USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 201 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 132:sc= -0.647 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.566 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -0.561 F(o=-6.7,f=-5.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.6! C(o=-5.4!,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0.263 X(o=0.26,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.348 K(o=-0.35,f=-3.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0658 X(o=-0.066,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.904 -5.094 -3.172 1.00 0.00 N ATOM 122 CA PRO A 12 -9.104 -4.623 -4.546 1.00 0.00 C ATOM 123 C PRO A 12 -8.129 -3.514 -4.926 1.00 0.00 C ATOM 124 O PRO A 12 -7.895 -3.257 -6.107 1.00 0.00 O ATOM 125 CB PRO A 12 -10.540 -4.092 -4.533 1.00 0.00 C ATOM 126 CG PRO A 12 -10.795 -3.725 -3.112 1.00 0.00 C ATOM 127 CD PRO A 12 -10.012 -4.705 -2.284 1.00 0.00 C ATOM 0 HA PRO A 12 -8.934 -5.413 -5.277 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.649 -3.229 -5.190 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.245 -4.848 -4.879 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.477 -2.702 -2.910 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.859 -3.780 -2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.648 -4.251 -1.362 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.619 -5.564 -1.998 1.00 0.00 H new ATOM 135 N PHE A 13 -7.563 -2.858 -3.918 1.00 0.00 N ATOM 136 CA PHE A 13 -6.614 -1.775 -4.147 1.00 0.00 C ATOM 137 C PHE A 13 -5.179 -2.262 -3.963 1.00 0.00 C ATOM 138 O PHE A 13 -4.841 -2.861 -2.942 1.00 0.00 O ATOM 139 CB PHE A 13 -6.896 -0.611 -3.195 1.00 0.00 C ATOM 140 CG PHE A 13 -8.230 0.040 -3.424 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.410 0.934 -4.467 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.304 -0.241 -2.594 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.637 1.535 -4.680 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.532 0.356 -2.803 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.699 1.246 -3.846 1.00 0.00 C ATOM 0 H PHE A 13 -7.745 -3.058 -2.935 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.734 -1.431 -5.174 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.848 -0.972 -2.168 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.111 0.137 -3.306 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.582 1.164 -5.121 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.179 -0.934 -1.775 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.765 2.229 -5.497 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.362 0.127 -2.151 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.658 1.715 -4.009 1.00 0.00 H new ATOM 155 N LYS A 14 -4.339 -2.000 -4.959 1.00 0.00 N ATOM 156 CA LYS A 14 -2.941 -2.409 -4.909 1.00 0.00 C ATOM 157 C LYS A 14 -2.023 -1.262 -5.319 1.00 0.00 C ATOM 158 O LYS A 14 -2.318 -0.523 -6.258 1.00 0.00 O ATOM 159 CB LYS A 14 -2.708 -3.614 -5.823 1.00 0.00 C ATOM 160 CG LYS A 14 -1.255 -4.054 -5.891 1.00 0.00 C ATOM 161 CD LYS A 14 -0.931 -4.702 -7.227 1.00 0.00 C ATOM 162 CE LYS A 14 0.172 -5.740 -7.089 1.00 0.00 C ATOM 163 NZ LYS A 14 0.890 -5.959 -8.375 1.00 0.00 N ATOM 0 H LYS A 14 -4.603 -1.506 -5.811 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.707 -2.689 -3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.316 -4.448 -5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.052 -3.369 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.605 -3.193 -5.736 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.049 -4.758 -5.085 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.827 -5.173 -7.631 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.625 -3.936 -7.939 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.882 -5.417 -6.327 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.256 -6.682 -6.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.634 -6.673 -8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.218 -6.291 -9.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.320 -5.066 -8.689 1.00 0.00 H new ATOM 177 N CYS A 15 -0.909 -1.119 -4.609 1.00 0.00 N ATOM 178 CA CYS A 15 0.053 -0.063 -4.899 1.00 0.00 C ATOM 179 C CYS A 15 0.816 -0.360 -6.187 1.00 0.00 C ATOM 180 O CYS A 15 1.451 -1.406 -6.319 1.00 0.00 O ATOM 181 CB CYS A 15 1.036 0.095 -3.737 1.00 0.00 C ATOM 182 SG CYS A 15 1.967 1.660 -3.758 1.00 0.00 S ATOM 0 H CYS A 15 -0.650 -1.722 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.498 0.869 -5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.487 0.024 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.742 -0.735 -3.757 1.00 0.00 H new ATOM 0 HG CYS A 15 1.919 2.209 -2.581 1.00 0.00 H new ATOM 187 N LYS A 16 0.747 0.568 -7.136 1.00 0.00 N ATOM 188 CA LYS A 16 1.431 0.408 -8.414 1.00 0.00 C ATOM 189 C LYS A 16 2.883 0.866 -8.315 1.00 0.00 C ATOM 190 O LYS A 16 3.514 1.177 -9.324 1.00 0.00 O ATOM 191 CB LYS A 16 0.708 1.200 -9.506 1.00 0.00 C ATOM 192 CG LYS A 16 0.860 0.601 -10.893 1.00 0.00 C ATOM 193 CD LYS A 16 -0.171 -0.486 -11.147 1.00 0.00 C ATOM 194 CE LYS A 16 0.035 -1.143 -12.504 1.00 0.00 C ATOM 195 NZ LYS A 16 1.162 -2.117 -12.483 1.00 0.00 N ATOM 0 H LYS A 16 0.224 1.439 -7.044 1.00 0.00 H new ATOM 0 HA LYS A 16 1.419 -0.650 -8.674 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.352 1.259 -9.259 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.090 2.221 -9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.755 1.385 -11.643 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.862 0.186 -11.003 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.107 -1.240 -10.363 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.172 -0.058 -11.097 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.881 -1.653 -12.803 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.232 -0.376 -13.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.270 -2.543 -13.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.041 -1.626 -12.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.963 -2.863 -11.787 1.00 0.00 H new ATOM 209 N GLU A 17 3.405 0.905 -7.093 1.00 0.00 N ATOM 210 CA GLU A 17 4.782 1.325 -6.865 1.00 0.00 C ATOM 211 C GLU A 17 5.596 0.201 -6.231 1.00 0.00 C ATOM 212 O GLU A 17 6.692 -0.123 -6.690 1.00 0.00 O ATOM 213 CB GLU A 17 4.819 2.564 -5.968 1.00 0.00 C ATOM 214 CG GLU A 17 4.435 3.847 -6.686 1.00 0.00 C ATOM 215 CD GLU A 17 5.494 4.305 -7.669 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.693 4.093 -7.392 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.123 4.875 -8.717 1.00 0.00 O ATOM 0 H GLU A 17 2.895 0.651 -6.247 1.00 0.00 H new ATOM 0 HA GLU A 17 5.224 1.571 -7.831 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.144 2.413 -5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.822 2.674 -5.556 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.495 3.695 -7.216 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.263 4.633 -5.951 1.00 0.00 H new ATOM 224 N CYS A 18 5.053 -0.391 -5.172 1.00 0.00 N ATOM 225 CA CYS A 18 5.727 -1.478 -4.473 1.00 0.00 C ATOM 226 C CYS A 18 4.956 -2.786 -4.630 1.00 0.00 C ATOM 227 O CYS A 18 5.545 -3.842 -4.859 1.00 0.00 O ATOM 228 CB CYS A 18 5.881 -1.139 -2.989 1.00 0.00 C ATOM 229 SG CYS A 18 4.308 -0.799 -2.136 1.00 0.00 S ATOM 0 H CYS A 18 4.147 -0.135 -4.779 1.00 0.00 H new ATOM 0 HA CYS A 18 6.715 -1.604 -4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.382 -1.968 -2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.530 -0.269 -2.892 1.00 0.00 H new ATOM 0 HG CYS A 18 3.621 0.066 -2.821 1.00 0.00 H new ATOM 234 N GLY A 19 3.635 -2.707 -4.505 1.00 0.00 N ATOM 235 CA GLY A 19 2.805 -3.890 -4.636 1.00 0.00 C ATOM 236 C GLY A 19 1.995 -4.171 -3.386 1.00 0.00 C ATOM 237 O GLY A 19 1.522 -5.290 -3.182 1.00 0.00 O ATOM 0 H GLY A 19 3.125 -1.845 -4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.130 -3.764 -5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.436 -4.750 -4.857 1.00 0.00 H new ATOM 241 N LYS A 20 1.834 -3.155 -2.546 1.00 0.00 N ATOM 242 CA LYS A 20 1.075 -3.296 -1.309 1.00 0.00 C ATOM 243 C LYS A 20 -0.401 -3.543 -1.601 1.00 0.00 C ATOM 244 O LYS A 20 -0.896 -3.203 -2.675 1.00 0.00 O ATOM 245 CB LYS A 20 1.233 -2.044 -0.444 1.00 0.00 C ATOM 246 CG LYS A 20 1.137 -2.318 1.047 1.00 0.00 C ATOM 247 CD LYS A 20 2.499 -2.629 1.645 1.00 0.00 C ATOM 248 CE LYS A 20 2.381 -3.089 3.090 1.00 0.00 C ATOM 249 NZ LYS A 20 3.711 -3.185 3.752 1.00 0.00 N ATOM 0 H LYS A 20 2.220 -2.223 -2.699 1.00 0.00 H new ATOM 0 HA LYS A 20 1.468 -4.156 -0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.197 -1.584 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.466 -1.321 -0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.707 -1.452 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.462 -3.156 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.989 -3.403 1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.131 -1.742 1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.750 -2.393 3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.888 -4.061 3.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.587 -3.501 4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.305 -3.868 3.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.171 -2.252 3.744 1.00 0.00 H new ATOM 263 N ALA A 21 -1.099 -4.135 -0.638 1.00 0.00 N ATOM 264 CA ALA A 21 -2.520 -4.424 -0.792 1.00 0.00 C ATOM 265 C ALA A 21 -3.344 -3.702 0.269 1.00 0.00 C ATOM 266 O ALA A 21 -2.966 -3.657 1.440 1.00 0.00 O ATOM 267 CB ALA A 21 -2.764 -5.924 -0.722 1.00 0.00 C ATOM 0 H ALA A 21 -0.704 -4.424 0.257 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.836 -4.061 -1.770 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.829 -6.125 -0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.212 -6.420 -1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.427 -6.303 0.243 1.00 0.00 H new ATOM 273 N PHE A 22 -4.473 -3.138 -0.148 1.00 0.00 N ATOM 274 CA PHE A 22 -5.350 -2.416 0.766 1.00 0.00 C ATOM 275 C PHE A 22 -6.799 -2.865 0.598 1.00 0.00 C ATOM 276 O PHE A 22 -7.133 -3.579 -0.348 1.00 0.00 O ATOM 277 CB PHE A 22 -5.241 -0.909 0.529 1.00 0.00 C ATOM 278 CG PHE A 22 -3.852 -0.456 0.181 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.323 -0.700 -1.076 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.073 0.213 1.113 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.045 -0.284 -1.399 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.795 0.631 0.795 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.280 0.381 -0.462 1.00 0.00 C ATOM 0 H PHE A 22 -4.802 -3.167 -1.113 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.034 -2.640 1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.919 -0.626 -0.276 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.572 -0.383 1.425 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.916 -1.222 -1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.470 0.409 2.098 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.645 -0.479 -2.383 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.199 1.153 1.529 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.280 0.705 -0.711 1.00 0.00 H new ATOM 293 N ARG A 23 -7.655 -2.442 1.523 1.00 0.00 N ATOM 294 CA ARG A 23 -9.067 -2.802 1.479 1.00 0.00 C ATOM 295 C ARG A 23 -9.903 -1.652 0.925 1.00 0.00 C ATOM 296 O ARG A 23 -10.845 -1.868 0.163 1.00 0.00 O ATOM 297 CB ARG A 23 -9.562 -3.181 2.875 1.00 0.00 C ATOM 298 CG ARG A 23 -9.049 -4.527 3.359 1.00 0.00 C ATOM 299 CD ARG A 23 -9.351 -4.741 4.834 1.00 0.00 C ATOM 300 NE ARG A 23 -8.485 -5.756 5.428 1.00 0.00 N ATOM 301 CZ ARG A 23 -8.229 -5.834 6.730 1.00 0.00 C ATOM 302 NH1 ARG A 23 -8.770 -4.961 7.568 1.00 0.00 N ATOM 303 NH2 ARG A 23 -7.432 -6.787 7.194 1.00 0.00 N ATOM 0 H ARG A 23 -7.395 -1.850 2.312 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.178 -3.661 0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.256 -2.410 3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.652 -3.197 2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.507 -5.324 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.973 -4.588 3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.227 -3.800 5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.393 -5.040 4.951 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.053 -6.443 4.810 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.384 -4.228 7.214 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.572 -5.023 8.567 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.015 -7.461 6.552 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.236 -6.846 8.193 1.00 0.00 H new ATOM 317 N GLN A 24 -9.552 -0.430 1.315 1.00 0.00 N ATOM 318 CA GLN A 24 -10.272 0.753 0.858 1.00 0.00 C ATOM 319 C GLN A 24 -9.349 1.685 0.080 1.00 0.00 C ATOM 320 O GLN A 24 -8.126 1.567 0.154 1.00 0.00 O ATOM 321 CB GLN A 24 -10.882 1.496 2.048 1.00 0.00 C ATOM 322 CG GLN A 24 -11.567 0.581 3.050 1.00 0.00 C ATOM 323 CD GLN A 24 -13.012 0.296 2.687 1.00 0.00 C ATOM 324 OE1 GLN A 24 -13.933 0.885 3.253 1.00 0.00 O ATOM 325 NE2 GLN A 24 -13.217 -0.610 1.739 1.00 0.00 N ATOM 0 H GLN A 24 -8.775 -0.234 1.945 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.072 0.427 0.194 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.097 2.056 2.557 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.605 2.224 1.679 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.019 -0.359 3.111 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.528 1.037 4.039 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.424 -1.074 1.297 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.168 -0.842 1.453 1.00 0.00 H new ATOM 334 N ASN A 25 -9.942 2.611 -0.665 1.00 0.00 N ATOM 335 CA ASN A 25 -9.173 3.564 -1.457 1.00 0.00 C ATOM 336 C ASN A 25 -8.438 4.552 -0.557 1.00 0.00 C ATOM 337 O ASN A 25 -7.332 4.992 -0.874 1.00 0.00 O ATOM 338 CB ASN A 25 -10.092 4.319 -2.419 1.00 0.00 C ATOM 339 CG ASN A 25 -10.990 5.309 -1.703 1.00 0.00 C ATOM 340 OD1 ASN A 25 -11.619 4.979 -0.697 1.00 0.00 O ATOM 341 ND2 ASN A 25 -11.055 6.530 -2.220 1.00 0.00 N ATOM 0 H ASN A 25 -10.953 2.722 -0.737 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.435 3.007 -2.033 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.487 4.848 -3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.707 3.604 -2.966 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.644 7.239 -1.782 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.516 6.760 -3.055 1.00 0.00 H new ATOM 348 N ILE A 26 -9.059 4.895 0.566 1.00 0.00 N ATOM 349 CA ILE A 26 -8.463 5.830 1.513 1.00 0.00 C ATOM 350 C ILE A 26 -7.082 5.358 1.955 1.00 0.00 C ATOM 351 O ILE A 26 -6.177 6.166 2.170 1.00 0.00 O ATOM 352 CB ILE A 26 -9.352 6.015 2.757 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.614 6.829 3.822 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.774 4.663 3.313 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.529 7.421 4.871 1.00 0.00 C ATOM 0 H ILE A 26 -9.974 4.540 0.843 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.371 6.786 0.997 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.249 6.562 2.466 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.879 6.190 4.311 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.063 7.634 3.336 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.402 4.811 4.192 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.334 4.117 2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.889 4.092 3.592 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.938 7.984 5.593 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.248 8.086 4.393 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.061 6.620 5.384 1.00 0.00 H new ATOM 367 N HIS A 27 -6.925 4.045 2.089 1.00 0.00 N ATOM 368 CA HIS A 27 -5.653 3.465 2.503 1.00 0.00 C ATOM 369 C HIS A 27 -4.598 3.635 1.414 1.00 0.00 C ATOM 370 O HIS A 27 -3.481 4.082 1.680 1.00 0.00 O ATOM 371 CB HIS A 27 -5.827 1.982 2.833 1.00 0.00 C ATOM 372 CG HIS A 27 -6.662 1.735 4.052 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.210 0.505 4.352 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.041 2.567 5.050 1.00 0.00 C ATOM 375 CE1 HIS A 27 -7.891 0.592 5.480 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.803 1.833 5.925 1.00 0.00 N ATOM 0 H HIS A 27 -7.663 3.363 1.917 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.316 3.991 3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.285 1.480 1.981 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.845 1.533 2.978 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.791 3.614 5.141 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.428 -0.214 5.958 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.232 2.188 6.780 1.00 0.00 H new ATOM 384 N LEU A 28 -4.958 3.275 0.187 1.00 0.00 N ATOM 385 CA LEU A 28 -4.042 3.387 -0.943 1.00 0.00 C ATOM 386 C LEU A 28 -3.563 4.825 -1.115 1.00 0.00 C ATOM 387 O LEU A 28 -2.362 5.089 -1.146 1.00 0.00 O ATOM 388 CB LEU A 28 -4.724 2.907 -2.226 1.00 0.00 C ATOM 389 CG LEU A 28 -3.933 3.105 -3.520 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.729 2.177 -3.557 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.825 2.872 -4.731 1.00 0.00 C ATOM 0 H LEU A 28 -5.878 2.903 -0.051 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.176 2.757 -0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.948 1.846 -2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.677 3.426 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.574 4.134 -3.550 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.178 2.332 -4.485 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.078 2.391 -2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.066 1.142 -3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.246 3.017 -5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.214 1.854 -4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.655 3.578 -4.712 1.00 0.00 H new ATOM 403 N ALA A 29 -4.511 5.750 -1.226 1.00 0.00 N ATOM 404 CA ALA A 29 -4.186 7.161 -1.390 1.00 0.00 C ATOM 405 C ALA A 29 -3.322 7.663 -0.238 1.00 0.00 C ATOM 406 O ALA A 29 -2.472 8.535 -0.421 1.00 0.00 O ATOM 407 CB ALA A 29 -5.459 7.987 -1.498 1.00 0.00 C ATOM 0 H ALA A 29 -5.510 5.547 -1.205 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.615 7.272 -2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.201 9.039 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.038 7.653 -2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.052 7.862 -0.592 1.00 0.00 H new ATOM 413 N SER A 30 -3.546 7.108 0.949 1.00 0.00 N ATOM 414 CA SER A 30 -2.791 7.504 2.132 1.00 0.00 C ATOM 415 C SER A 30 -1.415 6.846 2.143 1.00 0.00 C ATOM 416 O SER A 30 -0.525 7.253 2.892 1.00 0.00 O ATOM 417 CB SER A 30 -3.558 7.128 3.401 1.00 0.00 C ATOM 418 OG SER A 30 -4.426 8.174 3.801 1.00 0.00 O ATOM 0 H SER A 30 -4.244 6.383 1.117 1.00 0.00 H new ATOM 0 HA SER A 30 -2.658 8.585 2.103 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.135 6.220 3.226 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.854 6.908 4.204 1.00 0.00 H new ATOM 0 HG SER A 30 -4.906 7.908 4.613 1.00 0.00 H new ATOM 424 N HIS A 31 -1.246 5.827 1.307 1.00 0.00 N ATOM 425 CA HIS A 31 0.023 5.112 1.219 1.00 0.00 C ATOM 426 C HIS A 31 0.891 5.682 0.102 1.00 0.00 C ATOM 427 O HIS A 31 2.053 6.026 0.319 1.00 0.00 O ATOM 428 CB HIS A 31 -0.223 3.622 0.980 1.00 0.00 C ATOM 429 CG HIS A 31 1.029 2.843 0.720 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.515 2.303 -0.422 1.00 0.00 N flip ATOM 431 CD2 HIS A 31 1.945 2.539 1.705 1.00 0.00 C flip ATOM 432 CE1 HIS A 31 2.703 1.690 -0.110 1.00 0.00 C flip ATOM 433 NE2 HIS A 31 2.940 1.847 1.180 1.00 0.00 N flip ATOM 0 H HIS A 31 -1.971 5.477 0.681 1.00 0.00 H new ATOM 0 HA HIS A 31 0.550 5.238 2.165 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.729 3.202 1.849 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.897 3.505 0.131 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.862 2.823 2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.340 1.165 -0.806 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.753 1.494 1.685 1.00 0.00 H new ATOM 441 N LEU A 32 0.320 5.778 -1.094 1.00 0.00 N ATOM 442 CA LEU A 32 1.042 6.306 -2.247 1.00 0.00 C ATOM 443 C LEU A 32 1.823 7.561 -1.872 1.00 0.00 C ATOM 444 O LEU A 32 2.784 7.931 -2.547 1.00 0.00 O ATOM 445 CB LEU A 32 0.068 6.618 -3.384 1.00 0.00 C ATOM 446 CG LEU A 32 -0.694 5.425 -3.962 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.903 5.897 -4.754 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.221 4.580 -4.835 1.00 0.00 C ATOM 0 H LEU A 32 -0.641 5.497 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 32 1.749 5.547 -2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.658 7.347 -3.024 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.624 7.094 -4.192 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.046 4.808 -3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.433 5.034 -5.158 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.570 6.459 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.574 6.537 -5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.338 3.736 -5.238 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.603 5.187 -5.656 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.055 4.211 -4.238 1.00 0.00 H new ATOM 460 N ARG A 33 1.406 8.210 -0.790 1.00 0.00 N ATOM 461 CA ARG A 33 2.067 9.423 -0.324 1.00 0.00 C ATOM 462 C ARG A 33 3.542 9.161 -0.033 1.00 0.00 C ATOM 463 O ARG A 33 4.417 9.881 -0.514 1.00 0.00 O ATOM 464 CB ARG A 33 1.375 9.957 0.932 1.00 0.00 C ATOM 465 CG ARG A 33 -0.133 9.770 0.922 1.00 0.00 C ATOM 466 CD ARG A 33 -0.837 10.875 1.694 1.00 0.00 C ATOM 467 NE ARG A 33 -0.779 10.657 3.137 1.00 0.00 N ATOM 468 CZ ARG A 33 -1.604 11.237 4.001 1.00 0.00 C ATOM 469 NH1 ARG A 33 -2.546 12.064 3.570 1.00 0.00 N ATOM 470 NH2 ARG A 33 -1.489 10.988 5.299 1.00 0.00 N ATOM 0 H ARG A 33 0.613 7.916 -0.219 1.00 0.00 H new ATOM 0 HA ARG A 33 1.997 10.171 -1.114 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.789 9.455 1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.600 11.018 1.038 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.492 9.758 -0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.384 8.803 1.359 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.378 11.834 1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.878 10.932 1.377 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.066 10.025 3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.639 12.256 2.573 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.178 12.508 4.236 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.766 10.351 5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.123 11.434 5.962 1.00 0.00 H new ATOM 484 N ILE A 34 3.809 8.127 0.758 1.00 0.00 N ATOM 485 CA ILE A 34 5.176 7.770 1.113 1.00 0.00 C ATOM 486 C ILE A 34 6.007 7.474 -0.131 1.00 0.00 C ATOM 487 O ILE A 34 7.237 7.539 -0.099 1.00 0.00 O ATOM 488 CB ILE A 34 5.215 6.546 2.046 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.786 5.287 1.289 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.321 6.773 3.256 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.476 4.029 1.768 1.00 0.00 C ATOM 0 H ILE A 34 3.096 7.522 1.165 1.00 0.00 H new ATOM 0 HA ILE A 34 5.600 8.627 1.635 1.00 0.00 H new ATOM 0 HB ILE A 34 6.238 6.407 2.396 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.708 5.161 1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.992 5.423 0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.359 5.899 3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.667 7.649 3.805 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.295 6.934 2.925 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.123 3.177 1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.553 4.134 1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.249 3.868 2.822 1.00 0.00 H new ATOM 503 N HIS A 35 5.328 7.150 -1.226 1.00 0.00 N ATOM 504 CA HIS A 35 6.004 6.846 -2.483 1.00 0.00 C ATOM 505 C HIS A 35 6.406 8.128 -3.207 1.00 0.00 C ATOM 506 O HIS A 35 7.446 8.182 -3.864 1.00 0.00 O ATOM 507 CB HIS A 35 5.100 6.001 -3.381 1.00 0.00 C ATOM 508 CG HIS A 35 5.229 4.528 -3.144 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.290 3.781 -3.611 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.424 3.663 -2.484 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.131 2.521 -3.250 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.006 2.422 -2.564 1.00 0.00 N ATOM 0 H HIS A 35 4.311 7.091 -1.269 1.00 0.00 H new ATOM 0 HA HIS A 35 6.907 6.280 -2.254 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.063 6.297 -3.221 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.335 6.215 -4.424 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.496 3.904 -1.987 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.806 1.709 -3.477 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.631 1.564 -2.160 1.00 0.00 H new