USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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 -10:sc= -1.11 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= -0.425 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.997 K(o=-8,f=-7.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.48! C(o=-8!,f=-9.3!) USER MOD Single : A 14 LYS NZ :NH3+ -160:sc= -1.18 (180deg=-2.09!) 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 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 27 HIS : no HD1:sc= -0.296 X(o=-0.3,f=-0.0098) USER MOD Single : A 30 SER OG : rot 88:sc= 0.00422 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.801 -5.115 -3.586 1.00 0.00 N ATOM 122 CA PRO A 12 -9.174 -4.367 -4.791 1.00 0.00 C ATOM 123 C PRO A 12 -8.210 -3.222 -5.084 1.00 0.00 C ATOM 124 O PRO A 12 -8.058 -2.804 -6.232 1.00 0.00 O ATOM 125 CB PRO A 12 -10.564 -3.823 -4.454 1.00 0.00 C ATOM 126 CG PRO A 12 -10.593 -3.751 -2.966 1.00 0.00 C ATOM 127 CD PRO A 12 -9.748 -4.896 -2.480 1.00 0.00 C ATOM 0 HA PRO A 12 -9.151 -4.993 -5.683 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.724 -2.842 -4.901 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.348 -4.478 -4.834 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.199 -2.798 -2.614 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.613 -3.832 -2.591 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.232 -4.649 -1.552 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.349 -5.784 -2.284 1.00 0.00 H new ATOM 135 N PHE A 13 -7.561 -2.719 -4.039 1.00 0.00 N ATOM 136 CA PHE A 13 -6.612 -1.622 -4.185 1.00 0.00 C ATOM 137 C PHE A 13 -5.179 -2.114 -4.003 1.00 0.00 C ATOM 138 O PHE A 13 -4.836 -2.697 -2.975 1.00 0.00 O ATOM 139 CB PHE A 13 -6.916 -0.518 -3.171 1.00 0.00 C ATOM 140 CG PHE A 13 -8.277 0.095 -3.341 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.491 1.086 -4.285 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.342 -0.321 -2.558 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.742 1.652 -4.445 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.595 0.241 -2.714 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.795 1.230 -3.658 1.00 0.00 C ATOM 0 H PHE A 13 -7.675 -3.054 -3.082 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.714 -1.219 -5.193 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.834 -0.928 -2.164 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.161 0.263 -3.259 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.671 1.420 -4.903 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.191 -1.093 -1.818 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.896 2.424 -5.185 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.417 -0.093 -2.098 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.773 1.672 -3.780 1.00 0.00 H new ATOM 155 N LYS A 14 -4.346 -1.877 -5.011 1.00 0.00 N ATOM 156 CA LYS A 14 -2.950 -2.294 -4.964 1.00 0.00 C ATOM 157 C LYS A 14 -2.024 -1.139 -5.332 1.00 0.00 C ATOM 158 O LYS A 14 -2.348 -0.319 -6.192 1.00 0.00 O ATOM 159 CB LYS A 14 -2.716 -3.471 -5.914 1.00 0.00 C ATOM 160 CG LYS A 14 -1.275 -3.949 -5.948 1.00 0.00 C ATOM 161 CD LYS A 14 -0.932 -4.594 -7.280 1.00 0.00 C ATOM 162 CE LYS A 14 -0.509 -3.557 -8.309 1.00 0.00 C ATOM 163 NZ LYS A 14 -1.666 -2.757 -8.798 1.00 0.00 N ATOM 0 H LYS A 14 -4.614 -1.398 -5.871 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.725 -2.607 -3.944 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.358 -4.300 -5.616 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.017 -3.180 -6.920 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.607 -3.107 -5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.109 -4.665 -5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.129 -5.317 -7.139 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.796 -5.146 -7.652 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.233 -2.891 -7.869 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.030 -4.056 -9.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.423 -2.315 -9.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.490 -3.379 -8.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.895 -2.017 -8.104 1.00 0.00 H new ATOM 177 N CYS A 15 -0.869 -1.080 -4.677 1.00 0.00 N ATOM 178 CA CYS A 15 0.105 -0.027 -4.935 1.00 0.00 C ATOM 179 C CYS A 15 0.865 -0.295 -6.231 1.00 0.00 C ATOM 180 O CYS A 15 1.342 -1.405 -6.465 1.00 0.00 O ATOM 181 CB CYS A 15 1.087 0.086 -3.768 1.00 0.00 C ATOM 182 SG CYS A 15 2.181 1.540 -3.855 1.00 0.00 S ATOM 0 H CYS A 15 -0.585 -1.750 -3.963 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.434 0.915 -5.039 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.524 0.124 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.700 -0.815 -3.734 1.00 0.00 H new ATOM 0 HG CYS A 15 2.061 2.104 -5.020 1.00 0.00 H new ATOM 187 N LYS A 16 0.975 0.730 -7.069 1.00 0.00 N ATOM 188 CA LYS A 16 1.679 0.608 -8.340 1.00 0.00 C ATOM 189 C LYS A 16 3.146 0.996 -8.189 1.00 0.00 C ATOM 190 O LYS A 16 3.815 1.319 -9.170 1.00 0.00 O ATOM 191 CB LYS A 16 1.014 1.488 -9.401 1.00 0.00 C ATOM 192 CG LYS A 16 1.169 0.957 -10.816 1.00 0.00 C ATOM 193 CD LYS A 16 0.246 1.675 -11.785 1.00 0.00 C ATOM 194 CE LYS A 16 0.690 3.111 -12.019 1.00 0.00 C ATOM 195 NZ LYS A 16 1.829 3.190 -12.976 1.00 0.00 N ATOM 0 H LYS A 16 0.585 1.656 -6.891 1.00 0.00 H new ATOM 0 HA LYS A 16 1.628 -0.434 -8.657 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.047 1.581 -9.171 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.440 2.490 -9.349 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.203 1.078 -11.140 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.953 -0.111 -10.830 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.226 1.140 -12.734 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.771 1.667 -11.394 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.148 3.692 -12.403 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.981 3.560 -11.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.102 4.185 -13.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.638 2.656 -12.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.543 2.784 -13.890 1.00 0.00 H new ATOM 209 N GLU A 17 3.639 0.961 -6.955 1.00 0.00 N ATOM 210 CA GLU A 17 5.028 1.308 -6.678 1.00 0.00 C ATOM 211 C GLU A 17 5.775 0.124 -6.073 1.00 0.00 C ATOM 212 O GLU A 17 6.890 -0.198 -6.485 1.00 0.00 O ATOM 213 CB GLU A 17 5.097 2.507 -5.730 1.00 0.00 C ATOM 214 CG GLU A 17 4.728 3.826 -6.388 1.00 0.00 C ATOM 215 CD GLU A 17 5.864 4.406 -7.209 1.00 0.00 C ATOM 216 OE1 GLU A 17 7.028 4.303 -6.769 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.587 4.963 -8.293 1.00 0.00 O ATOM 0 H GLU A 17 3.098 0.696 -6.132 1.00 0.00 H new ATOM 0 HA GLU A 17 5.505 1.572 -7.622 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.429 2.332 -4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.107 2.582 -5.326 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.860 3.677 -7.030 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.437 4.542 -5.620 1.00 0.00 H new ATOM 224 N CYS A 18 5.153 -0.522 -5.092 1.00 0.00 N ATOM 225 CA CYS A 18 5.758 -1.671 -4.428 1.00 0.00 C ATOM 226 C CYS A 18 4.886 -2.913 -4.589 1.00 0.00 C ATOM 227 O CYS A 18 5.372 -3.984 -4.949 1.00 0.00 O ATOM 228 CB CYS A 18 5.972 -1.373 -2.943 1.00 0.00 C ATOM 229 SG CYS A 18 4.452 -0.918 -2.049 1.00 0.00 S ATOM 0 H CYS A 18 4.230 -0.269 -4.739 1.00 0.00 H new ATOM 0 HA CYS A 18 6.724 -1.864 -4.896 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.412 -2.250 -2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.694 -0.562 -2.847 1.00 0.00 H new ATOM 0 HG CYS A 18 3.764 -0.077 -2.763 1.00 0.00 H new ATOM 234 N GLY A 19 3.593 -2.760 -4.318 1.00 0.00 N ATOM 235 CA GLY A 19 2.673 -3.877 -4.438 1.00 0.00 C ATOM 236 C GLY A 19 1.813 -4.055 -3.203 1.00 0.00 C ATOM 237 O GLY A 19 1.154 -5.081 -3.038 1.00 0.00 O ATOM 0 H GLY A 19 3.166 -1.883 -4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.031 -3.723 -5.305 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.238 -4.791 -4.618 1.00 0.00 H new ATOM 241 N LYS A 20 1.820 -3.053 -2.330 1.00 0.00 N ATOM 242 CA LYS A 20 1.035 -3.102 -1.102 1.00 0.00 C ATOM 243 C LYS A 20 -0.459 -3.108 -1.411 1.00 0.00 C ATOM 244 O LYS A 20 -0.944 -2.289 -2.191 1.00 0.00 O ATOM 245 CB LYS A 20 1.376 -1.909 -0.206 1.00 0.00 C ATOM 246 CG LYS A 20 1.268 -2.213 1.278 1.00 0.00 C ATOM 247 CD LYS A 20 -0.124 -1.913 1.809 1.00 0.00 C ATOM 248 CE LYS A 20 -0.259 -2.305 3.272 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.495 -1.744 3.885 1.00 0.00 N ATOM 0 H LYS A 20 2.361 -2.197 -2.450 1.00 0.00 H new ATOM 0 HA LYS A 20 1.284 -4.025 -0.578 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.390 -1.577 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.710 -1.081 -0.448 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.507 -3.262 1.454 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.002 -1.622 1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.337 -0.850 1.695 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.864 -2.452 1.217 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.272 -3.392 3.357 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.612 -1.953 3.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.550 -2.034 4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.471 -0.706 3.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.328 -2.100 3.374 1.00 0.00 H new ATOM 263 N ALA A 21 -1.183 -4.035 -0.793 1.00 0.00 N ATOM 264 CA ALA A 21 -2.621 -4.145 -0.999 1.00 0.00 C ATOM 265 C ALA A 21 -3.390 -3.385 0.077 1.00 0.00 C ATOM 266 O ALA A 21 -2.906 -3.214 1.195 1.00 0.00 O ATOM 267 CB ALA A 21 -3.042 -5.607 -1.018 1.00 0.00 C ATOM 0 H ALA A 21 -0.796 -4.721 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.859 -3.697 -1.964 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.119 -5.674 -1.173 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.526 -6.124 -1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.783 -6.073 -0.067 1.00 0.00 H new ATOM 273 N PHE A 22 -4.590 -2.931 -0.269 1.00 0.00 N ATOM 274 CA PHE A 22 -5.425 -2.187 0.667 1.00 0.00 C ATOM 275 C PHE A 22 -6.889 -2.593 0.531 1.00 0.00 C ATOM 276 O PHE A 22 -7.339 -2.980 -0.548 1.00 0.00 O ATOM 277 CB PHE A 22 -5.277 -0.683 0.432 1.00 0.00 C ATOM 278 CG PHE A 22 -3.885 -0.270 0.047 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.432 -0.437 -1.252 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.029 0.284 0.985 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.152 -0.058 -1.609 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.747 0.665 0.634 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.308 0.493 -0.664 1.00 0.00 C ATOM 0 H PHE A 22 -5.006 -3.065 -1.191 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.093 -2.424 1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.968 -0.376 -0.353 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.567 -0.152 1.338 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.087 -0.869 -1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.367 0.420 2.002 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.812 -0.192 -2.625 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.090 1.097 1.374 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.307 0.789 -0.940 1.00 0.00 H new ATOM 293 N ARG A 23 -7.627 -2.503 1.632 1.00 0.00 N ATOM 294 CA ARG A 23 -9.040 -2.862 1.636 1.00 0.00 C ATOM 295 C ARG A 23 -9.906 -1.668 1.245 1.00 0.00 C ATOM 296 O ARG A 23 -10.960 -1.829 0.631 1.00 0.00 O ATOM 297 CB ARG A 23 -9.454 -3.375 3.017 1.00 0.00 C ATOM 298 CG ARG A 23 -8.701 -4.620 3.455 1.00 0.00 C ATOM 299 CD ARG A 23 -9.438 -5.356 4.563 1.00 0.00 C ATOM 300 NE ARG A 23 -9.369 -4.642 5.835 1.00 0.00 N ATOM 301 CZ ARG A 23 -10.181 -4.883 6.858 1.00 0.00 C ATOM 302 NH1 ARG A 23 -11.118 -5.816 6.760 1.00 0.00 N ATOM 303 NH2 ARG A 23 -10.056 -4.191 7.983 1.00 0.00 N ATOM 0 H ARG A 23 -7.270 -2.185 2.533 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.190 -3.653 0.902 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.293 -2.586 3.752 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.522 -3.591 3.010 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.567 -5.285 2.602 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.706 -4.342 3.801 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.482 -5.489 4.278 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.011 -6.352 4.683 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.658 -3.919 5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.217 -6.351 5.897 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.740 -5.999 7.547 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.336 -3.473 8.063 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.680 -4.377 8.768 1.00 0.00 H new ATOM 317 N GLN A 24 -9.453 -0.472 1.606 1.00 0.00 N ATOM 318 CA GLN A 24 -10.188 0.749 1.293 1.00 0.00 C ATOM 319 C GLN A 24 -9.379 1.648 0.364 1.00 0.00 C ATOM 320 O GLN A 24 -8.150 1.599 0.353 1.00 0.00 O ATOM 321 CB GLN A 24 -10.536 1.503 2.578 1.00 0.00 C ATOM 322 CG GLN A 24 -11.588 0.807 3.426 1.00 0.00 C ATOM 323 CD GLN A 24 -11.970 1.608 4.655 1.00 0.00 C ATOM 324 OE1 GLN A 24 -13.130 1.985 4.828 1.00 0.00 O ATOM 325 NE2 GLN A 24 -10.995 1.873 5.516 1.00 0.00 N ATOM 0 H GLN A 24 -8.582 -0.322 2.115 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.110 0.468 0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.630 1.631 3.171 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.892 2.500 2.319 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.478 0.630 2.822 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.213 -0.169 3.735 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.048 1.541 5.332 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.193 2.409 6.361 1.00 0.00 H new ATOM 334 N ASN A 25 -10.077 2.469 -0.413 1.00 0.00 N ATOM 335 CA ASN A 25 -9.424 3.379 -1.346 1.00 0.00 C ATOM 336 C ASN A 25 -8.559 4.392 -0.602 1.00 0.00 C ATOM 337 O ASN A 25 -7.480 4.763 -1.067 1.00 0.00 O ATOM 338 CB ASN A 25 -10.467 4.108 -2.195 1.00 0.00 C ATOM 339 CG ASN A 25 -9.983 5.466 -2.666 1.00 0.00 C ATOM 340 OD1 ASN A 25 -10.192 6.478 -1.997 1.00 0.00 O ATOM 341 ND2 ASN A 25 -9.331 5.493 -3.823 1.00 0.00 N ATOM 0 H ASN A 25 -11.096 2.523 -0.415 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.781 2.790 -2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.720 3.495 -3.060 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.381 4.232 -1.615 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.981 6.378 -4.190 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.181 4.629 -4.344 1.00 0.00 H new ATOM 348 N ILE A 26 -9.039 4.835 0.555 1.00 0.00 N ATOM 349 CA ILE A 26 -8.309 5.803 1.363 1.00 0.00 C ATOM 350 C ILE A 26 -6.962 5.244 1.808 1.00 0.00 C ATOM 351 O ILE A 26 -5.953 5.949 1.805 1.00 0.00 O ATOM 352 CB ILE A 26 -9.116 6.220 2.608 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.355 7.282 3.403 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.409 5.007 3.479 1.00 0.00 C ATOM 355 CD1 ILE A 26 -8.258 8.615 2.693 1.00 0.00 C ATOM 0 H ILE A 26 -9.930 4.539 0.954 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.146 6.679 0.735 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.065 6.647 2.283 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.848 7.427 4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.349 6.917 3.612 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.979 5.317 4.355 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.987 4.280 2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.471 4.554 3.799 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.706 9.319 3.315 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.739 8.485 1.744 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.260 9.003 2.508 1.00 0.00 H new ATOM 367 N HIS A 27 -6.953 3.970 2.190 1.00 0.00 N ATOM 368 CA HIS A 27 -5.729 3.314 2.636 1.00 0.00 C ATOM 369 C HIS A 27 -4.655 3.376 1.554 1.00 0.00 C ATOM 370 O HIS A 27 -3.497 3.693 1.831 1.00 0.00 O ATOM 371 CB HIS A 27 -6.012 1.859 3.008 1.00 0.00 C ATOM 372 CG HIS A 27 -6.396 1.671 4.443 1.00 0.00 C ATOM 373 ND1 HIS A 27 -5.695 0.860 5.310 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.414 2.197 5.163 1.00 0.00 C ATOM 375 CE1 HIS A 27 -6.266 0.893 6.501 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.312 1.698 6.439 1.00 0.00 N ATOM 0 H HIS A 27 -7.779 3.372 2.199 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.363 3.841 3.517 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.813 1.480 2.374 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.127 1.260 2.796 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.167 2.882 4.802 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.934 0.354 7.376 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.941 1.914 7.212 1.00 0.00 H new ATOM 384 N LEU A 28 -5.045 3.069 0.322 1.00 0.00 N ATOM 385 CA LEU A 28 -4.115 3.089 -0.802 1.00 0.00 C ATOM 386 C LEU A 28 -3.633 4.508 -1.085 1.00 0.00 C ATOM 387 O LEU A 28 -2.431 4.766 -1.140 1.00 0.00 O ATOM 388 CB LEU A 28 -4.781 2.506 -2.050 1.00 0.00 C ATOM 389 CG LEU A 28 -4.097 2.816 -3.382 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.725 2.162 -3.443 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.962 2.353 -4.546 1.00 0.00 C ATOM 0 H LEU A 28 -5.999 2.803 0.076 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.252 2.478 -0.539 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.836 1.423 -1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.806 2.874 -2.096 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.966 3.895 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.254 2.394 -4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.105 2.541 -2.631 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.832 1.082 -3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.460 2.582 -5.486 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.124 1.278 -4.473 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.922 2.868 -4.513 1.00 0.00 H new ATOM 403 N ALA A 29 -4.579 5.425 -1.262 1.00 0.00 N ATOM 404 CA ALA A 29 -4.250 6.818 -1.535 1.00 0.00 C ATOM 405 C ALA A 29 -3.321 7.383 -0.466 1.00 0.00 C ATOM 406 O ALA A 29 -2.379 8.113 -0.771 1.00 0.00 O ATOM 407 CB ALA A 29 -5.520 7.652 -1.627 1.00 0.00 C ATOM 0 H ALA A 29 -5.579 5.228 -1.221 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.729 6.861 -2.492 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.259 8.690 -1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.148 7.271 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.063 7.593 -0.684 1.00 0.00 H new ATOM 413 N SER A 30 -3.594 7.041 0.790 1.00 0.00 N ATOM 414 CA SER A 30 -2.785 7.517 1.905 1.00 0.00 C ATOM 415 C SER A 30 -1.399 6.879 1.883 1.00 0.00 C ATOM 416 O SER A 30 -0.440 7.431 2.423 1.00 0.00 O ATOM 417 CB SER A 30 -3.479 7.211 3.234 1.00 0.00 C ATOM 418 OG SER A 30 -4.508 8.148 3.499 1.00 0.00 O ATOM 0 H SER A 30 -4.370 6.436 1.060 1.00 0.00 H new ATOM 0 HA SER A 30 -2.670 8.596 1.803 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.897 6.205 3.206 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.748 7.230 4.042 1.00 0.00 H new ATOM 0 HG SER A 30 -5.343 7.843 3.086 1.00 0.00 H new ATOM 424 N HIS A 31 -1.302 5.712 1.254 1.00 0.00 N ATOM 425 CA HIS A 31 -0.034 4.997 1.160 1.00 0.00 C ATOM 426 C HIS A 31 0.850 5.600 0.073 1.00 0.00 C ATOM 427 O HIS A 31 2.027 5.882 0.301 1.00 0.00 O ATOM 428 CB HIS A 31 -0.280 3.516 0.871 1.00 0.00 C ATOM 429 CG HIS A 31 0.970 2.752 0.557 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.820 2.269 1.529 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.509 2.386 -0.629 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.831 1.641 0.954 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.665 1.697 -0.355 1.00 0.00 N ATOM 0 H HIS A 31 -2.086 5.241 0.802 1.00 0.00 H new ATOM 0 HA HIS A 31 0.481 5.092 2.116 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.767 3.062 1.734 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.971 3.428 0.032 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.105 2.596 -1.608 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.653 1.164 1.467 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.294 1.294 -1.050 1.00 0.00 H new ATOM 441 N LEU A 32 0.276 5.795 -1.109 1.00 0.00 N ATOM 442 CA LEU A 32 1.012 6.364 -2.233 1.00 0.00 C ATOM 443 C LEU A 32 1.849 7.558 -1.787 1.00 0.00 C ATOM 444 O LEU A 32 2.825 7.924 -2.441 1.00 0.00 O ATOM 445 CB LEU A 32 0.045 6.789 -3.339 1.00 0.00 C ATOM 446 CG LEU A 32 -0.753 5.665 -4.001 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.866 6.238 -4.865 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.164 4.777 -4.830 1.00 0.00 C ATOM 0 H LEU A 32 -0.697 5.568 -1.314 1.00 0.00 H new ATOM 0 HA LEU A 32 1.683 5.598 -2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.658 7.510 -2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.613 7.308 -4.111 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.205 5.056 -3.218 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.423 5.424 -5.328 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.538 6.832 -4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.435 6.870 -5.641 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.421 3.983 -5.294 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.645 5.374 -5.605 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.926 4.338 -4.185 1.00 0.00 H new ATOM 460 N ARG A 33 1.461 8.161 -0.668 1.00 0.00 N ATOM 461 CA ARG A 33 2.176 9.314 -0.133 1.00 0.00 C ATOM 462 C ARG A 33 3.667 9.015 -0.001 1.00 0.00 C ATOM 463 O ARG A 33 4.505 9.743 -0.535 1.00 0.00 O ATOM 464 CB ARG A 33 1.602 9.711 1.228 1.00 0.00 C ATOM 465 CG ARG A 33 0.094 9.895 1.223 1.00 0.00 C ATOM 466 CD ARG A 33 -0.290 11.336 0.924 1.00 0.00 C ATOM 467 NE ARG A 33 -0.267 11.622 -0.508 1.00 0.00 N ATOM 468 CZ ARG A 33 -0.876 12.666 -1.059 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.553 13.518 -0.301 1.00 0.00 N ATOM 470 NH2 ARG A 33 -0.809 12.860 -2.370 1.00 0.00 N ATOM 0 H ARG A 33 0.655 7.870 -0.114 1.00 0.00 H new ATOM 0 HA ARG A 33 2.049 10.144 -0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.864 8.947 1.960 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.072 10.639 1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.352 9.236 0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.313 9.602 2.191 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.287 11.535 1.317 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.396 12.008 1.439 1.00 0.00 H new ATOM 0 HE ARG A 33 0.245 10.985 -1.119 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.607 13.372 0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.020 14.319 -0.726 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.289 12.207 -2.956 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.277 13.662 -2.791 1.00 0.00 H new ATOM 484 N ILE A 34 3.989 7.942 0.712 1.00 0.00 N ATOM 485 CA ILE A 34 5.378 7.548 0.914 1.00 0.00 C ATOM 486 C ILE A 34 6.101 7.382 -0.419 1.00 0.00 C ATOM 487 O ILE A 34 7.331 7.399 -0.477 1.00 0.00 O ATOM 488 CB ILE A 34 5.480 6.232 1.708 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.938 5.066 0.878 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.727 6.348 3.024 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.599 3.742 1.192 1.00 0.00 C ATOM 0 H ILE A 34 3.307 7.329 1.160 1.00 0.00 H new ATOM 0 HA ILE A 34 5.853 8.345 1.486 1.00 0.00 H new ATOM 0 HB ILE A 34 6.530 6.039 1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.865 4.977 1.049 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.075 5.289 -0.180 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.808 5.410 3.574 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.155 7.155 3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.677 6.562 2.825 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.165 2.962 0.567 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.668 3.813 0.994 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.440 3.496 2.242 1.00 0.00 H new ATOM 503 N HIS A 35 5.328 7.221 -1.489 1.00 0.00 N ATOM 504 CA HIS A 35 5.895 7.055 -2.823 1.00 0.00 C ATOM 505 C HIS A 35 5.957 8.390 -3.558 1.00 0.00 C ATOM 506 O HIS A 35 6.835 8.613 -4.392 1.00 0.00 O ATOM 507 CB HIS A 35 5.068 6.053 -3.629 1.00 0.00 C ATOM 508 CG HIS A 35 5.276 4.630 -3.211 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.422 3.920 -3.499 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.476 3.785 -2.520 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.318 2.700 -3.005 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.146 2.592 -2.405 1.00 0.00 N ATOM 0 H HIS A 35 4.309 7.202 -1.458 1.00 0.00 H new ATOM 0 HA HIS A 35 6.910 6.674 -2.715 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.012 6.302 -3.528 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.319 6.153 -4.685 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.225 4.281 -4.014 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.493 4.008 -2.131 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.064 1.923 -3.079 1.00 0.00 H new