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 167:sc= -1.04 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.433 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.483 K(o=-1.8,f=-2.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.149 K(o=-1.8,f=-3.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -53:sc= -0.268 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+ -119:sc= -0.289 (180deg=-2.43) USER MOD Single : A 27 GLN : amide:sc= 0.097 K(o=0.097,f=-2.5) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.048 K(o=-0.048,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -82:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.403 -6.223 0.682 1.00 0.00 N ATOM 131 CA TYR A 13 2.445 -5.397 1.407 1.00 0.00 C ATOM 132 C TYR A 13 3.157 -4.477 2.394 1.00 0.00 C ATOM 133 O TYR A 13 2.787 -4.401 3.566 1.00 0.00 O ATOM 134 CB TYR A 13 1.439 -6.278 2.148 1.00 0.00 C ATOM 135 CG TYR A 13 0.955 -7.459 1.338 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.508 -7.295 0.032 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.946 -8.739 1.877 1.00 0.00 C ATOM 138 CE1 TYR A 13 0.065 -8.371 -0.712 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.506 -9.822 1.140 1.00 0.00 C ATOM 140 CZ TYR A 13 0.066 -9.632 -0.154 1.00 0.00 C ATOM 141 OH TYR A 13 -0.374 -10.707 -0.892 1.00 0.00 O ATOM 0 HA TYR A 13 1.913 -4.780 0.682 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.896 -6.642 3.068 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.581 -5.671 2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.507 -6.309 -0.409 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.289 -8.891 2.890 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.280 -8.226 -1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.506 -10.811 1.574 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.308 -11.523 -0.353 1.00 0.00 H new ATOM 151 N GLU A 14 4.179 -3.778 1.911 1.00 0.00 N ATOM 152 CA GLU A 14 4.943 -2.863 2.750 1.00 0.00 C ATOM 153 C GLU A 14 4.401 -1.441 2.638 1.00 0.00 C ATOM 154 O GLU A 14 4.617 -0.759 1.635 1.00 0.00 O ATOM 155 CB GLU A 14 6.422 -2.889 2.358 1.00 0.00 C ATOM 156 CG GLU A 14 7.345 -2.322 3.423 1.00 0.00 C ATOM 157 CD GLU A 14 8.790 -2.735 3.224 1.00 0.00 C ATOM 158 OE1 GLU A 14 9.024 -3.849 2.711 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.688 -1.943 3.581 1.00 0.00 O ATOM 0 H GLU A 14 4.497 -3.828 0.943 1.00 0.00 H new ATOM 0 HA GLU A 14 4.843 -3.191 3.785 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.715 -3.917 2.146 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.555 -2.323 1.436 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.278 -1.234 3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.008 -2.655 4.405 1.00 0.00 H new ATOM 166 N CYS A 15 3.697 -0.999 3.674 1.00 0.00 N ATOM 167 CA CYS A 15 3.122 0.341 3.694 1.00 0.00 C ATOM 168 C CYS A 15 4.189 1.394 3.409 1.00 0.00 C ATOM 169 O CYS A 15 5.053 1.661 4.245 1.00 0.00 O ATOM 170 CB CYS A 15 2.465 0.617 5.047 1.00 0.00 C ATOM 171 SG CYS A 15 1.662 2.248 5.165 1.00 0.00 S ATOM 0 H CYS A 15 3.511 -1.550 4.512 1.00 0.00 H new ATOM 0 HA CYS A 15 2.364 0.396 2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.723 -0.157 5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.221 0.539 5.829 1.00 0.00 H new ATOM 0 HG CYS A 15 0.915 2.288 6.228 1.00 0.00 H new ATOM 176 N CYS A 16 4.121 1.991 2.223 1.00 0.00 N ATOM 177 CA CYS A 16 5.080 3.015 1.827 1.00 0.00 C ATOM 178 C CYS A 16 4.678 4.379 2.379 1.00 0.00 C ATOM 179 O CYS A 16 4.776 5.393 1.688 1.00 0.00 O ATOM 180 CB CYS A 16 5.186 3.081 0.302 1.00 0.00 C ATOM 181 SG CYS A 16 6.576 4.090 -0.304 1.00 0.00 S ATOM 0 H CYS A 16 3.412 1.783 1.520 1.00 0.00 H new ATOM 0 HA CYS A 16 6.052 2.747 2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.289 2.069 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.256 3.485 -0.099 1.00 0.00 H new ATOM 0 HG CYS A 16 6.530 5.267 0.245 1.00 0.00 H new ATOM 186 N GLU A 17 4.225 4.396 3.629 1.00 0.00 N ATOM 187 CA GLU A 17 3.808 5.635 4.273 1.00 0.00 C ATOM 188 C GLU A 17 4.466 5.785 5.642 1.00 0.00 C ATOM 189 O GLU A 17 4.946 6.862 5.999 1.00 0.00 O ATOM 190 CB GLU A 17 2.286 5.673 4.420 1.00 0.00 C ATOM 191 CG GLU A 17 1.545 5.611 3.095 1.00 0.00 C ATOM 192 CD GLU A 17 0.062 5.891 3.242 1.00 0.00 C ATOM 193 OE1 GLU A 17 -0.300 7.058 3.500 1.00 0.00 O ATOM 194 OE2 GLU A 17 -0.738 4.942 3.100 1.00 0.00 O ATOM 0 H GLU A 17 4.138 3.566 4.215 1.00 0.00 H new ATOM 0 HA GLU A 17 4.126 6.466 3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.969 4.837 5.044 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.003 6.586 4.943 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.981 6.334 2.405 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.682 4.625 2.652 1.00 0.00 H new ATOM 201 N CYS A 18 4.484 4.698 6.406 1.00 0.00 N ATOM 202 CA CYS A 18 5.081 4.706 7.736 1.00 0.00 C ATOM 203 C CYS A 18 6.187 3.660 7.842 1.00 0.00 C ATOM 204 O CYS A 18 7.264 3.932 8.369 1.00 0.00 O ATOM 205 CB CYS A 18 4.012 4.444 8.799 1.00 0.00 C ATOM 206 SG CYS A 18 3.211 2.814 8.662 1.00 0.00 S ATOM 0 H CYS A 18 4.091 3.799 6.126 1.00 0.00 H new ATOM 0 HA CYS A 18 5.518 5.690 7.905 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.467 4.532 9.786 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.249 5.219 8.730 1.00 0.00 H new ATOM 0 HG CYS A 18 2.707 2.677 7.471 1.00 0.00 H new ATOM 211 N GLY A 19 5.911 2.461 7.337 1.00 0.00 N ATOM 212 CA GLY A 19 6.891 1.392 7.385 1.00 0.00 C ATOM 213 C GLY A 19 6.379 0.168 8.117 1.00 0.00 C ATOM 214 O GLY A 19 7.017 -0.319 9.051 1.00 0.00 O ATOM 0 H GLY A 19 5.026 2.211 6.896 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.170 1.113 6.369 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.795 1.754 7.876 1.00 0.00 H new ATOM 218 N LYS A 20 5.222 -0.331 7.694 1.00 0.00 N ATOM 219 CA LYS A 20 4.623 -1.507 8.316 1.00 0.00 C ATOM 220 C LYS A 20 4.291 -2.566 7.269 1.00 0.00 C ATOM 221 O LYS A 20 3.650 -2.276 6.259 1.00 0.00 O ATOM 222 CB LYS A 20 3.356 -1.115 9.079 1.00 0.00 C ATOM 223 CG LYS A 20 3.624 -0.629 10.493 1.00 0.00 C ATOM 224 CD LYS A 20 2.335 -0.271 11.213 1.00 0.00 C ATOM 225 CE LYS A 20 2.580 0.734 12.329 1.00 0.00 C ATOM 226 NZ LYS A 20 1.390 1.596 12.570 1.00 0.00 N ATOM 0 H LYS A 20 4.680 0.060 6.923 1.00 0.00 H new ATOM 0 HA LYS A 20 5.346 -1.926 9.015 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.837 -0.332 8.527 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.686 -1.974 9.120 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.151 -1.403 11.051 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.278 0.242 10.461 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.622 0.142 10.500 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.886 -1.174 11.627 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.836 0.203 13.246 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.436 1.359 12.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.597 2.267 13.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.161 2.122 11.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.580 1.002 12.839 1.00 0.00 H new ATOM 240 N VAL A 21 4.731 -3.795 7.518 1.00 0.00 N ATOM 241 CA VAL A 21 4.479 -4.898 6.599 1.00 0.00 C ATOM 242 C VAL A 21 3.264 -5.710 7.035 1.00 0.00 C ATOM 243 O VAL A 21 2.841 -5.643 8.190 1.00 0.00 O ATOM 244 CB VAL A 21 5.698 -5.834 6.497 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.466 -6.899 5.436 1.00 0.00 C ATOM 246 CG2 VAL A 21 6.957 -5.035 6.196 1.00 0.00 C ATOM 0 H VAL A 21 5.264 -4.052 8.349 1.00 0.00 H new ATOM 0 HA VAL A 21 4.286 -4.457 5.621 1.00 0.00 H new ATOM 0 HB VAL A 21 5.833 -6.334 7.456 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.338 -7.551 5.378 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.588 -7.489 5.699 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.306 -6.421 4.470 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.809 -5.711 6.127 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.835 -4.507 5.250 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.130 -4.314 6.995 1.00 0.00 H new ATOM 256 N PHE A 22 2.707 -6.478 6.105 1.00 0.00 N ATOM 257 CA PHE A 22 1.540 -7.304 6.393 1.00 0.00 C ATOM 258 C PHE A 22 1.662 -8.670 5.724 1.00 0.00 C ATOM 259 O PHE A 22 2.426 -8.842 4.774 1.00 0.00 O ATOM 260 CB PHE A 22 0.265 -6.604 5.919 1.00 0.00 C ATOM 261 CG PHE A 22 -0.047 -5.347 6.680 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.530 -4.141 6.316 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.917 -5.371 7.757 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.246 -2.983 7.015 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.206 -4.216 8.460 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.624 -3.020 8.087 1.00 0.00 C ATOM 0 H PHE A 22 3.045 -6.546 5.145 1.00 0.00 H new ATOM 0 HA PHE A 22 1.487 -7.451 7.472 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.364 -6.363 4.861 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.574 -7.293 6.012 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.209 -4.105 5.477 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.375 -6.303 8.052 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.704 -2.050 6.723 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.885 -4.249 9.299 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.849 -2.116 8.633 1.00 0.00 H new ATOM 276 N SER A 23 0.905 -9.639 6.229 1.00 0.00 N ATOM 277 CA SER A 23 0.931 -10.991 5.684 1.00 0.00 C ATOM 278 C SER A 23 -0.047 -11.128 4.521 1.00 0.00 C ATOM 279 O SER A 23 0.237 -11.805 3.533 1.00 0.00 O ATOM 280 CB SER A 23 0.590 -12.009 6.774 1.00 0.00 C ATOM 281 OG SER A 23 1.751 -12.409 7.481 1.00 0.00 O ATOM 0 H SER A 23 0.266 -9.513 7.014 1.00 0.00 H new ATOM 0 HA SER A 23 1.937 -11.187 5.314 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.131 -11.576 7.468 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.115 -12.882 6.325 1.00 0.00 H new ATOM 0 HG SER A 23 1.505 -13.058 8.173 1.00 0.00 H new ATOM 287 N ARG A 24 -1.200 -10.479 4.647 1.00 0.00 N ATOM 288 CA ARG A 24 -2.221 -10.527 3.607 1.00 0.00 C ATOM 289 C ARG A 24 -2.649 -9.121 3.199 1.00 0.00 C ATOM 290 O ARG A 24 -3.030 -8.307 4.040 1.00 0.00 O ATOM 291 CB ARG A 24 -3.436 -11.320 4.093 1.00 0.00 C ATOM 292 CG ARG A 24 -3.109 -12.747 4.502 1.00 0.00 C ATOM 293 CD ARG A 24 -4.274 -13.400 5.228 1.00 0.00 C ATOM 294 NE ARG A 24 -3.876 -14.631 5.906 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.047 -14.664 6.943 1.00 0.00 C ATOM 296 NH1 ARG A 24 -2.532 -13.539 7.420 1.00 0.00 N ATOM 297 NH2 ARG A 24 -2.733 -15.823 7.506 1.00 0.00 N ATOM 0 H ARG A 24 -1.450 -9.914 5.458 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.794 -11.025 2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.882 -10.801 4.942 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.186 -11.341 3.302 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.857 -13.331 3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.230 -12.749 5.147 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.684 -12.701 5.957 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.068 -13.620 4.515 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.256 -15.514 5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.772 -12.646 6.990 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.896 -13.567 8.217 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.128 -16.690 7.143 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.096 -15.847 8.302 1.00 0.00 H new ATOM 311 N LYS A 25 -2.582 -8.841 1.901 1.00 0.00 N ATOM 312 CA LYS A 25 -2.962 -7.534 1.379 1.00 0.00 C ATOM 313 C LYS A 25 -4.139 -6.958 2.160 1.00 0.00 C ATOM 314 O LYS A 25 -4.101 -5.808 2.600 1.00 0.00 O ATOM 315 CB LYS A 25 -3.323 -7.640 -0.104 1.00 0.00 C ATOM 316 CG LYS A 25 -3.771 -6.324 -0.717 1.00 0.00 C ATOM 317 CD LYS A 25 -2.585 -5.481 -1.155 1.00 0.00 C ATOM 318 CE LYS A 25 -3.030 -4.262 -1.948 1.00 0.00 C ATOM 319 NZ LYS A 25 -3.819 -3.315 -1.112 1.00 0.00 N ATOM 0 H LYS A 25 -2.268 -9.503 1.191 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.110 -6.863 1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.458 -8.012 -0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.118 -8.376 -0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.415 -6.521 -1.574 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.366 -5.768 0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.022 -5.160 -0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.912 -6.086 -1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.155 -3.750 -2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.630 -4.582 -2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.774 -3.212 -1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.887 -3.683 -0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.347 -2.388 -1.098 1.00 0.00 H new ATOM 333 N ASP A 26 -5.181 -7.763 2.330 1.00 0.00 N ATOM 334 CA ASP A 26 -6.368 -7.334 3.060 1.00 0.00 C ATOM 335 C ASP A 26 -5.984 -6.516 4.289 1.00 0.00 C ATOM 336 O ASP A 26 -6.439 -5.386 4.461 1.00 0.00 O ATOM 337 CB ASP A 26 -7.202 -8.546 3.479 1.00 0.00 C ATOM 338 CG ASP A 26 -8.556 -8.152 4.035 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.312 -7.461 3.321 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.860 -8.536 5.184 1.00 0.00 O ATOM 0 H ASP A 26 -5.228 -8.717 1.972 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.963 -6.705 2.398 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.342 -9.202 2.620 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.656 -9.117 4.230 1.00 0.00 H new ATOM 345 N GLN A 27 -5.144 -7.096 5.141 1.00 0.00 N ATOM 346 CA GLN A 27 -4.700 -6.421 6.355 1.00 0.00 C ATOM 347 C GLN A 27 -4.099 -5.058 6.031 1.00 0.00 C ATOM 348 O GLN A 27 -4.237 -4.107 6.802 1.00 0.00 O ATOM 349 CB GLN A 27 -3.675 -7.281 7.096 1.00 0.00 C ATOM 350 CG GLN A 27 -4.173 -8.682 7.415 1.00 0.00 C ATOM 351 CD GLN A 27 -3.110 -9.544 8.068 1.00 0.00 C ATOM 352 OE1 GLN A 27 -1.963 -9.578 7.623 1.00 0.00 O ATOM 353 NE2 GLN A 27 -3.488 -10.246 9.130 1.00 0.00 N ATOM 0 H GLN A 27 -4.758 -8.031 5.013 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.569 -6.271 6.996 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.771 -7.355 6.492 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.398 -6.782 8.025 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.037 -8.615 8.076 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.511 -9.162 6.496 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.450 -10.187 9.464 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.816 -10.844 9.611 1.00 0.00 H new ATOM 362 N LEU A 28 -3.430 -4.968 4.886 1.00 0.00 N ATOM 363 CA LEU A 28 -2.807 -3.721 4.460 1.00 0.00 C ATOM 364 C LEU A 28 -3.862 -2.680 4.099 1.00 0.00 C ATOM 365 O LEU A 28 -3.784 -1.528 4.525 1.00 0.00 O ATOM 366 CB LEU A 28 -1.889 -3.970 3.261 1.00 0.00 C ATOM 367 CG LEU A 28 -1.049 -2.778 2.800 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.289 -2.756 3.522 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.844 -2.822 1.293 1.00 0.00 C ATOM 0 H LEU A 28 -3.306 -5.745 4.237 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.214 -3.338 5.291 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.215 -4.790 3.509 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.501 -4.303 2.423 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.586 -1.862 3.047 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.873 -1.901 3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.122 -2.676 4.596 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.833 -3.676 3.307 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.244 -1.967 0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.329 -3.744 1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.812 -2.787 0.793 1.00 0.00 H new ATOM 381 N VAL A 29 -4.850 -3.095 3.312 1.00 0.00 N ATOM 382 CA VAL A 29 -5.923 -2.200 2.896 1.00 0.00 C ATOM 383 C VAL A 29 -6.580 -1.533 4.099 1.00 0.00 C ATOM 384 O VAL A 29 -6.798 -0.322 4.108 1.00 0.00 O ATOM 385 CB VAL A 29 -6.999 -2.950 2.089 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.122 -2.006 1.688 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.382 -3.608 0.863 1.00 0.00 C ATOM 0 H VAL A 29 -4.929 -4.045 2.950 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.470 -1.437 2.263 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.422 -3.732 2.720 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.872 -2.554 1.119 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.581 -1.586 2.583 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.718 -1.200 1.075 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.156 -4.134 0.304 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.931 -2.845 0.229 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.616 -4.317 1.177 1.00 0.00 H new ATOM 397 N SER A 30 -6.892 -2.332 5.114 1.00 0.00 N ATOM 398 CA SER A 30 -7.528 -1.820 6.323 1.00 0.00 C ATOM 399 C SER A 30 -6.631 -0.799 7.017 1.00 0.00 C ATOM 400 O SER A 30 -7.090 0.263 7.438 1.00 0.00 O ATOM 401 CB SER A 30 -7.849 -2.969 7.281 1.00 0.00 C ATOM 402 OG SER A 30 -8.609 -3.975 6.635 1.00 0.00 O ATOM 0 H SER A 30 -6.715 -3.336 5.124 1.00 0.00 H new ATOM 0 HA SER A 30 -8.456 -1.326 6.035 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.922 -3.398 7.663 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.401 -2.587 8.140 1.00 0.00 H new ATOM 0 HG SER A 30 -8.799 -4.698 7.268 1.00 0.00 H new ATOM 408 N HIS A 31 -5.349 -1.130 7.134 1.00 0.00 N ATOM 409 CA HIS A 31 -4.386 -0.242 7.776 1.00 0.00 C ATOM 410 C HIS A 31 -4.271 1.076 7.017 1.00 0.00 C ATOM 411 O HIS A 31 -4.552 2.143 7.562 1.00 0.00 O ATOM 412 CB HIS A 31 -3.016 -0.917 7.861 1.00 0.00 C ATOM 413 CG HIS A 31 -1.903 0.028 8.196 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.832 0.713 9.390 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.812 0.397 7.486 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.746 1.465 9.399 1.00 0.00 C ATOM 417 NE2 HIS A 31 -0.109 1.292 8.255 1.00 0.00 N ATOM 0 H HIS A 31 -4.953 -2.006 6.793 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.741 -0.030 8.784 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.054 -1.703 8.615 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.798 -1.399 6.908 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.512 0.649 10.148 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.544 0.052 6.498 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.432 2.112 10.205 1.00 0.00 H new ATOM 425 N GLN A 32 -3.855 0.993 5.757 1.00 0.00 N ATOM 426 CA GLN A 32 -3.702 2.180 4.924 1.00 0.00 C ATOM 427 C GLN A 32 -4.770 3.218 5.253 1.00 0.00 C ATOM 428 O GLN A 32 -4.480 4.409 5.362 1.00 0.00 O ATOM 429 CB GLN A 32 -3.779 1.803 3.444 1.00 0.00 C ATOM 430 CG GLN A 32 -2.548 1.070 2.937 1.00 0.00 C ATOM 431 CD GLN A 32 -2.726 0.532 1.531 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.849 0.331 1.068 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.615 0.295 0.842 1.00 0.00 N ATOM 0 H GLN A 32 -3.618 0.117 5.291 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.724 2.614 5.131 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.656 1.177 3.283 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.921 2.709 2.854 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.693 1.746 2.958 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.318 0.245 3.611 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.704 0.476 1.265 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.673 -0.068 -0.110 1.00 0.00 H new ATOM 442 N LYS A 33 -6.006 2.758 5.411 1.00 0.00 N ATOM 443 CA LYS A 33 -7.119 3.645 5.729 1.00 0.00 C ATOM 444 C LYS A 33 -6.705 4.687 6.763 1.00 0.00 C ATOM 445 O LYS A 33 -6.925 5.884 6.575 1.00 0.00 O ATOM 446 CB LYS A 33 -8.309 2.837 6.251 1.00 0.00 C ATOM 447 CG LYS A 33 -8.912 1.904 5.216 1.00 0.00 C ATOM 448 CD LYS A 33 -9.847 0.891 5.855 1.00 0.00 C ATOM 449 CE LYS A 33 -10.294 -0.164 4.855 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.268 0.382 3.870 1.00 0.00 N ATOM 0 H LYS A 33 -6.263 1.775 5.324 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.412 4.162 4.815 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.990 2.252 7.113 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.079 3.525 6.600 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.458 2.487 4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.115 1.382 4.687 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.344 0.409 6.694 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.720 1.404 6.259 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.424 -0.555 4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.747 -1.000 5.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.548 -0.368 3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -12.109 0.732 4.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.828 1.164 3.344 1.00 0.00 H new ATOM 464 N THR A 34 -6.103 4.225 7.854 1.00 0.00 N ATOM 465 CA THR A 34 -5.659 5.117 8.918 1.00 0.00 C ATOM 466 C THR A 34 -4.945 6.338 8.349 1.00 0.00 C ATOM 467 O THR A 34 -5.196 7.468 8.769 1.00 0.00 O ATOM 468 CB THR A 34 -4.715 4.396 9.898 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.536 3.960 9.212 1.00 0.00 O ATOM 470 CG2 THR A 34 -5.407 3.200 10.536 1.00 0.00 C ATOM 0 H THR A 34 -5.912 3.238 8.024 1.00 0.00 H new ATOM 0 HA THR A 34 -6.552 5.438 9.455 1.00 0.00 H new ATOM 0 HB THR A 34 -4.439 5.099 10.684 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.719 3.113 8.753 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.720 2.707 11.224 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.288 3.538 11.082 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.709 2.497 9.759 1.00 0.00 H new ATOM 478 N HIS A 35 -4.055 6.104 7.389 1.00 0.00 N ATOM 479 CA HIS A 35 -3.306 7.186 6.761 1.00 0.00 C ATOM 480 C HIS A 35 -4.210 8.020 5.858 1.00 0.00 C ATOM 481 O HIS A 35 -4.725 7.527 4.854 1.00 0.00 O ATOM 482 CB HIS A 35 -2.137 6.623 5.953 1.00 0.00 C ATOM 483 CG HIS A 35 -1.141 5.873 6.783 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.291 6.489 7.678 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.863 4.550 6.851 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.467 5.577 8.260 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.140 4.392 7.776 1.00 0.00 N ATOM 0 H HIS A 35 -3.835 5.175 7.030 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.916 7.830 7.549 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.526 5.960 5.180 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.630 7.443 5.444 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.341 3.765 6.284 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.225 5.768 9.005 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.564 3.504 8.045 1.00 0.00 H new