USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 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= -2.81 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.374 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.2 X(o=-13,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.41! C(o=-13!,f=-13!) USER MOD Single : A 13 HIS : no HD1:sc= -2.05! X(o=-2.1!,f=-1.8) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -1.24 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0673 X(o=-0.067,f=-0.53) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0789 K(o=-0.079,f=-1.8!) USER MOD Single : A 32 GLN : amide:sc= -0.356 K(o=-0.36,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.625 -8.745 -0.372 1.00 0.00 N ATOM 125 CA PRO A 12 -1.907 -8.449 -1.780 1.00 0.00 C ATOM 126 C PRO A 12 -1.890 -6.953 -2.073 1.00 0.00 C ATOM 127 O PRO A 12 -2.115 -6.529 -3.207 1.00 0.00 O ATOM 128 CB PRO A 12 -3.313 -9.019 -1.988 1.00 0.00 C ATOM 129 CG PRO A 12 -3.932 -9.002 -0.633 1.00 0.00 C ATOM 130 CD PRO A 12 -2.812 -9.252 0.338 1.00 0.00 C ATOM 0 HA PRO A 12 -1.156 -8.877 -2.444 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.885 -8.415 -2.692 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.274 -10.030 -2.393 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.413 -8.044 -0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.702 -9.769 -0.546 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.972 -8.727 1.280 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.716 -10.311 0.576 1.00 0.00 H new ATOM 138 N HIS A 13 -1.621 -6.156 -1.043 1.00 0.00 N ATOM 139 CA HIS A 13 -1.574 -4.706 -1.191 1.00 0.00 C ATOM 140 C HIS A 13 -0.353 -4.127 -0.481 1.00 0.00 C ATOM 141 O HIS A 13 -0.399 -3.838 0.714 1.00 0.00 O ATOM 142 CB HIS A 13 -2.849 -4.073 -0.635 1.00 0.00 C ATOM 143 CG HIS A 13 -4.081 -4.427 -1.410 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.371 -3.890 -2.647 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.099 -5.270 -1.119 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.515 -4.387 -3.082 1.00 0.00 C ATOM 147 NE2 HIS A 13 -5.977 -5.227 -2.174 1.00 0.00 N ATOM 0 H HIS A 13 -1.432 -6.490 -0.098 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.498 -4.477 -2.254 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.979 -4.387 0.401 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.733 -2.989 -0.628 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.202 -5.866 -0.224 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.992 -4.147 -4.021 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.845 -5.758 -2.245 1.00 0.00 H new ATOM 155 N GLU A 14 0.736 -3.962 -1.226 1.00 0.00 N ATOM 156 CA GLU A 14 1.968 -3.419 -0.666 1.00 0.00 C ATOM 157 C GLU A 14 2.074 -1.921 -0.934 1.00 0.00 C ATOM 158 O GLU A 14 1.665 -1.437 -1.990 1.00 0.00 O ATOM 159 CB GLU A 14 3.182 -4.141 -1.254 1.00 0.00 C ATOM 160 CG GLU A 14 4.364 -4.218 -0.302 1.00 0.00 C ATOM 161 CD GLU A 14 5.428 -5.191 -0.771 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.113 -6.054 -1.616 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.577 -5.089 -0.292 1.00 0.00 O ATOM 0 H GLU A 14 0.790 -4.196 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 14 1.947 -3.576 0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.890 -5.152 -1.540 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.493 -3.629 -2.165 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.805 -3.227 -0.195 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.012 -4.518 0.685 1.00 0.00 H new ATOM 170 N CYS A 15 2.625 -1.191 0.030 1.00 0.00 N ATOM 171 CA CYS A 15 2.784 0.253 -0.099 1.00 0.00 C ATOM 172 C CYS A 15 4.100 0.594 -0.792 1.00 0.00 C ATOM 173 O CYS A 15 5.171 0.507 -0.191 1.00 0.00 O ATOM 174 CB CYS A 15 2.732 0.918 1.277 1.00 0.00 C ATOM 175 SG CYS A 15 2.350 2.698 1.229 1.00 0.00 S ATOM 0 H CYS A 15 2.969 -1.576 0.910 1.00 0.00 H new ATOM 0 HA CYS A 15 1.963 0.631 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.981 0.413 1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.692 0.777 1.773 1.00 0.00 H new ATOM 0 HG CYS A 15 2.400 3.120 0.000 1.00 0.00 H new ATOM 180 N ARG A 16 4.011 0.984 -2.060 1.00 0.00 N ATOM 181 CA ARG A 16 5.194 1.338 -2.835 1.00 0.00 C ATOM 182 C ARG A 16 5.892 2.556 -2.237 1.00 0.00 C ATOM 183 O ARG A 16 7.045 2.841 -2.557 1.00 0.00 O ATOM 184 CB ARG A 16 4.812 1.619 -4.289 1.00 0.00 C ATOM 185 CG ARG A 16 5.985 2.047 -5.156 1.00 0.00 C ATOM 186 CD ARG A 16 6.984 0.915 -5.338 1.00 0.00 C ATOM 187 NE ARG A 16 6.449 -0.159 -6.169 1.00 0.00 N ATOM 188 CZ ARG A 16 7.209 -1.006 -6.856 1.00 0.00 C ATOM 189 NH1 ARG A 16 8.530 -0.903 -6.810 1.00 0.00 N ATOM 190 NH2 ARG A 16 6.647 -1.958 -7.590 1.00 0.00 N ATOM 0 H ARG A 16 3.132 1.063 -2.572 1.00 0.00 H new ATOM 0 HA ARG A 16 5.883 0.494 -2.804 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.363 0.723 -4.717 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.051 2.399 -4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.620 2.372 -6.130 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.482 2.903 -4.701 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.895 1.305 -5.792 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.260 0.515 -4.362 1.00 0.00 H new ATOM 0 HE ARG A 16 5.436 -0.265 -6.226 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.965 -0.173 -6.247 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.111 -1.554 -7.338 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.631 -2.040 -7.627 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.231 -2.607 -8.117 1.00 0.00 H new ATOM 204 N GLU A 17 5.184 3.269 -1.367 1.00 0.00 N ATOM 205 CA GLU A 17 5.735 4.457 -0.725 1.00 0.00 C ATOM 206 C GLU A 17 6.827 4.079 0.272 1.00 0.00 C ATOM 207 O GLU A 17 7.934 4.617 0.231 1.00 0.00 O ATOM 208 CB GLU A 17 4.629 5.240 -0.015 1.00 0.00 C ATOM 209 CG GLU A 17 3.515 5.696 -0.942 1.00 0.00 C ATOM 210 CD GLU A 17 3.883 6.936 -1.732 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.709 7.732 -1.237 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.345 7.112 -2.845 1.00 0.00 O ATOM 0 H GLU A 17 4.228 3.045 -1.091 1.00 0.00 H new ATOM 0 HA GLU A 17 6.175 5.086 -1.499 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.203 4.618 0.772 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.067 6.113 0.470 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.270 4.889 -1.633 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.619 5.897 -0.355 1.00 0.00 H new ATOM 219 N CYS A 18 6.507 3.150 1.167 1.00 0.00 N ATOM 220 CA CYS A 18 7.458 2.700 2.176 1.00 0.00 C ATOM 221 C CYS A 18 7.759 1.213 2.014 1.00 0.00 C ATOM 222 O CYS A 18 8.902 0.781 2.157 1.00 0.00 O ATOM 223 CB CYS A 18 6.912 2.971 3.579 1.00 0.00 C ATOM 224 SG CYS A 18 5.258 2.270 3.882 1.00 0.00 S ATOM 0 H CYS A 18 5.596 2.694 1.214 1.00 0.00 H new ATOM 0 HA CYS A 18 8.385 3.258 2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.607 2.564 4.313 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.873 4.048 3.740 1.00 0.00 H new ATOM 0 HG CYS A 18 4.481 2.541 2.876 1.00 0.00 H new ATOM 229 N GLY A 19 6.724 0.434 1.714 1.00 0.00 N ATOM 230 CA GLY A 19 6.898 -0.996 1.538 1.00 0.00 C ATOM 231 C GLY A 19 5.917 -1.805 2.363 1.00 0.00 C ATOM 232 O GLY A 19 5.867 -3.031 2.257 1.00 0.00 O ATOM 0 H GLY A 19 5.768 0.768 1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.775 -1.247 0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.915 -1.272 1.815 1.00 0.00 H new ATOM 236 N LYS A 20 5.135 -1.120 3.190 1.00 0.00 N ATOM 237 CA LYS A 20 4.150 -1.782 4.038 1.00 0.00 C ATOM 238 C LYS A 20 3.277 -2.728 3.220 1.00 0.00 C ATOM 239 O LYS A 20 3.473 -2.884 2.015 1.00 0.00 O ATOM 240 CB LYS A 20 3.275 -0.744 4.744 1.00 0.00 C ATOM 241 CG LYS A 20 3.881 -0.210 6.030 1.00 0.00 C ATOM 242 CD LYS A 20 2.807 0.210 7.020 1.00 0.00 C ATOM 243 CE LYS A 20 3.325 1.261 7.990 1.00 0.00 C ATOM 244 NZ LYS A 20 4.350 0.705 8.916 1.00 0.00 N ATOM 0 H LYS A 20 5.164 -0.105 3.291 1.00 0.00 H new ATOM 0 HA LYS A 20 4.685 -2.366 4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.094 0.089 4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.306 -1.190 4.967 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.513 -0.975 6.481 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.523 0.642 5.805 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.946 0.604 6.480 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.462 -0.662 7.576 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.754 2.092 7.430 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.493 1.663 8.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.677 1.453 9.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.934 -0.071 9.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.156 0.345 8.366 1.00 0.00 H new ATOM 258 N SER A 21 2.311 -3.356 3.884 1.00 0.00 N ATOM 259 CA SER A 21 1.409 -4.289 3.219 1.00 0.00 C ATOM 260 C SER A 21 0.100 -4.422 3.991 1.00 0.00 C ATOM 261 O SER A 21 0.087 -4.406 5.222 1.00 0.00 O ATOM 262 CB SER A 21 2.072 -5.660 3.077 1.00 0.00 C ATOM 263 OG SER A 21 3.404 -5.536 2.610 1.00 0.00 O ATOM 0 H SER A 21 2.133 -3.235 4.881 1.00 0.00 H new ATOM 0 HA SER A 21 1.188 -3.897 2.227 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.067 -6.171 4.040 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.497 -6.276 2.386 1.00 0.00 H new ATOM 0 HG SER A 21 3.806 -6.426 2.529 1.00 0.00 H new ATOM 269 N PHE A 22 -1.001 -4.553 3.258 1.00 0.00 N ATOM 270 CA PHE A 22 -2.317 -4.688 3.872 1.00 0.00 C ATOM 271 C PHE A 22 -3.130 -5.780 3.182 1.00 0.00 C ATOM 272 O PHE A 22 -3.084 -5.924 1.961 1.00 0.00 O ATOM 273 CB PHE A 22 -3.071 -3.358 3.810 1.00 0.00 C ATOM 274 CG PHE A 22 -2.284 -2.197 4.347 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.250 -1.644 3.610 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.580 -1.659 5.589 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.524 -0.576 4.103 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.857 -0.591 6.087 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.829 -0.048 5.342 1.00 0.00 C ATOM 0 H PHE A 22 -1.008 -4.569 2.238 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.176 -4.969 4.916 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.345 -3.153 2.775 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.999 -3.449 4.374 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.008 -2.052 2.640 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.385 -2.079 6.175 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.281 -0.155 3.520 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.096 -0.182 7.058 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.265 0.788 5.728 1.00 0.00 H new ATOM 289 N SER A 23 -3.873 -6.546 3.974 1.00 0.00 N ATOM 290 CA SER A 23 -4.693 -7.627 3.442 1.00 0.00 C ATOM 291 C SER A 23 -5.821 -7.077 2.574 1.00 0.00 C ATOM 292 O SER A 23 -6.266 -7.728 1.628 1.00 0.00 O ATOM 293 CB SER A 23 -5.275 -8.464 4.582 1.00 0.00 C ATOM 294 OG SER A 23 -4.406 -9.529 4.928 1.00 0.00 O ATOM 0 H SER A 23 -3.924 -6.438 4.987 1.00 0.00 H new ATOM 0 HA SER A 23 -4.057 -8.260 2.824 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.444 -7.831 5.453 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.245 -8.863 4.286 1.00 0.00 H new ATOM 0 HG SER A 23 -4.800 -10.048 5.660 1.00 0.00 H new ATOM 300 N PHE A 24 -6.279 -5.874 2.903 1.00 0.00 N ATOM 301 CA PHE A 24 -7.356 -5.235 2.155 1.00 0.00 C ATOM 302 C PHE A 24 -6.893 -3.906 1.565 1.00 0.00 C ATOM 303 O PHE A 24 -6.134 -3.167 2.190 1.00 0.00 O ATOM 304 CB PHE A 24 -8.569 -5.010 3.059 1.00 0.00 C ATOM 305 CG PHE A 24 -9.394 -6.246 3.274 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.846 -7.362 3.886 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.717 -6.293 2.866 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.602 -8.502 4.085 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.478 -7.430 3.063 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.920 -8.535 3.674 1.00 0.00 C ATOM 0 H PHE A 24 -5.921 -5.322 3.682 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.640 -5.897 1.337 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.228 -4.638 4.025 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.198 -4.234 2.623 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.816 -7.341 4.211 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.159 -5.431 2.388 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.162 -9.366 4.561 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.508 -7.454 2.739 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.513 -9.424 3.830 1.00 0.00 H new ATOM 320 N ASN A 25 -7.357 -3.609 0.355 1.00 0.00 N ATOM 321 CA ASN A 25 -6.991 -2.370 -0.322 1.00 0.00 C ATOM 322 C ASN A 25 -7.358 -1.157 0.529 1.00 0.00 C ATOM 323 O ASN A 25 -6.498 -0.348 0.878 1.00 0.00 O ATOM 324 CB ASN A 25 -7.687 -2.282 -1.681 1.00 0.00 C ATOM 325 CG ASN A 25 -7.311 -1.026 -2.443 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.175 -0.237 -2.826 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.016 -0.835 -2.666 1.00 0.00 N ATOM 0 H ASN A 25 -7.987 -4.210 -0.177 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.912 -2.373 -0.474 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.427 -3.157 -2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.767 -2.306 -1.535 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.702 -0.008 -3.173 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.335 -1.516 -2.330 1.00 0.00 H new ATOM 334 N SER A 26 -8.639 -1.039 0.859 1.00 0.00 N ATOM 335 CA SER A 26 -9.121 0.077 1.666 1.00 0.00 C ATOM 336 C SER A 26 -8.074 0.494 2.695 1.00 0.00 C ATOM 337 O SER A 26 -7.830 1.683 2.899 1.00 0.00 O ATOM 338 CB SER A 26 -10.424 -0.302 2.373 1.00 0.00 C ATOM 339 OG SER A 26 -10.293 -1.537 3.056 1.00 0.00 O ATOM 0 H SER A 26 -9.363 -1.702 0.581 1.00 0.00 H new ATOM 0 HA SER A 26 -9.309 0.920 1.001 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.699 0.481 3.080 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.231 -0.370 1.643 1.00 0.00 H new ATOM 0 HG SER A 26 -11.138 -1.756 3.501 1.00 0.00 H new ATOM 345 N GLN A 27 -7.460 -0.493 3.340 1.00 0.00 N ATOM 346 CA GLN A 27 -6.441 -0.229 4.348 1.00 0.00 C ATOM 347 C GLN A 27 -5.254 0.513 3.741 1.00 0.00 C ATOM 348 O GLN A 27 -4.968 1.654 4.108 1.00 0.00 O ATOM 349 CB GLN A 27 -5.968 -1.538 4.982 1.00 0.00 C ATOM 350 CG GLN A 27 -7.094 -2.363 5.586 1.00 0.00 C ATOM 351 CD GLN A 27 -6.587 -3.464 6.496 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.889 -4.640 6.294 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.812 -3.087 7.507 1.00 0.00 N ATOM 0 H GLN A 27 -7.651 -1.482 3.182 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.885 0.400 5.119 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.457 -2.134 4.226 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.237 -1.313 5.758 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.757 -1.707 6.150 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.687 -2.804 4.784 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.587 -2.101 7.637 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.442 -3.784 8.153 1.00 0.00 H new ATOM 362 N LEU A 28 -4.567 -0.141 2.811 1.00 0.00 N ATOM 363 CA LEU A 28 -3.410 0.456 2.153 1.00 0.00 C ATOM 364 C LEU A 28 -3.709 1.888 1.721 1.00 0.00 C ATOM 365 O LEU A 28 -2.822 2.743 1.713 1.00 0.00 O ATOM 366 CB LEU A 28 -3.001 -0.380 0.939 1.00 0.00 C ATOM 367 CG LEU A 28 -1.933 0.232 0.032 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.682 0.566 0.829 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.602 -0.713 -1.114 1.00 0.00 C ATOM 0 H LEU A 28 -4.791 -1.085 2.496 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.587 0.475 2.867 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.639 -1.345 1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.891 -0.574 0.340 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.327 1.157 -0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.066 1.000 0.166 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.930 1.281 1.614 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.284 -0.343 1.279 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.840 -0.261 -1.750 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.228 -1.655 -0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.500 -0.901 -1.702 1.00 0.00 H new ATOM 381 N ILE A 29 -4.963 2.144 1.364 1.00 0.00 N ATOM 382 CA ILE A 29 -5.379 3.473 0.934 1.00 0.00 C ATOM 383 C ILE A 29 -5.369 4.456 2.100 1.00 0.00 C ATOM 384 O ILE A 29 -4.900 5.587 1.968 1.00 0.00 O ATOM 385 CB ILE A 29 -6.788 3.448 0.311 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.899 2.310 -0.705 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.100 4.785 -0.345 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.478 2.705 -2.103 1.00 0.00 C ATOM 0 H ILE A 29 -5.709 1.448 1.364 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.663 3.799 0.180 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.517 3.275 1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.283 1.475 -0.371 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.930 1.956 -0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.099 4.752 -0.781 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.056 5.576 0.403 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.369 4.985 -1.128 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.583 1.849 -2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.110 3.520 -2.457 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.438 3.031 -2.091 1.00 0.00 H new ATOM 400 N VAL A 30 -5.886 4.016 3.243 1.00 0.00 N ATOM 401 CA VAL A 30 -5.934 4.856 4.434 1.00 0.00 C ATOM 402 C VAL A 30 -4.533 5.133 4.967 1.00 0.00 C ATOM 403 O VAL A 30 -4.297 6.145 5.627 1.00 0.00 O ATOM 404 CB VAL A 30 -6.776 4.204 5.547 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.752 5.060 6.804 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.203 3.979 5.072 1.00 0.00 C ATOM 0 H VAL A 30 -6.277 3.083 3.369 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.400 5.796 4.140 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.341 3.234 5.788 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.352 4.584 7.580 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.725 5.165 7.153 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.162 6.045 6.581 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.784 3.518 5.871 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.652 4.935 4.803 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.198 3.323 4.202 1.00 0.00 H new ATOM 416 N HIS A 31 -3.605 4.227 4.676 1.00 0.00 N ATOM 417 CA HIS A 31 -2.225 4.374 5.126 1.00 0.00 C ATOM 418 C HIS A 31 -1.455 5.323 4.213 1.00 0.00 C ATOM 419 O HIS A 31 -0.784 6.242 4.683 1.00 0.00 O ATOM 420 CB HIS A 31 -1.532 3.012 5.166 1.00 0.00 C ATOM 421 CG HIS A 31 -0.038 3.099 5.113 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.732 3.500 6.185 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.829 2.831 4.108 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.007 3.477 5.841 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.094 3.075 4.586 1.00 0.00 N ATOM 0 H HIS A 31 -3.783 3.384 4.131 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.239 4.796 6.131 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.825 2.491 6.077 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.883 2.410 4.328 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.574 2.489 3.116 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.838 3.742 6.478 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.959 2.964 4.058 1.00 0.00 H new ATOM 433 N GLN A 32 -1.556 5.094 2.908 1.00 0.00 N ATOM 434 CA GLN A 32 -0.867 5.929 1.931 1.00 0.00 C ATOM 435 C GLN A 32 -1.156 7.406 2.177 1.00 0.00 C ATOM 436 O GLN A 32 -0.366 8.273 1.803 1.00 0.00 O ATOM 437 CB GLN A 32 -1.290 5.544 0.512 1.00 0.00 C ATOM 438 CG GLN A 32 -0.644 4.262 0.012 1.00 0.00 C ATOM 439 CD GLN A 32 -0.589 4.188 -1.502 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.787 5.189 -2.191 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.318 2.999 -2.027 1.00 0.00 N ATOM 0 H GLN A 32 -2.108 4.338 2.503 1.00 0.00 H new ATOM 0 HA GLN A 32 0.205 5.764 2.041 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.374 5.430 0.483 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.036 6.358 -0.167 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.367 4.189 0.413 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.201 3.406 0.394 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.161 2.196 -1.418 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.267 2.888 -3.040 1.00 0.00 H new ATOM 450 N ARG A 33 -2.292 7.685 2.807 1.00 0.00 N ATOM 451 CA ARG A 33 -2.686 9.058 3.101 1.00 0.00 C ATOM 452 C ARG A 33 -1.673 9.727 4.026 1.00 0.00 C ATOM 453 O ARG A 33 -1.747 10.931 4.276 1.00 0.00 O ATOM 454 CB ARG A 33 -4.074 9.087 3.742 1.00 0.00 C ATOM 455 CG ARG A 33 -5.061 8.124 3.102 1.00 0.00 C ATOM 456 CD ARG A 33 -6.494 8.607 3.260 1.00 0.00 C ATOM 457 NE ARG A 33 -6.745 9.833 2.507 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.950 10.206 2.091 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.008 9.452 2.353 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.097 11.336 1.410 1.00 0.00 N ATOM 0 H ARG A 33 -2.956 6.979 3.124 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.716 9.610 2.162 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.981 8.848 4.801 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.473 10.099 3.678 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.828 8.013 2.043 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.956 7.139 3.556 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.178 7.828 2.923 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.704 8.781 4.315 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.952 10.436 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.898 8.583 2.875 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.932 9.741 2.032 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.284 11.918 1.206 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.022 11.622 1.091 1.00 0.00 H new ATOM 474 N ILE A 34 -0.728 8.940 4.529 1.00 0.00 N ATOM 475 CA ILE A 34 0.299 9.457 5.425 1.00 0.00 C ATOM 476 C ILE A 34 1.478 10.023 4.641 1.00 0.00 C ATOM 477 O ILE A 34 2.139 10.962 5.085 1.00 0.00 O ATOM 478 CB ILE A 34 0.811 8.365 6.383 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.792 7.440 5.660 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.355 7.569 6.951 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.404 6.388 6.558 1.00 0.00 C ATOM 0 H ILE A 34 -0.652 7.942 4.331 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.163 10.254 6.008 1.00 0.00 H new ATOM 0 HB ILE A 34 1.335 8.845 7.210 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.275 6.947 4.837 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.589 8.040 5.222 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.023 6.801 7.626 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.020 8.238 7.498 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.905 7.097 6.136 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.089 5.769 5.979 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.950 6.873 7.367 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.615 5.763 6.976 1.00 0.00 H new ATOM 493 N HIS A 35 1.735 9.446 3.471 1.00 0.00 N ATOM 494 CA HIS A 35 2.834 9.895 2.623 1.00 0.00 C ATOM 495 C HIS A 35 2.482 11.207 1.928 1.00 0.00 C ATOM 496 O HIS A 35 3.219 12.189 2.022 1.00 0.00 O ATOM 497 CB HIS A 35 3.171 8.827 1.582 1.00 0.00 C ATOM 498 CG HIS A 35 3.710 7.562 2.175 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.966 7.469 2.736 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.155 6.333 2.294 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.161 6.237 3.173 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.076 5.528 2.917 1.00 0.00 N ATOM 0 H HIS A 35 1.198 8.668 3.089 1.00 0.00 H new ATOM 0 HA HIS A 35 3.705 10.062 3.256 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.274 8.596 1.007 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.903 9.231 0.882 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.170 6.040 1.961 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.055 5.872 3.657 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.944 4.543 3.145 1.00 0.00 H new