USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 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 140:sc= -1.01 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -1.13 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.87 K(o=-7,f=-9.5) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.96 F(o=-8.8!,f=-7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -20:sc= 0.22 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= -0.955 K(o=-0.96,f=-2.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.211 K(o=-0.21,f=-1.7!) 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 3.792 -6.839 0.473 1.00 0.00 N ATOM 131 CA TYR A 13 2.924 -5.739 0.876 1.00 0.00 C ATOM 132 C TYR A 13 3.563 -4.924 1.997 1.00 0.00 C ATOM 133 O TYR A 13 3.611 -5.361 3.146 1.00 0.00 O ATOM 134 CB TYR A 13 1.565 -6.274 1.331 1.00 0.00 C ATOM 135 CG TYR A 13 0.899 -7.174 0.315 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.190 -6.642 -0.755 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.979 -8.557 0.424 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.421 -7.461 -1.685 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.373 -9.384 -0.502 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.327 -8.831 -1.554 1.00 0.00 C ATOM 141 OH TYR A 13 -0.933 -9.650 -2.479 1.00 0.00 O ATOM 0 HA TYR A 13 2.781 -5.088 0.014 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.694 -6.825 2.263 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.906 -5.433 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.115 -5.570 -0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.525 -8.993 1.248 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.969 -7.031 -2.510 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.447 -10.457 -0.403 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.770 -10.587 -2.243 1.00 0.00 H new ATOM 151 N GLU A 14 4.051 -3.737 1.652 1.00 0.00 N ATOM 152 CA GLU A 14 4.687 -2.860 2.629 1.00 0.00 C ATOM 153 C GLU A 14 4.179 -1.428 2.487 1.00 0.00 C ATOM 154 O GLU A 14 4.413 -0.772 1.472 1.00 0.00 O ATOM 155 CB GLU A 14 6.208 -2.892 2.462 1.00 0.00 C ATOM 156 CG GLU A 14 6.950 -2.047 3.484 1.00 0.00 C ATOM 157 CD GLU A 14 8.456 -2.131 3.326 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.934 -2.100 2.173 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.156 -2.229 4.356 1.00 0.00 O ATOM 0 H GLU A 14 4.018 -3.360 0.705 1.00 0.00 H new ATOM 0 HA GLU A 14 4.430 -3.221 3.625 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.552 -3.924 2.537 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.463 -2.544 1.461 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.636 -1.008 3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.675 -2.372 4.487 1.00 0.00 H new ATOM 166 N CYS A 15 3.481 -0.950 3.512 1.00 0.00 N ATOM 167 CA CYS A 15 2.938 0.402 3.503 1.00 0.00 C ATOM 168 C CYS A 15 4.041 1.430 3.268 1.00 0.00 C ATOM 169 O CYS A 15 5.183 1.237 3.685 1.00 0.00 O ATOM 170 CB CYS A 15 2.224 0.696 4.824 1.00 0.00 C ATOM 171 SG CYS A 15 1.722 2.436 5.027 1.00 0.00 S ATOM 0 H CYS A 15 3.278 -1.480 4.360 1.00 0.00 H new ATOM 0 HA CYS A 15 2.220 0.473 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.339 0.063 4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.881 0.420 5.649 1.00 0.00 H new ATOM 0 HG CYS A 15 0.545 2.487 5.576 1.00 0.00 H new ATOM 176 N CYS A 16 3.691 2.523 2.598 1.00 0.00 N ATOM 177 CA CYS A 16 4.649 3.582 2.306 1.00 0.00 C ATOM 178 C CYS A 16 4.356 4.826 3.140 1.00 0.00 C ATOM 179 O CYS A 16 5.243 5.641 3.389 1.00 0.00 O ATOM 180 CB CYS A 16 4.616 3.933 0.818 1.00 0.00 C ATOM 181 SG CYS A 16 5.691 5.330 0.359 1.00 0.00 S ATOM 0 H CYS A 16 2.750 2.698 2.247 1.00 0.00 H new ATOM 0 HA CYS A 16 5.644 3.219 2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.912 3.056 0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.590 4.169 0.534 1.00 0.00 H new ATOM 0 HG CYS A 16 5.953 6.041 1.415 1.00 0.00 H new ATOM 186 N GLU A 17 3.105 4.963 3.569 1.00 0.00 N ATOM 187 CA GLU A 17 2.695 6.107 4.374 1.00 0.00 C ATOM 188 C GLU A 17 3.532 6.205 5.646 1.00 0.00 C ATOM 189 O GLU A 17 4.017 7.280 6.003 1.00 0.00 O ATOM 190 CB GLU A 17 1.211 6.001 4.734 1.00 0.00 C ATOM 191 CG GLU A 17 0.286 6.576 3.675 1.00 0.00 C ATOM 192 CD GLU A 17 0.667 7.987 3.271 1.00 0.00 C ATOM 193 OE1 GLU A 17 1.520 8.137 2.371 1.00 0.00 O ATOM 194 OE2 GLU A 17 0.112 8.941 3.855 1.00 0.00 O ATOM 0 H GLU A 17 2.359 4.296 3.372 1.00 0.00 H new ATOM 0 HA GLU A 17 2.855 7.009 3.784 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.959 4.953 4.895 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.037 6.519 5.677 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.303 5.933 2.795 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.737 6.574 4.051 1.00 0.00 H new ATOM 201 N CYS A 18 3.698 5.076 6.327 1.00 0.00 N ATOM 202 CA CYS A 18 4.474 5.033 7.560 1.00 0.00 C ATOM 203 C CYS A 18 5.668 4.094 7.418 1.00 0.00 C ATOM 204 O CYS A 18 6.733 4.335 7.986 1.00 0.00 O ATOM 205 CB CYS A 18 3.594 4.583 8.727 1.00 0.00 C ATOM 206 SG CYS A 18 3.113 2.827 8.662 1.00 0.00 S ATOM 0 H CYS A 18 3.305 4.178 6.045 1.00 0.00 H new ATOM 0 HA CYS A 18 4.845 6.038 7.761 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.125 4.769 9.661 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.692 5.195 8.745 1.00 0.00 H new ATOM 0 HG CYS A 18 2.644 2.549 7.482 1.00 0.00 H new ATOM 211 N GLY A 19 5.483 3.021 6.654 1.00 0.00 N ATOM 212 CA GLY A 19 6.552 2.061 6.451 1.00 0.00 C ATOM 213 C GLY A 19 6.266 0.726 7.108 1.00 0.00 C ATOM 214 O GLY A 19 7.187 -0.018 7.447 1.00 0.00 O ATOM 0 H GLY A 19 4.612 2.800 6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.703 1.911 5.382 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.481 2.467 6.850 1.00 0.00 H new ATOM 218 N LYS A 20 4.986 0.421 7.292 1.00 0.00 N ATOM 219 CA LYS A 20 4.580 -0.833 7.914 1.00 0.00 C ATOM 220 C LYS A 20 4.562 -1.966 6.893 1.00 0.00 C ATOM 221 O LYS A 20 4.575 -1.728 5.686 1.00 0.00 O ATOM 222 CB LYS A 20 3.196 -0.685 8.552 1.00 0.00 C ATOM 223 CG LYS A 20 3.238 -0.176 9.982 1.00 0.00 C ATOM 224 CD LYS A 20 3.463 -1.307 10.971 1.00 0.00 C ATOM 225 CE LYS A 20 4.944 -1.582 11.176 1.00 0.00 C ATOM 226 NZ LYS A 20 5.229 -2.099 12.543 1.00 0.00 N ATOM 0 H LYS A 20 4.212 1.026 7.019 1.00 0.00 H new ATOM 0 HA LYS A 20 5.307 -1.077 8.689 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.598 -0.001 7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.691 -1.651 8.533 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.035 0.561 10.083 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.302 0.332 10.216 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.003 -1.053 11.926 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.971 -2.210 10.610 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.285 -2.306 10.436 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.510 -0.665 11.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.249 -2.274 12.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.928 -1.398 13.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.709 -2.987 12.694 1.00 0.00 H new ATOM 240 N VAL A 21 4.530 -3.201 7.386 1.00 0.00 N ATOM 241 CA VAL A 21 4.508 -4.371 6.516 1.00 0.00 C ATOM 242 C VAL A 21 3.346 -5.294 6.867 1.00 0.00 C ATOM 243 O VAL A 21 2.763 -5.193 7.947 1.00 0.00 O ATOM 244 CB VAL A 21 5.825 -5.163 6.607 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.844 -6.288 5.583 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.017 -4.238 6.417 1.00 0.00 C ATOM 0 H VAL A 21 4.519 -3.416 8.383 1.00 0.00 H new ATOM 0 HA VAL A 21 4.383 -4.006 5.497 1.00 0.00 H new ATOM 0 HB VAL A 21 5.894 -5.607 7.600 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.783 -6.837 5.662 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.011 -6.965 5.771 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.752 -5.869 4.581 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.939 -4.815 6.484 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.957 -3.763 5.438 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.010 -3.472 7.193 1.00 0.00 H new ATOM 256 N PHE A 22 3.016 -6.196 5.948 1.00 0.00 N ATOM 257 CA PHE A 22 1.923 -7.138 6.160 1.00 0.00 C ATOM 258 C PHE A 22 2.114 -8.391 5.311 1.00 0.00 C ATOM 259 O PHE A 22 3.073 -8.497 4.547 1.00 0.00 O ATOM 260 CB PHE A 22 0.583 -6.481 5.826 1.00 0.00 C ATOM 261 CG PHE A 22 0.256 -5.306 6.703 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.894 -4.089 6.520 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.689 -5.418 7.710 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.596 -3.007 7.326 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.992 -4.339 8.519 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.349 -3.131 8.326 1.00 0.00 C ATOM 0 H PHE A 22 3.490 -6.294 5.050 1.00 0.00 H new ATOM 0 HA PHE A 22 1.925 -7.428 7.211 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.596 -6.155 4.786 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.209 -7.224 5.917 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.632 -3.985 5.739 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.195 -6.360 7.865 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.102 -2.065 7.174 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.730 -4.440 9.301 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.585 -2.286 8.956 1.00 0.00 H new ATOM 276 N SER A 23 1.193 -9.339 5.451 1.00 0.00 N ATOM 277 CA SER A 23 1.261 -10.588 4.701 1.00 0.00 C ATOM 278 C SER A 23 0.333 -10.545 3.490 1.00 0.00 C ATOM 279 O SER A 23 0.738 -10.868 2.373 1.00 0.00 O ATOM 280 CB SER A 23 0.889 -11.769 5.600 1.00 0.00 C ATOM 281 OG SER A 23 1.921 -12.044 6.532 1.00 0.00 O ATOM 0 H SER A 23 0.391 -9.266 6.077 1.00 0.00 H new ATOM 0 HA SER A 23 2.285 -10.717 4.349 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.037 -11.548 6.132 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.702 -12.652 4.988 1.00 0.00 H new ATOM 0 HG SER A 23 1.659 -12.801 7.096 1.00 0.00 H new ATOM 287 N ARG A 24 -0.912 -10.143 3.720 1.00 0.00 N ATOM 288 CA ARG A 24 -1.898 -10.059 2.650 1.00 0.00 C ATOM 289 C ARG A 24 -2.385 -8.623 2.471 1.00 0.00 C ATOM 290 O ARG A 24 -2.587 -7.899 3.446 1.00 0.00 O ATOM 291 CB ARG A 24 -3.084 -10.978 2.946 1.00 0.00 C ATOM 292 CG ARG A 24 -2.699 -12.441 3.093 1.00 0.00 C ATOM 293 CD ARG A 24 -3.782 -13.233 3.808 1.00 0.00 C ATOM 294 NE ARG A 24 -4.782 -13.754 2.879 1.00 0.00 N ATOM 295 CZ ARG A 24 -5.992 -14.156 3.252 1.00 0.00 C ATOM 296 NH1 ARG A 24 -6.351 -14.096 4.527 1.00 0.00 N ATOM 297 NH2 ARG A 24 -6.847 -14.618 2.349 1.00 0.00 N ATOM 0 H ARG A 24 -1.262 -9.870 4.638 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.421 -10.381 1.724 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.571 -10.645 3.863 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.816 -10.882 2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.522 -12.872 2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.764 -12.518 3.648 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.327 -14.060 4.352 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.270 -12.596 4.546 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.538 -13.812 1.890 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.697 -13.740 5.225 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.281 -14.405 4.810 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.576 -14.665 1.367 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.776 -14.926 2.637 1.00 0.00 H new ATOM 311 N LYS A 25 -2.573 -8.219 1.219 1.00 0.00 N ATOM 312 CA LYS A 25 -3.037 -6.872 0.911 1.00 0.00 C ATOM 313 C LYS A 25 -4.153 -6.450 1.862 1.00 0.00 C ATOM 314 O LYS A 25 -4.078 -5.396 2.494 1.00 0.00 O ATOM 315 CB LYS A 25 -3.530 -6.798 -0.535 1.00 0.00 C ATOM 316 CG LYS A 25 -4.223 -5.490 -0.876 1.00 0.00 C ATOM 317 CD LYS A 25 -3.265 -4.314 -0.794 1.00 0.00 C ATOM 318 CE LYS A 25 -2.577 -4.062 -2.127 1.00 0.00 C ATOM 319 NZ LYS A 25 -3.434 -3.270 -3.053 1.00 0.00 N ATOM 0 H LYS A 25 -2.411 -8.806 0.401 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.198 -6.188 1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.682 -6.936 -1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.219 -7.623 -0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.642 -5.550 -1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.057 -5.330 -0.192 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.810 -3.420 -0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.515 -4.507 -0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.640 -3.532 -1.957 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.325 -5.015 -2.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.929 -3.120 -3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.318 -3.787 -3.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.654 -2.350 -2.621 1.00 0.00 H new ATOM 333 N ASP A 26 -5.185 -7.280 1.960 1.00 0.00 N ATOM 334 CA ASP A 26 -6.315 -6.994 2.836 1.00 0.00 C ATOM 335 C ASP A 26 -5.841 -6.406 4.162 1.00 0.00 C ATOM 336 O ASP A 26 -6.257 -5.316 4.551 1.00 0.00 O ATOM 337 CB ASP A 26 -7.126 -8.266 3.090 1.00 0.00 C ATOM 338 CG ASP A 26 -8.445 -7.984 3.782 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.009 -6.892 3.560 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.913 -8.854 4.546 1.00 0.00 O ATOM 0 H ASP A 26 -5.263 -8.156 1.444 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.950 -6.260 2.340 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.317 -8.767 2.141 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.538 -8.952 3.700 1.00 0.00 H new ATOM 345 N GLN A 27 -4.969 -7.137 4.849 1.00 0.00 N ATOM 346 CA GLN A 27 -4.440 -6.688 6.131 1.00 0.00 C ATOM 347 C GLN A 27 -3.756 -5.332 5.993 1.00 0.00 C ATOM 348 O GLN A 27 -3.714 -4.547 6.941 1.00 0.00 O ATOM 349 CB GLN A 27 -3.453 -7.716 6.688 1.00 0.00 C ATOM 350 CG GLN A 27 -4.020 -9.125 6.763 1.00 0.00 C ATOM 351 CD GLN A 27 -5.445 -9.154 7.277 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.837 -8.327 8.101 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.231 -10.108 6.792 1.00 0.00 N ATOM 0 H GLN A 27 -4.614 -8.042 4.539 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.275 -6.584 6.824 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.560 -7.725 6.063 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.141 -7.405 7.685 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.986 -9.579 5.773 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.391 -9.732 7.414 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.865 -10.773 6.110 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.201 -10.176 7.101 1.00 0.00 H new ATOM 362 N LEU A 28 -3.221 -5.063 4.807 1.00 0.00 N ATOM 363 CA LEU A 28 -2.538 -3.801 4.545 1.00 0.00 C ATOM 364 C LEU A 28 -3.541 -2.665 4.368 1.00 0.00 C ATOM 365 O LEU A 28 -3.370 -1.580 4.924 1.00 0.00 O ATOM 366 CB LEU A 28 -1.663 -3.922 3.296 1.00 0.00 C ATOM 367 CG LEU A 28 -0.750 -2.733 2.998 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.562 -2.863 3.756 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.495 -2.618 1.502 1.00 0.00 C ATOM 0 H LEU A 28 -3.247 -5.702 4.012 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.906 -3.573 5.404 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.044 -4.814 3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.313 -4.080 2.435 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.250 -1.824 3.332 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.199 -2.007 3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.362 -2.895 4.827 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.067 -3.780 3.454 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.157 -1.766 1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.017 -3.530 1.143 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.442 -2.476 0.981 1.00 0.00 H new ATOM 381 N VAL A 29 -4.589 -2.924 3.593 1.00 0.00 N ATOM 382 CA VAL A 29 -5.622 -1.925 3.346 1.00 0.00 C ATOM 383 C VAL A 29 -6.230 -1.428 4.652 1.00 0.00 C ATOM 384 O VAL A 29 -6.359 -0.223 4.870 1.00 0.00 O ATOM 385 CB VAL A 29 -6.744 -2.486 2.452 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.920 -1.522 2.402 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.217 -2.771 1.053 1.00 0.00 C ATOM 0 H VAL A 29 -4.745 -3.817 3.125 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.140 -1.093 2.833 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.093 -3.425 2.882 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.703 -1.935 1.766 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.311 -1.373 3.408 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.590 -0.566 1.996 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.022 -3.167 0.434 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.840 -1.849 0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.411 -3.502 1.110 1.00 0.00 H new ATOM 397 N SER A 30 -6.601 -2.364 5.520 1.00 0.00 N ATOM 398 CA SER A 30 -7.199 -2.021 6.805 1.00 0.00 C ATOM 399 C SER A 30 -6.277 -1.107 7.607 1.00 0.00 C ATOM 400 O SER A 30 -6.724 -0.375 8.490 1.00 0.00 O ATOM 401 CB SER A 30 -7.500 -3.290 7.605 1.00 0.00 C ATOM 402 OG SER A 30 -8.127 -2.978 8.838 1.00 0.00 O ATOM 0 H SER A 30 -6.498 -3.366 5.357 1.00 0.00 H new ATOM 0 HA SER A 30 -8.132 -1.490 6.614 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.145 -3.947 7.022 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.574 -3.835 7.791 1.00 0.00 H new ATOM 0 HG SER A 30 -8.311 -3.805 9.330 1.00 0.00 H new ATOM 408 N HIS A 31 -4.986 -1.157 7.292 1.00 0.00 N ATOM 409 CA HIS A 31 -3.999 -0.333 7.982 1.00 0.00 C ATOM 410 C HIS A 31 -3.835 1.015 7.287 1.00 0.00 C ATOM 411 O HIS A 31 -3.971 2.066 7.911 1.00 0.00 O ATOM 412 CB HIS A 31 -2.653 -1.056 8.043 1.00 0.00 C ATOM 413 CG HIS A 31 -1.488 -0.138 8.246 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.053 0.262 9.492 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.665 0.459 7.352 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.014 1.067 9.356 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.242 1.202 8.067 1.00 0.00 N ATOM 0 H HIS A 31 -4.599 -1.758 6.565 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.355 -0.157 8.997 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.677 -1.783 8.854 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.508 -1.615 7.118 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.468 -0.020 10.380 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.713 0.368 6.277 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.533 1.535 10.161 1.00 0.00 H new ATOM 425 N GLN A 32 -3.540 0.975 5.991 1.00 0.00 N ATOM 426 CA GLN A 32 -3.355 2.193 5.212 1.00 0.00 C ATOM 427 C GLN A 32 -4.524 3.152 5.416 1.00 0.00 C ATOM 428 O GLN A 32 -4.392 4.360 5.218 1.00 0.00 O ATOM 429 CB GLN A 32 -3.208 1.857 3.727 1.00 0.00 C ATOM 430 CG GLN A 32 -2.008 0.978 3.418 1.00 0.00 C ATOM 431 CD GLN A 32 -2.012 0.464 1.992 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.008 -0.087 1.521 1.00 0.00 O ATOM 433 NE2 GLN A 32 -0.896 0.642 1.294 1.00 0.00 N ATOM 0 H GLN A 32 -3.424 0.112 5.459 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.444 2.681 5.558 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.113 1.355 3.385 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.124 2.784 3.160 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.093 1.544 3.593 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.996 0.132 4.105 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.094 1.104 1.723 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.841 0.317 0.329 1.00 0.00 H new ATOM 442 N LYS A 33 -5.668 2.606 5.813 1.00 0.00 N ATOM 443 CA LYS A 33 -6.861 3.411 6.044 1.00 0.00 C ATOM 444 C LYS A 33 -6.632 4.410 7.174 1.00 0.00 C ATOM 445 O LYS A 33 -7.157 5.524 7.149 1.00 0.00 O ATOM 446 CB LYS A 33 -8.052 2.511 6.379 1.00 0.00 C ATOM 447 CG LYS A 33 -8.648 1.815 5.168 1.00 0.00 C ATOM 448 CD LYS A 33 -9.617 0.718 5.576 1.00 0.00 C ATOM 449 CE LYS A 33 -11.000 1.278 5.872 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.780 0.383 6.771 1.00 0.00 N ATOM 0 H LYS A 33 -5.794 1.608 5.982 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.078 3.965 5.131 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.736 1.758 7.101 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.825 3.110 6.860 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.165 2.545 4.545 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.848 1.389 4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.686 -0.023 4.779 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.235 0.203 6.458 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.903 2.261 6.333 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.543 1.417 4.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.716 0.800 6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.895 -0.547 6.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.274 0.271 7.673 1.00 0.00 H new ATOM 464 N THR A 34 -5.843 4.005 8.165 1.00 0.00 N ATOM 465 CA THR A 34 -5.545 4.865 9.304 1.00 0.00 C ATOM 466 C THR A 34 -4.816 6.129 8.862 1.00 0.00 C ATOM 467 O THR A 34 -4.808 7.134 9.574 1.00 0.00 O ATOM 468 CB THR A 34 -4.686 4.131 10.351 1.00 0.00 C ATOM 469 OG1 THR A 34 -4.566 4.930 11.533 1.00 0.00 O ATOM 470 CG2 THR A 34 -3.303 3.823 9.798 1.00 0.00 C ATOM 0 H THR A 34 -5.399 3.087 8.202 1.00 0.00 H new ATOM 0 HA THR A 34 -6.500 5.138 9.754 1.00 0.00 H new ATOM 0 HB THR A 34 -5.178 3.190 10.597 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.020 4.456 12.194 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.715 3.305 10.556 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.397 3.190 8.916 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.804 4.753 9.526 1.00 0.00 H new ATOM 478 N HIS A 35 -4.205 6.073 7.683 1.00 0.00 N ATOM 479 CA HIS A 35 -3.474 7.215 7.146 1.00 0.00 C ATOM 480 C HIS A 35 -4.411 8.153 6.390 1.00 0.00 C ATOM 481 O HIS A 35 -5.151 7.725 5.504 1.00 0.00 O ATOM 482 CB HIS A 35 -2.353 6.741 6.221 1.00 0.00 C ATOM 483 CG HIS A 35 -1.301 5.936 6.919 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.686 4.784 6.562 1.00 0.00 N flip ATOM 485 CD2 HIS A 35 -0.766 6.293 8.138 1.00 0.00 C flip ATOM 486 CE1 HIS A 35 0.201 4.470 7.562 1.00 0.00 C flip ATOM 487 NE2 HIS A 35 0.134 5.396 8.501 1.00 0.00 N flip ATOM 0 H HIS A 35 -4.202 5.249 7.081 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.038 7.761 7.982 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.784 6.142 5.418 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.886 7.609 5.756 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.851 4.249 5.709 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.040 7.169 8.708 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.848 3.606 7.578 1.00 0.00 H new