USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 29:sc= -1.05 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.471 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.4 K(o=-5.8,f=-8.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.899 X(o=-5.8,f=-6) USER MOD Single : A 13 SER OG : rot 17:sc= 0.349 USER MOD Single : A 16 GLN : amide:sc= -1.89 K(o=-1.9,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= 0.415 (180deg=0.148) USER MOD Single : A 24 HIS : no HD1:sc= -4.96! C(o=-5!,f=-6.1!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0763 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0236 USER MOD Single : A 32 GLN : amide:sc= -0.042 K(o=-0.042,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -5.000 2.664 1.964 1.00 0.00 N ATOM 137 CA SER A 13 -3.686 2.050 1.809 1.00 0.00 C ATOM 138 C SER A 13 -3.736 0.565 2.155 1.00 0.00 C ATOM 139 O SER A 13 -3.501 0.176 3.298 1.00 0.00 O ATOM 140 CB SER A 13 -2.661 2.758 2.696 1.00 0.00 C ATOM 141 OG SER A 13 -2.867 4.161 2.695 1.00 0.00 O ATOM 0 HA SER A 13 -3.385 2.152 0.766 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.733 2.378 3.715 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.654 2.535 2.343 1.00 0.00 H new ATOM 0 HG SER A 13 -3.765 4.360 2.355 1.00 0.00 H new ATOM 147 N GLU A 14 -4.044 -0.259 1.158 1.00 0.00 N ATOM 148 CA GLU A 14 -4.126 -1.701 1.357 1.00 0.00 C ATOM 149 C GLU A 14 -2.953 -2.410 0.687 1.00 0.00 C ATOM 150 O GLU A 14 -2.521 -2.028 -0.401 1.00 0.00 O ATOM 151 CB GLU A 14 -5.446 -2.241 0.803 1.00 0.00 C ATOM 152 CG GLU A 14 -5.468 -3.752 0.646 1.00 0.00 C ATOM 153 CD GLU A 14 -6.737 -4.251 -0.016 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.807 -3.655 0.228 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.661 -5.238 -0.778 1.00 0.00 O ATOM 0 H GLU A 14 -4.241 0.047 0.205 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.083 -1.897 2.428 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.258 -1.941 1.466 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.639 -1.781 -0.166 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.607 -4.065 0.055 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.367 -4.217 1.627 1.00 0.00 H new ATOM 162 N CYS A 15 -2.440 -3.444 1.346 1.00 0.00 N ATOM 163 CA CYS A 15 -1.316 -4.207 0.817 1.00 0.00 C ATOM 164 C CYS A 15 -1.787 -5.218 -0.225 1.00 0.00 C ATOM 165 O CYS A 15 -2.388 -6.238 0.113 1.00 0.00 O ATOM 166 CB CYS A 15 -0.585 -4.929 1.950 1.00 0.00 C ATOM 167 SG CYS A 15 1.066 -5.549 1.492 1.00 0.00 S ATOM 0 H CYS A 15 -2.785 -3.773 2.248 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.630 -3.510 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.484 -4.248 2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.196 -5.767 2.287 1.00 0.00 H new ATOM 0 HG CYS A 15 1.571 -4.793 0.563 1.00 0.00 H new ATOM 172 N GLN A 16 -1.510 -4.927 -1.492 1.00 0.00 N ATOM 173 CA GLN A 16 -1.906 -5.810 -2.583 1.00 0.00 C ATOM 174 C GLN A 16 -1.167 -7.141 -2.501 1.00 0.00 C ATOM 175 O GLN A 16 -1.580 -8.129 -3.107 1.00 0.00 O ATOM 176 CB GLN A 16 -1.632 -5.143 -3.932 1.00 0.00 C ATOM 177 CG GLN A 16 -0.176 -4.757 -4.135 1.00 0.00 C ATOM 178 CD GLN A 16 0.648 -5.881 -4.732 1.00 0.00 C ATOM 179 OE1 GLN A 16 0.130 -6.722 -5.467 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.938 -5.901 -4.419 1.00 0.00 N ATOM 0 H GLN A 16 -1.013 -4.087 -1.788 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.975 -6.003 -2.492 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.935 -5.820 -4.731 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.251 -4.250 -4.019 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.123 -3.886 -4.788 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.255 -4.464 -3.178 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.325 -5.184 -3.806 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.542 -6.634 -4.792 1.00 0.00 H new ATOM 189 N GLU A 17 -0.072 -7.159 -1.747 1.00 0.00 N ATOM 190 CA GLU A 17 0.725 -8.370 -1.587 1.00 0.00 C ATOM 191 C GLU A 17 -0.062 -9.444 -0.841 1.00 0.00 C ATOM 192 O GLU A 17 -0.154 -10.587 -1.291 1.00 0.00 O ATOM 193 CB GLU A 17 2.021 -8.059 -0.837 1.00 0.00 C ATOM 194 CG GLU A 17 2.901 -7.038 -1.539 1.00 0.00 C ATOM 195 CD GLU A 17 3.759 -6.244 -0.574 1.00 0.00 C ATOM 196 OE1 GLU A 17 4.810 -6.767 -0.147 1.00 0.00 O ATOM 197 OE2 GLU A 17 3.380 -5.101 -0.244 1.00 0.00 O ATOM 0 H GLU A 17 0.283 -6.350 -1.238 1.00 0.00 H new ATOM 0 HA GLU A 17 0.970 -8.747 -2.580 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.775 -7.690 0.159 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.585 -8.982 -0.705 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.545 -7.550 -2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.273 -6.353 -2.108 1.00 0.00 H new ATOM 204 N CYS A 18 -0.626 -9.070 0.302 1.00 0.00 N ATOM 205 CA CYS A 18 -1.404 -10.000 1.112 1.00 0.00 C ATOM 206 C CYS A 18 -2.868 -9.575 1.172 1.00 0.00 C ATOM 207 O CYS A 18 -3.770 -10.409 1.104 1.00 0.00 O ATOM 208 CB CYS A 18 -0.827 -10.082 2.526 1.00 0.00 C ATOM 209 SG CYS A 18 -0.759 -8.482 3.396 1.00 0.00 S ATOM 0 H CYS A 18 -0.559 -8.129 0.689 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.348 -10.984 0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.428 -10.777 3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.179 -10.497 2.473 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.133 -7.613 2.659 1.00 0.00 H new ATOM 214 N GLY A 19 -3.097 -8.272 1.298 1.00 0.00 N ATOM 215 CA GLY A 19 -4.453 -7.759 1.365 1.00 0.00 C ATOM 216 C GLY A 19 -4.792 -7.192 2.729 1.00 0.00 C ATOM 217 O GLY A 19 -5.891 -7.404 3.242 1.00 0.00 O ATOM 0 H GLY A 19 -2.367 -7.562 1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.582 -6.983 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.153 -8.559 1.123 1.00 0.00 H new ATOM 221 N LYS A 20 -3.846 -6.471 3.320 1.00 0.00 N ATOM 222 CA LYS A 20 -4.048 -5.872 4.634 1.00 0.00 C ATOM 223 C LYS A 20 -4.284 -4.369 4.517 1.00 0.00 C ATOM 224 O LYS A 20 -3.384 -3.618 4.141 1.00 0.00 O ATOM 225 CB LYS A 20 -2.838 -6.140 5.532 1.00 0.00 C ATOM 226 CG LYS A 20 -3.183 -6.229 7.008 1.00 0.00 C ATOM 227 CD LYS A 20 -2.232 -7.154 7.749 1.00 0.00 C ATOM 228 CE LYS A 20 -2.211 -6.854 9.240 1.00 0.00 C ATOM 229 NZ LYS A 20 -1.336 -5.692 9.559 1.00 0.00 N ATOM 0 H LYS A 20 -2.931 -6.287 2.909 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.932 -6.327 5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.365 -7.072 5.221 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.105 -5.346 5.386 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.144 -5.234 7.452 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.205 -6.589 7.122 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.532 -8.190 7.589 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.227 -7.047 7.341 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.225 -6.650 9.584 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.861 -7.732 9.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.710 -5.194 10.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.373 -6.028 9.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.313 -5.042 8.748 1.00 0.00 H new ATOM 243 N ILE A 21 -5.498 -3.939 4.841 1.00 0.00 N ATOM 244 CA ILE A 21 -5.851 -2.526 4.774 1.00 0.00 C ATOM 245 C ILE A 21 -5.219 -1.747 5.923 1.00 0.00 C ATOM 246 O ILE A 21 -5.185 -2.215 7.061 1.00 0.00 O ATOM 247 CB ILE A 21 -7.377 -2.324 4.811 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.043 -3.098 3.672 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.718 -0.844 4.722 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.129 -4.588 3.922 1.00 0.00 C ATOM 0 H ILE A 21 -6.254 -4.548 5.153 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.466 -2.149 3.826 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.757 -2.708 5.758 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.048 -2.706 3.516 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.486 -2.924 2.751 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.800 -0.718 4.749 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.270 -0.316 5.564 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.329 -0.436 3.789 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.612 -5.072 3.073 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.125 -4.994 4.048 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.711 -4.772 4.825 1.00 0.00 H new ATOM 262 N PHE A 22 -4.720 -0.554 5.617 1.00 0.00 N ATOM 263 CA PHE A 22 -4.089 0.292 6.624 1.00 0.00 C ATOM 264 C PHE A 22 -4.659 1.707 6.580 1.00 0.00 C ATOM 265 O PHE A 22 -4.896 2.259 5.505 1.00 0.00 O ATOM 266 CB PHE A 22 -2.575 0.334 6.410 1.00 0.00 C ATOM 267 CG PHE A 22 -1.904 -0.995 6.613 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.520 -1.405 7.879 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.657 -1.833 5.537 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.903 -2.627 8.070 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.041 -3.056 5.722 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.662 -3.453 6.989 1.00 0.00 C ATOM 0 H PHE A 22 -4.740 -0.151 4.680 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.299 -0.136 7.604 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.369 0.686 5.399 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.139 1.061 7.096 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.705 -0.762 8.727 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.949 -1.527 4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.610 -2.936 9.063 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.856 -3.701 4.876 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.178 -4.407 7.135 1.00 0.00 H new ATOM 282 N ARG A 23 -4.878 2.287 7.755 1.00 0.00 N ATOM 283 CA ARG A 23 -5.422 3.636 7.852 1.00 0.00 C ATOM 284 C ARG A 23 -4.638 4.603 6.968 1.00 0.00 C ATOM 285 O ARG A 23 -5.147 5.086 5.956 1.00 0.00 O ATOM 286 CB ARG A 23 -5.392 4.118 9.304 1.00 0.00 C ATOM 287 CG ARG A 23 -6.432 5.183 9.613 1.00 0.00 C ATOM 288 CD ARG A 23 -7.784 4.564 9.933 1.00 0.00 C ATOM 289 NE ARG A 23 -8.882 5.498 9.698 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.386 5.753 8.496 1.00 0.00 C ATOM 291 NH1 ARG A 23 -8.893 5.147 7.425 1.00 0.00 N ATOM 292 NH2 ARG A 23 -10.385 6.616 8.363 1.00 0.00 N ATOM 0 H ARG A 23 -4.687 1.844 8.654 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.455 3.610 7.506 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.550 3.265 9.964 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.401 4.514 9.526 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.097 5.786 10.457 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.531 5.855 8.761 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.929 3.673 9.322 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.798 4.242 10.974 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.284 5.981 10.501 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.125 4.483 7.523 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.282 5.345 6.503 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.767 7.085 9.185 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.771 6.811 7.439 1.00 0.00 H new ATOM 306 N HIS A 24 -3.399 4.881 7.359 1.00 0.00 N ATOM 307 CA HIS A 24 -2.545 5.790 6.602 1.00 0.00 C ATOM 308 C HIS A 24 -1.388 5.036 5.954 1.00 0.00 C ATOM 309 O HIS A 24 -0.829 4.112 6.544 1.00 0.00 O ATOM 310 CB HIS A 24 -2.004 6.893 7.513 1.00 0.00 C ATOM 311 CG HIS A 24 -1.607 6.405 8.872 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.299 6.156 9.230 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.355 6.122 9.965 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.259 5.740 10.483 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.494 5.711 10.952 1.00 0.00 N ATOM 0 H HIS A 24 -2.964 4.491 8.195 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.147 6.243 5.814 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.141 7.356 7.036 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.763 7.668 7.621 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.429 6.204 10.045 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.632 5.470 11.031 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.764 5.429 11.894 1.00 0.00 H new ATOM 323 N SER A 25 -1.035 5.436 4.737 1.00 0.00 N ATOM 324 CA SER A 25 0.053 4.795 4.007 1.00 0.00 C ATOM 325 C SER A 25 1.156 4.345 4.960 1.00 0.00 C ATOM 326 O SER A 25 1.551 3.179 4.964 1.00 0.00 O ATOM 327 CB SER A 25 0.626 5.752 2.960 1.00 0.00 C ATOM 328 OG SER A 25 1.021 6.977 3.551 1.00 0.00 O ATOM 0 H SER A 25 -1.486 6.201 4.235 1.00 0.00 H new ATOM 0 HA SER A 25 -0.349 3.916 3.504 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.482 5.289 2.469 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.120 5.941 2.188 1.00 0.00 H new ATOM 0 HG SER A 25 1.385 7.570 2.861 1.00 0.00 H new ATOM 334 N SER A 26 1.649 5.279 5.767 1.00 0.00 N ATOM 335 CA SER A 26 2.709 4.981 6.722 1.00 0.00 C ATOM 336 C SER A 26 2.563 3.565 7.272 1.00 0.00 C ATOM 337 O SER A 26 3.426 2.712 7.060 1.00 0.00 O ATOM 338 CB SER A 26 2.688 5.991 7.871 1.00 0.00 C ATOM 339 OG SER A 26 2.550 7.315 7.384 1.00 0.00 O ATOM 0 H SER A 26 1.331 6.248 5.778 1.00 0.00 H new ATOM 0 HA SER A 26 3.664 5.053 6.201 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.864 5.761 8.547 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.608 5.907 8.450 1.00 0.00 H new ATOM 0 HG SER A 26 2.538 7.941 8.138 1.00 0.00 H new ATOM 345 N LEU A 27 1.465 3.322 7.979 1.00 0.00 N ATOM 346 CA LEU A 27 1.204 2.010 8.560 1.00 0.00 C ATOM 347 C LEU A 27 1.546 0.899 7.573 1.00 0.00 C ATOM 348 O LEU A 27 2.248 -0.054 7.913 1.00 0.00 O ATOM 349 CB LEU A 27 -0.263 1.900 8.981 1.00 0.00 C ATOM 350 CG LEU A 27 -0.595 2.390 10.391 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.101 2.496 10.578 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.010 1.463 11.435 1.00 0.00 C ATOM 0 H LEU A 27 0.741 4.016 8.164 1.00 0.00 H new ATOM 0 HA LEU A 27 1.838 1.897 9.439 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.867 2.464 8.270 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.566 0.856 8.900 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.162 3.382 10.521 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.319 2.846 11.587 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.509 3.201 9.854 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.556 1.517 10.428 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.237 1.828 12.432 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.392 0.458 11.306 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.093 1.438 11.316 1.00 0.00 H new ATOM 364 N LEU A 28 1.049 1.030 6.348 1.00 0.00 N ATOM 365 CA LEU A 28 1.304 0.038 5.309 1.00 0.00 C ATOM 366 C LEU A 28 2.785 -0.002 4.946 1.00 0.00 C ATOM 367 O LEU A 28 3.341 -1.069 4.683 1.00 0.00 O ATOM 368 CB LEU A 28 0.470 0.348 4.065 1.00 0.00 C ATOM 369 CG LEU A 28 0.913 -0.337 2.772 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.702 -1.840 2.864 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.162 0.237 1.579 1.00 0.00 C ATOM 0 H LEU A 28 0.467 1.813 6.050 1.00 0.00 H new ATOM 0 HA LEU A 28 1.018 -0.940 5.696 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.564 0.067 4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.481 1.426 3.904 1.00 0.00 H new ATOM 0 HG LEU A 28 1.977 -0.148 2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.023 -2.310 1.934 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.286 -2.239 3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.355 -2.050 3.030 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.490 -0.263 0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.908 0.080 1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.365 1.305 1.501 1.00 0.00 H new ATOM 383 N ILE A 29 3.417 1.166 4.935 1.00 0.00 N ATOM 384 CA ILE A 29 4.834 1.264 4.607 1.00 0.00 C ATOM 385 C ILE A 29 5.674 0.392 5.534 1.00 0.00 C ATOM 386 O ILE A 29 6.626 -0.255 5.099 1.00 0.00 O ATOM 387 CB ILE A 29 5.334 2.718 4.697 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.541 3.613 3.742 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.821 2.788 4.385 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.876 5.082 3.872 1.00 0.00 C ATOM 0 H ILE A 29 2.971 2.058 5.149 1.00 0.00 H new ATOM 0 HA ILE A 29 4.945 0.913 3.581 1.00 0.00 H new ATOM 0 HB ILE A 29 5.179 3.077 5.715 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.731 3.295 2.717 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.476 3.474 3.927 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.159 3.822 4.453 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.372 2.179 5.101 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.999 2.414 3.377 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.277 5.656 3.165 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.659 5.416 4.887 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.934 5.234 3.658 1.00 0.00 H new ATOM 402 N GLU A 30 5.313 0.378 6.813 1.00 0.00 N ATOM 403 CA GLU A 30 6.034 -0.416 7.801 1.00 0.00 C ATOM 404 C GLU A 30 5.712 -1.900 7.646 1.00 0.00 C ATOM 405 O GLU A 30 6.569 -2.758 7.857 1.00 0.00 O ATOM 406 CB GLU A 30 5.683 0.048 9.216 1.00 0.00 C ATOM 407 CG GLU A 30 6.135 1.466 9.521 1.00 0.00 C ATOM 408 CD GLU A 30 7.549 1.523 10.066 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.360 0.646 9.701 1.00 0.00 O ATOM 410 OE2 GLU A 30 7.845 2.444 10.856 1.00 0.00 O ATOM 0 H GLU A 30 4.526 0.907 7.189 1.00 0.00 H new ATOM 0 HA GLU A 30 7.102 -0.274 7.634 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.604 -0.018 9.354 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.138 -0.632 9.936 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.075 2.066 8.613 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.453 1.913 10.244 1.00 0.00 H new ATOM 417 N HIS A 31 4.469 -2.194 7.277 1.00 0.00 N ATOM 418 CA HIS A 31 4.032 -3.573 7.094 1.00 0.00 C ATOM 419 C HIS A 31 4.716 -4.204 5.885 1.00 0.00 C ATOM 420 O HIS A 31 5.250 -5.309 5.969 1.00 0.00 O ATOM 421 CB HIS A 31 2.514 -3.632 6.923 1.00 0.00 C ATOM 422 CG HIS A 31 2.041 -4.843 6.181 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.585 -5.982 6.811 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.952 -5.089 4.853 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.238 -6.876 5.903 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.451 -6.359 4.707 1.00 0.00 N ATOM 0 H HIS A 31 3.747 -1.496 7.099 1.00 0.00 H new ATOM 0 HA HIS A 31 4.312 -4.137 7.984 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.045 -3.613 7.907 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.181 -2.739 6.394 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.224 -4.412 4.057 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.847 -7.862 6.105 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.272 -6.827 3.819 1.00 0.00 H new ATOM 434 N GLN A 32 4.696 -3.493 4.762 1.00 0.00 N ATOM 435 CA GLN A 32 5.313 -3.984 3.536 1.00 0.00 C ATOM 436 C GLN A 32 6.726 -4.492 3.803 1.00 0.00 C ATOM 437 O GLN A 32 7.113 -5.559 3.328 1.00 0.00 O ATOM 438 CB GLN A 32 5.347 -2.879 2.479 1.00 0.00 C ATOM 439 CG GLN A 32 3.970 -2.480 1.971 1.00 0.00 C ATOM 440 CD GLN A 32 4.015 -1.283 1.042 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.597 -0.249 1.371 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.400 -1.418 -0.127 1.00 0.00 N ATOM 0 H GLN A 32 4.259 -2.575 4.676 1.00 0.00 H new ATOM 0 HA GLN A 32 4.712 -4.814 3.164 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.839 -2.001 2.899 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.953 -3.212 1.637 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.521 -3.324 1.448 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.326 -2.252 2.820 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.930 -2.293 -0.358 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.398 -0.646 -0.794 1.00 0.00 H new ATOM 451 N ALA A 33 7.492 -3.719 4.566 1.00 0.00 N ATOM 452 CA ALA A 33 8.862 -4.092 4.898 1.00 0.00 C ATOM 453 C ALA A 33 8.954 -5.566 5.276 1.00 0.00 C ATOM 454 O ALA A 33 9.871 -6.271 4.851 1.00 0.00 O ATOM 455 CB ALA A 33 9.386 -3.221 6.030 1.00 0.00 C ATOM 0 H ALA A 33 7.188 -2.831 4.966 1.00 0.00 H new ATOM 0 HA ALA A 33 9.480 -3.932 4.015 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.410 -3.510 6.268 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.366 -2.175 5.723 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.758 -3.353 6.911 1.00 0.00 H new ATOM 461 N LEU A 34 8.000 -6.027 6.077 1.00 0.00 N ATOM 462 CA LEU A 34 7.973 -7.419 6.513 1.00 0.00 C ATOM 463 C LEU A 34 8.086 -8.365 5.323 1.00 0.00 C ATOM 464 O LEU A 34 8.792 -9.373 5.382 1.00 0.00 O ATOM 465 CB LEU A 34 6.685 -7.707 7.287 1.00 0.00 C ATOM 466 CG LEU A 34 5.460 -8.059 6.444 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.500 -9.522 6.029 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.180 -7.755 7.209 1.00 0.00 C ATOM 0 H LEU A 34 7.235 -5.457 6.438 1.00 0.00 H new ATOM 0 HA LEU A 34 8.828 -7.585 7.168 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.875 -8.530 7.976 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.445 -6.833 7.892 1.00 0.00 H new ATOM 0 HG LEU A 34 5.475 -7.446 5.543 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.620 -9.754 5.430 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.399 -9.709 5.442 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.510 -10.152 6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.318 -8.012 6.593 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.157 -8.341 8.128 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.147 -6.694 7.455 1.00 0.00 H new ATOM 480 N HIS A 35 7.389 -8.033 4.241 1.00 0.00 N ATOM 481 CA HIS A 35 7.414 -8.852 3.034 1.00 0.00 C ATOM 482 C HIS A 35 8.821 -8.913 2.448 1.00 0.00 C ATOM 483 O HIS A 35 9.356 -9.995 2.204 1.00 0.00 O ATOM 484 CB HIS A 35 6.440 -8.296 1.995 1.00 0.00 C ATOM 485 CG HIS A 35 5.001 -8.538 2.332 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.506 -9.781 2.667 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.949 -7.689 2.386 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.211 -9.685 2.911 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.848 -8.426 2.749 1.00 0.00 N ATOM 0 H HIS A 35 6.800 -7.203 4.175 1.00 0.00 H new ATOM 0 HA HIS A 35 7.108 -9.863 3.304 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.605 -7.223 1.892 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.658 -8.747 1.027 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.054 -10.640 2.718 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.971 -6.629 2.182 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.560 -10.499 3.195 1.00 0.00 H new