USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 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 -151:sc= -0.972 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.903 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.79! K(o=-13!,f=-16) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.62! K(o=-13!,f=-15) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= 0.429 (180deg=0.255) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.021 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -172:sc= -0.372 (180deg=-0.472) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.297 -5.265 -4.327 1.00 0.00 N ATOM 134 CA PHE A 13 -5.579 -4.609 -5.413 1.00 0.00 C ATOM 135 C PHE A 13 -4.099 -4.458 -5.074 1.00 0.00 C ATOM 136 O PHE A 13 -3.743 -4.100 -3.952 1.00 0.00 O ATOM 137 CB PHE A 13 -6.191 -3.236 -5.702 1.00 0.00 C ATOM 138 CG PHE A 13 -7.586 -3.306 -6.254 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.653 -3.638 -5.436 1.00 0.00 C ATOM 140 CD2 PHE A 13 -7.830 -3.038 -7.592 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.938 -3.704 -5.942 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.112 -3.102 -8.103 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.168 -3.434 -7.276 1.00 0.00 C ATOM 0 HA PHE A 13 -5.668 -5.233 -6.302 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.202 -2.651 -4.782 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.555 -2.705 -6.410 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.479 -3.848 -4.391 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.009 -2.776 -8.242 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.761 -3.967 -5.294 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.289 -2.893 -9.148 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.171 -3.482 -7.673 1.00 0.00 H new ATOM 153 N GLU A 14 -3.242 -4.734 -6.052 1.00 0.00 N ATOM 154 CA GLU A 14 -1.801 -4.630 -5.856 1.00 0.00 C ATOM 155 C GLU A 14 -1.228 -3.455 -6.645 1.00 0.00 C ATOM 156 O GLU A 14 -1.557 -3.259 -7.815 1.00 0.00 O ATOM 157 CB GLU A 14 -1.111 -5.928 -6.280 1.00 0.00 C ATOM 158 CG GLU A 14 0.326 -6.039 -5.800 1.00 0.00 C ATOM 159 CD GLU A 14 0.818 -7.472 -5.756 1.00 0.00 C ATOM 160 OE1 GLU A 14 1.202 -8.000 -6.821 1.00 0.00 O ATOM 161 OE2 GLU A 14 0.817 -8.067 -4.658 1.00 0.00 O ATOM 0 H GLU A 14 -3.520 -5.031 -6.987 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.616 -4.458 -4.796 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.680 -6.774 -5.895 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.128 -6.000 -7.367 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.971 -5.458 -6.459 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.408 -5.600 -4.806 1.00 0.00 H new ATOM 168 N CYS A 15 -0.370 -2.677 -5.995 1.00 0.00 N ATOM 169 CA CYS A 15 0.249 -1.521 -6.632 1.00 0.00 C ATOM 170 C CYS A 15 1.149 -1.953 -7.786 1.00 0.00 C ATOM 171 O CYS A 15 1.999 -2.831 -7.631 1.00 0.00 O ATOM 172 CB CYS A 15 1.060 -0.721 -5.610 1.00 0.00 C ATOM 173 SG CYS A 15 1.700 0.862 -6.244 1.00 0.00 S ATOM 0 H CYS A 15 -0.087 -2.826 -5.026 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.545 -0.889 -7.030 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.435 -0.525 -4.739 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.898 -1.330 -5.270 1.00 0.00 H new ATOM 0 HG CYS A 15 2.806 1.161 -5.629 1.00 0.00 H new ATOM 178 N THR A 16 0.957 -1.331 -8.945 1.00 0.00 N ATOM 179 CA THR A 16 1.750 -1.651 -10.125 1.00 0.00 C ATOM 180 C THR A 16 3.078 -0.902 -10.115 1.00 0.00 C ATOM 181 O THR A 16 3.689 -0.691 -11.162 1.00 0.00 O ATOM 182 CB THR A 16 0.991 -1.310 -11.421 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.363 -1.767 -11.330 1.00 0.00 O ATOM 184 CG2 THR A 16 1.666 -1.946 -12.627 1.00 0.00 C ATOM 0 H THR A 16 0.259 -0.602 -9.091 1.00 0.00 H new ATOM 0 HA THR A 16 1.941 -2.724 -10.096 1.00 0.00 H new ATOM 0 HB THR A 16 1.001 -0.227 -11.548 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.839 -1.545 -12.157 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.112 -1.691 -13.530 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.687 -1.574 -12.711 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.683 -3.029 -12.505 1.00 0.00 H new ATOM 192 N GLU A 17 3.518 -0.502 -8.926 1.00 0.00 N ATOM 193 CA GLU A 17 4.774 0.224 -8.782 1.00 0.00 C ATOM 194 C GLU A 17 5.713 -0.498 -7.820 1.00 0.00 C ATOM 195 O GLU A 17 6.841 -0.841 -8.176 1.00 0.00 O ATOM 196 CB GLU A 17 4.512 1.647 -8.284 1.00 0.00 C ATOM 197 CG GLU A 17 3.538 2.426 -9.152 1.00 0.00 C ATOM 198 CD GLU A 17 4.217 3.109 -10.323 1.00 0.00 C ATOM 199 OE1 GLU A 17 5.022 2.448 -11.011 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.944 4.307 -10.550 1.00 0.00 O ATOM 0 H GLU A 17 3.024 -0.668 -8.049 1.00 0.00 H new ATOM 0 HA GLU A 17 5.251 0.271 -9.761 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.123 1.601 -7.267 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.458 2.187 -8.239 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.770 1.749 -9.527 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.033 3.175 -8.542 1.00 0.00 H new ATOM 207 N CYS A 18 5.239 -0.726 -6.600 1.00 0.00 N ATOM 208 CA CYS A 18 6.035 -1.406 -5.585 1.00 0.00 C ATOM 209 C CYS A 18 5.537 -2.833 -5.370 1.00 0.00 C ATOM 210 O CYS A 18 6.328 -3.755 -5.175 1.00 0.00 O ATOM 211 CB CYS A 18 5.986 -0.633 -4.266 1.00 0.00 C ATOM 212 SG CYS A 18 4.311 -0.452 -3.572 1.00 0.00 S ATOM 0 H CYS A 18 4.307 -0.450 -6.290 1.00 0.00 H new ATOM 0 HA CYS A 18 7.066 -1.448 -5.935 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.617 -1.140 -3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.412 0.358 -4.422 1.00 0.00 H new ATOM 0 HG CYS A 18 4.373 0.214 -2.457 1.00 0.00 H new ATOM 217 N GLY A 19 4.219 -3.006 -5.407 1.00 0.00 N ATOM 218 CA GLY A 19 3.639 -4.322 -5.214 1.00 0.00 C ATOM 219 C GLY A 19 2.890 -4.439 -3.901 1.00 0.00 C ATOM 220 O GLY A 19 2.720 -5.537 -3.371 1.00 0.00 O ATOM 0 H GLY A 19 3.543 -2.259 -5.567 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.959 -4.540 -6.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.429 -5.072 -5.246 1.00 0.00 H new ATOM 224 N LYS A 20 2.442 -3.305 -3.374 1.00 0.00 N ATOM 225 CA LYS A 20 1.708 -3.283 -2.115 1.00 0.00 C ATOM 226 C LYS A 20 0.251 -3.680 -2.328 1.00 0.00 C ATOM 227 O LYS A 20 -0.386 -3.249 -3.289 1.00 0.00 O ATOM 228 CB LYS A 20 1.782 -1.892 -1.481 1.00 0.00 C ATOM 229 CG LYS A 20 1.575 -1.897 0.023 1.00 0.00 C ATOM 230 CD LYS A 20 2.126 -0.636 0.666 1.00 0.00 C ATOM 231 CE LYS A 20 1.653 -0.491 2.105 1.00 0.00 C ATOM 232 NZ LYS A 20 2.453 -1.330 3.039 1.00 0.00 N ATOM 0 H LYS A 20 2.575 -2.388 -3.800 1.00 0.00 H new ATOM 0 HA LYS A 20 2.169 -4.006 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.754 -1.452 -1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.029 -1.252 -1.941 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.511 -1.984 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.063 -2.770 0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.215 -0.660 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.813 0.234 0.089 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.722 0.554 2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.602 -0.774 2.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.100 -1.203 4.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.367 -2.330 2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.452 -1.044 2.994 1.00 0.00 H new ATOM 246 N ALA A 21 -0.272 -4.503 -1.424 1.00 0.00 N ATOM 247 CA ALA A 21 -1.655 -4.954 -1.512 1.00 0.00 C ATOM 248 C ALA A 21 -2.568 -4.099 -0.640 1.00 0.00 C ATOM 249 O ALA A 21 -2.295 -3.888 0.542 1.00 0.00 O ATOM 250 CB ALA A 21 -1.759 -6.418 -1.111 1.00 0.00 C ATOM 0 H ALA A 21 0.242 -4.870 -0.623 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.981 -4.848 -2.547 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.797 -6.742 -1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.145 -7.023 -1.778 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.410 -6.540 -0.086 1.00 0.00 H new ATOM 256 N PHE A 22 -3.652 -3.608 -1.230 1.00 0.00 N ATOM 257 CA PHE A 22 -4.605 -2.773 -0.507 1.00 0.00 C ATOM 258 C PHE A 22 -6.000 -3.390 -0.537 1.00 0.00 C ATOM 259 O PHE A 22 -6.475 -3.830 -1.584 1.00 0.00 O ATOM 260 CB PHE A 22 -4.643 -1.367 -1.109 1.00 0.00 C ATOM 261 CG PHE A 22 -3.308 -0.679 -1.109 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.409 -0.883 -2.144 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.953 0.173 -0.076 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.180 -0.251 -2.146 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.725 0.808 -0.073 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.838 0.596 -1.110 1.00 0.00 C ATOM 0 H PHE A 22 -3.893 -3.774 -2.207 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.278 -2.707 0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.011 -1.429 -2.133 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.356 -0.760 -0.550 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.672 -1.543 -2.958 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.644 0.343 0.737 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.487 -0.419 -2.957 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.460 1.469 0.739 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.122 1.092 -1.111 1.00 0.00 H new ATOM 276 N THR A 23 -6.653 -3.418 0.621 1.00 0.00 N ATOM 277 CA THR A 23 -7.993 -3.982 0.729 1.00 0.00 C ATOM 278 C THR A 23 -9.046 -2.993 0.243 1.00 0.00 C ATOM 279 O THR A 23 -10.243 -3.279 0.279 1.00 0.00 O ATOM 280 CB THR A 23 -8.317 -4.388 2.179 1.00 0.00 C ATOM 281 OG1 THR A 23 -7.323 -5.296 2.667 1.00 0.00 O ATOM 282 CG2 THR A 23 -9.690 -5.037 2.266 1.00 0.00 C ATOM 0 H THR A 23 -6.276 -3.057 1.497 1.00 0.00 H new ATOM 0 HA THR A 23 -8.014 -4.870 0.098 1.00 0.00 H new ATOM 0 HB THR A 23 -8.319 -3.487 2.793 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.535 -5.548 3.590 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.896 -5.315 3.300 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.448 -4.333 1.921 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.711 -5.929 1.639 1.00 0.00 H new ATOM 290 N ARG A 24 -8.594 -1.829 -0.212 1.00 0.00 N ATOM 291 CA ARG A 24 -9.498 -0.797 -0.705 1.00 0.00 C ATOM 292 C ARG A 24 -8.976 -0.192 -2.005 1.00 0.00 C ATOM 293 O ARG A 24 -7.918 0.437 -2.029 1.00 0.00 O ATOM 294 CB ARG A 24 -9.675 0.300 0.346 1.00 0.00 C ATOM 295 CG ARG A 24 -10.724 -0.026 1.397 1.00 0.00 C ATOM 296 CD ARG A 24 -10.396 0.625 2.731 1.00 0.00 C ATOM 297 NE ARG A 24 -9.257 -0.012 3.386 1.00 0.00 N ATOM 298 CZ ARG A 24 -9.349 -1.128 4.101 1.00 0.00 C ATOM 299 NH1 ARG A 24 -10.522 -1.726 4.253 1.00 0.00 N ATOM 300 NH2 ARG A 24 -8.266 -1.646 4.666 1.00 0.00 N ATOM 0 H ARG A 24 -7.606 -1.577 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.465 -1.260 -0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.720 0.475 0.841 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.950 1.229 -0.154 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.701 0.315 1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.790 -1.107 1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.180 1.682 2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.267 0.571 3.384 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.340 0.424 3.289 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.356 -1.330 3.821 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.590 -2.583 4.802 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.362 -1.187 4.552 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.337 -2.503 5.215 1.00 0.00 H new ATOM 314 N LYS A 25 -9.725 -0.388 -3.085 1.00 0.00 N ATOM 315 CA LYS A 25 -9.339 0.139 -4.389 1.00 0.00 C ATOM 316 C LYS A 25 -9.084 1.641 -4.316 1.00 0.00 C ATOM 317 O LYS A 25 -8.164 2.155 -4.952 1.00 0.00 O ATOM 318 CB LYS A 25 -10.429 -0.155 -5.422 1.00 0.00 C ATOM 319 CG LYS A 25 -10.074 0.302 -6.827 1.00 0.00 C ATOM 320 CD LYS A 25 -11.313 0.456 -7.693 1.00 0.00 C ATOM 321 CE LYS A 25 -10.951 0.592 -9.164 1.00 0.00 C ATOM 322 NZ LYS A 25 -10.890 -0.731 -9.844 1.00 0.00 N ATOM 0 H LYS A 25 -10.603 -0.908 -3.083 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.415 -0.353 -4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.625 -1.227 -5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.353 0.334 -5.112 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.543 1.253 -6.778 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.396 -0.419 -7.285 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.964 -0.407 -7.556 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.875 1.333 -7.373 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.687 1.223 -9.662 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.987 1.093 -9.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.344 -0.644 -10.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.430 -1.422 -9.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.854 -1.052 -10.065 1.00 0.00 H new ATOM 336 N SER A 26 -9.903 2.338 -3.536 1.00 0.00 N ATOM 337 CA SER A 26 -9.767 3.782 -3.381 1.00 0.00 C ATOM 338 C SER A 26 -8.487 4.130 -2.627 1.00 0.00 C ATOM 339 O SER A 26 -7.735 5.016 -3.032 1.00 0.00 O ATOM 340 CB SER A 26 -10.979 4.354 -2.643 1.00 0.00 C ATOM 341 OG SER A 26 -12.138 4.313 -3.457 1.00 0.00 O ATOM 0 H SER A 26 -10.668 1.927 -3.001 1.00 0.00 H new ATOM 0 HA SER A 26 -9.714 4.225 -4.375 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.153 3.787 -1.729 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.776 5.383 -2.346 1.00 0.00 H new ATOM 0 HG SER A 26 -12.899 4.682 -2.962 1.00 0.00 H new ATOM 347 N THR A 27 -8.247 3.424 -1.526 1.00 0.00 N ATOM 348 CA THR A 27 -7.059 3.657 -0.714 1.00 0.00 C ATOM 349 C THR A 27 -5.790 3.555 -1.552 1.00 0.00 C ATOM 350 O THR A 27 -4.941 4.447 -1.522 1.00 0.00 O ATOM 351 CB THR A 27 -6.972 2.656 0.454 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.068 2.856 1.354 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.658 2.812 1.204 1.00 0.00 C ATOM 0 H THR A 27 -8.859 2.687 -1.177 1.00 0.00 H new ATOM 0 HA THR A 27 -7.144 4.667 -0.312 1.00 0.00 H new ATOM 0 HB THR A 27 -7.020 1.648 0.043 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.006 2.215 2.092 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.620 2.095 2.024 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.827 2.630 0.523 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.585 3.824 1.603 1.00 0.00 H new ATOM 361 N LEU A 28 -5.668 2.465 -2.300 1.00 0.00 N ATOM 362 CA LEU A 28 -4.501 2.246 -3.149 1.00 0.00 C ATOM 363 C LEU A 28 -4.312 3.405 -4.123 1.00 0.00 C ATOM 364 O LEU A 28 -3.202 3.906 -4.299 1.00 0.00 O ATOM 365 CB LEU A 28 -4.646 0.934 -3.921 1.00 0.00 C ATOM 366 CG LEU A 28 -3.949 0.875 -5.281 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.439 0.850 -5.106 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.417 -0.341 -6.067 1.00 0.00 C ATOM 0 H LEU A 28 -6.362 1.719 -2.337 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.621 2.187 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.258 0.126 -3.301 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.708 0.739 -4.071 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.214 1.770 -5.843 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.960 0.808 -6.084 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.118 1.751 -4.583 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.155 -0.027 -4.525 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.911 -0.367 -7.032 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.182 -1.247 -5.509 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.494 -0.281 -6.224 1.00 0.00 H new ATOM 380 N SER A 29 -5.404 3.826 -4.752 1.00 0.00 N ATOM 381 CA SER A 29 -5.359 4.925 -5.710 1.00 0.00 C ATOM 382 C SER A 29 -4.570 6.104 -5.148 1.00 0.00 C ATOM 383 O SER A 29 -3.851 6.787 -5.876 1.00 0.00 O ATOM 384 CB SER A 29 -6.776 5.372 -6.073 1.00 0.00 C ATOM 385 OG SER A 29 -6.756 6.345 -7.103 1.00 0.00 O ATOM 0 H SER A 29 -6.331 3.423 -4.616 1.00 0.00 H new ATOM 0 HA SER A 29 -4.856 4.569 -6.609 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.361 4.510 -6.394 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.269 5.782 -5.191 1.00 0.00 H new ATOM 0 HG SER A 29 -7.674 6.613 -7.318 1.00 0.00 H new ATOM 391 N MET A 30 -4.711 6.335 -3.847 1.00 0.00 N ATOM 392 CA MET A 30 -4.010 7.430 -3.185 1.00 0.00 C ATOM 393 C MET A 30 -2.538 7.088 -2.980 1.00 0.00 C ATOM 394 O MET A 30 -1.678 7.969 -2.998 1.00 0.00 O ATOM 395 CB MET A 30 -4.666 7.744 -1.839 1.00 0.00 C ATOM 396 CG MET A 30 -6.044 8.373 -1.967 1.00 0.00 C ATOM 397 SD MET A 30 -6.652 9.035 -0.404 1.00 0.00 S ATOM 398 CE MET A 30 -6.660 7.558 0.610 1.00 0.00 C ATOM 0 H MET A 30 -5.304 5.779 -3.230 1.00 0.00 H new ATOM 0 HA MET A 30 -4.074 8.310 -3.826 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.748 6.824 -1.260 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.019 8.417 -1.277 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.007 9.173 -2.706 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.747 7.627 -2.339 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.145 7.773 1.562 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.205 6.767 0.096 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.635 7.234 0.790 1.00 0.00 H new ATOM 408 N HIS A 31 -2.255 5.804 -2.783 1.00 0.00 N ATOM 409 CA HIS A 31 -0.886 5.347 -2.574 1.00 0.00 C ATOM 410 C HIS A 31 -0.084 5.422 -3.870 1.00 0.00 C ATOM 411 O HIS A 31 1.073 5.841 -3.870 1.00 0.00 O ATOM 412 CB HIS A 31 -0.880 3.914 -2.040 1.00 0.00 C ATOM 413 CG HIS A 31 0.397 3.180 -2.308 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.510 3.286 -1.501 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.734 2.323 -3.300 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.477 2.528 -1.986 1.00 0.00 C ATOM 417 NE2 HIS A 31 2.032 1.932 -3.077 1.00 0.00 N ATOM 0 H HIS A 31 -2.955 5.062 -2.764 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.419 6.003 -1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.059 3.935 -0.965 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.707 3.364 -2.490 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.100 2.006 -4.115 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.464 2.415 -1.562 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.565 1.286 -3.659 1.00 0.00 H new ATOM 425 N GLN A 32 -0.707 5.013 -4.970 1.00 0.00 N ATOM 426 CA GLN A 32 -0.050 5.033 -6.272 1.00 0.00 C ATOM 427 C GLN A 32 0.468 6.430 -6.599 1.00 0.00 C ATOM 428 O GLN A 32 1.311 6.601 -7.480 1.00 0.00 O ATOM 429 CB GLN A 32 -1.016 4.566 -7.362 1.00 0.00 C ATOM 430 CG GLN A 32 -1.193 3.057 -7.412 1.00 0.00 C ATOM 431 CD GLN A 32 -1.831 2.587 -8.705 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.142 2.322 -9.690 1.00 0.00 O ATOM 433 NE2 GLN A 32 -3.154 2.481 -8.708 1.00 0.00 N ATOM 0 H GLN A 32 -1.665 4.664 -4.986 1.00 0.00 H new ATOM 0 HA GLN A 32 0.799 4.351 -6.233 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.988 5.032 -7.199 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.654 4.913 -8.330 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.221 2.577 -7.295 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.809 2.739 -6.571 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.686 2.711 -7.869 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.639 2.169 -9.550 1.00 0.00 H new ATOM 442 N LYS A 33 -0.043 7.427 -5.884 1.00 0.00 N ATOM 443 CA LYS A 33 0.367 8.810 -6.097 1.00 0.00 C ATOM 444 C LYS A 33 1.806 9.027 -5.641 1.00 0.00 C ATOM 445 O LYS A 33 2.422 10.044 -5.961 1.00 0.00 O ATOM 446 CB LYS A 33 -0.566 9.762 -5.345 1.00 0.00 C ATOM 447 CG LYS A 33 -1.948 9.875 -5.966 1.00 0.00 C ATOM 448 CD LYS A 33 -2.601 11.206 -5.634 1.00 0.00 C ATOM 449 CE LYS A 33 -2.950 11.302 -4.157 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.016 12.310 -3.903 1.00 0.00 N ATOM 0 H LYS A 33 -0.742 7.303 -5.152 1.00 0.00 H new ATOM 0 HA LYS A 33 0.307 9.020 -7.165 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.666 9.421 -4.315 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.110 10.752 -5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.872 9.766 -7.048 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.577 9.060 -5.607 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.928 12.020 -5.904 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.505 11.328 -6.231 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.279 10.327 -3.798 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.058 11.566 -3.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.225 12.345 -2.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.693 13.245 -4.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.876 12.045 -4.424 1.00 0.00 H new ATOM 464 N ILE A 34 2.337 8.064 -4.894 1.00 0.00 N ATOM 465 CA ILE A 34 3.704 8.150 -4.396 1.00 0.00 C ATOM 466 C ILE A 34 4.703 7.691 -5.453 1.00 0.00 C ATOM 467 O ILE A 34 5.908 7.905 -5.318 1.00 0.00 O ATOM 468 CB ILE A 34 3.894 7.304 -3.124 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.077 5.829 -3.488 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.708 7.480 -2.188 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.222 4.923 -2.286 1.00 0.00 C ATOM 0 H ILE A 34 1.841 7.216 -4.621 1.00 0.00 H new ATOM 0 HA ILE A 34 3.888 9.197 -4.156 1.00 0.00 H new ATOM 0 HB ILE A 34 4.792 7.646 -2.610 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.222 5.500 -4.079 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.960 5.726 -4.119 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.858 6.875 -1.293 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.619 8.529 -1.906 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.796 7.162 -2.693 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.348 3.893 -2.620 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.094 5.225 -1.705 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.329 4.997 -1.665 1.00 0.00 H new ATOM 483 N HIS A 35 4.194 7.059 -6.506 1.00 0.00 N ATOM 484 CA HIS A 35 5.041 6.571 -7.588 1.00 0.00 C ATOM 485 C HIS A 35 4.886 7.440 -8.833 1.00 0.00 C ATOM 486 O HIS A 35 5.796 7.529 -9.659 1.00 0.00 O ATOM 487 CB HIS A 35 4.696 5.119 -7.919 1.00 0.00 C ATOM 488 CG HIS A 35 4.763 4.203 -6.736 1.00 0.00 C ATOM 489 ND1 HIS A 35 5.947 3.837 -6.133 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.781 3.579 -6.043 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.692 3.027 -5.122 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.385 2.855 -5.045 1.00 0.00 N ATOM 0 H HIS A 35 3.199 6.873 -6.633 1.00 0.00 H new ATOM 0 HA HIS A 35 6.078 6.623 -7.257 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.692 5.080 -8.342 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.380 4.758 -8.687 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.721 3.640 -6.239 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.427 2.581 -4.469 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.903 2.278 -4.356 1.00 0.00 H new