USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 180:sc= -4.99 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.434 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -157:sc= -0.0406 (180deg=-0.333) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.496 K(o=-5.2,f=-15!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.0892 X(o=-5.2,f=-5.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00689 USER MOD Single : A 27 HIS : no HD1:sc= -4.67! C(o=-4.7!,f=-5.3!) USER MOD Single : A 36 SER OG : rot -47:sc= 0.458 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 14.859 -1.789 0.117 1.00 0.00 N ATOM 100 CA ARG A 11 14.846 -0.462 -0.487 1.00 0.00 C ATOM 101 C ARG A 11 15.234 0.604 0.533 1.00 0.00 C ATOM 102 O ARG A 11 15.099 0.419 1.743 1.00 0.00 O ATOM 103 CB ARG A 11 13.463 -0.154 -1.063 1.00 0.00 C ATOM 104 CG ARG A 11 13.179 -0.861 -2.378 1.00 0.00 C ATOM 105 CD ARG A 11 14.155 -0.433 -3.463 1.00 0.00 C ATOM 106 NE ARG A 11 13.663 -0.755 -4.799 1.00 0.00 N ATOM 107 CZ ARG A 11 13.669 -1.982 -5.309 1.00 0.00 C ATOM 108 NH1 ARG A 11 14.139 -2.997 -4.597 1.00 0.00 N ATOM 109 NH2 ARG A 11 13.204 -2.195 -6.533 1.00 0.00 N ATOM 0 HA ARG A 11 15.578 -0.451 -1.294 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.704 -0.440 -0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.372 0.922 -1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.244 -1.939 -2.234 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.160 -0.643 -2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.330 0.640 -3.390 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.115 -0.924 -3.302 1.00 0.00 H new ATOM 0 HE ARG A 11 13.294 0.004 -5.373 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.497 -2.837 -3.655 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.142 -3.938 -4.991 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.841 -1.417 -7.083 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.209 -3.137 -6.924 1.00 0.00 H new ATOM 123 N PRO A 12 15.727 1.748 0.036 1.00 0.00 N ATOM 124 CA PRO A 12 16.145 2.866 0.887 1.00 0.00 C ATOM 125 C PRO A 12 14.962 3.555 1.560 1.00 0.00 C ATOM 126 O PRO A 12 15.096 4.121 2.645 1.00 0.00 O ATOM 127 CB PRO A 12 16.832 3.820 -0.093 1.00 0.00 C ATOM 128 CG PRO A 12 16.221 3.510 -1.416 1.00 0.00 C ATOM 129 CD PRO A 12 15.916 2.037 -1.396 1.00 0.00 C ATOM 0 HA PRO A 12 16.787 2.538 1.705 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.666 4.861 0.186 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.910 3.662 -0.108 1.00 0.00 H new ATOM 0 HG2 PRO A 12 15.314 4.094 -1.574 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.904 3.756 -2.229 1.00 0.00 H new ATOM 0 HD2 PRO A 12 15.022 1.804 -1.975 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.732 1.452 -1.820 1.00 0.00 H new ATOM 137 N PHE A 13 13.804 3.502 0.910 1.00 0.00 N ATOM 138 CA PHE A 13 12.598 4.122 1.446 1.00 0.00 C ATOM 139 C PHE A 13 11.545 3.067 1.774 1.00 0.00 C ATOM 140 O PHE A 13 11.616 1.933 1.301 1.00 0.00 O ATOM 141 CB PHE A 13 12.030 5.131 0.446 1.00 0.00 C ATOM 142 CG PHE A 13 12.841 6.392 0.341 1.00 0.00 C ATOM 143 CD1 PHE A 13 14.184 6.341 0.006 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.259 7.627 0.578 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.932 7.499 -0.092 1.00 0.00 C ATOM 146 CE2 PHE A 13 13.002 8.788 0.481 1.00 0.00 C ATOM 147 CZ PHE A 13 14.341 8.724 0.147 1.00 0.00 C ATOM 0 H PHE A 13 13.675 3.036 0.012 1.00 0.00 H new ATOM 0 HA PHE A 13 12.865 4.643 2.365 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.971 4.663 -0.537 1.00 0.00 H new ATOM 0 HB3 PHE A 13 11.012 5.387 0.738 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.652 5.386 -0.181 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.213 7.683 0.841 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.978 7.446 -0.355 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.536 9.745 0.666 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.924 9.630 0.073 1.00 0.00 H new ATOM 157 N LYS A 14 10.568 3.450 2.590 1.00 0.00 N ATOM 158 CA LYS A 14 9.499 2.539 2.983 1.00 0.00 C ATOM 159 C LYS A 14 8.228 3.310 3.326 1.00 0.00 C ATOM 160 O LYS A 14 8.283 4.475 3.720 1.00 0.00 O ATOM 161 CB LYS A 14 9.936 1.695 4.182 1.00 0.00 C ATOM 162 CG LYS A 14 8.981 0.559 4.506 1.00 0.00 C ATOM 163 CD LYS A 14 9.106 0.121 5.956 1.00 0.00 C ATOM 164 CE LYS A 14 7.866 -0.625 6.422 1.00 0.00 C ATOM 165 NZ LYS A 14 8.037 -1.185 7.791 1.00 0.00 N ATOM 0 H LYS A 14 10.495 4.385 2.992 1.00 0.00 H new ATOM 0 HA LYS A 14 9.288 1.880 2.141 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.925 1.282 3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.029 2.340 5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.957 0.876 4.308 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.185 -0.287 3.850 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.981 -0.519 6.070 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.266 0.994 6.588 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.010 0.050 6.410 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.645 -1.433 5.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.170 -1.686 8.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.838 -1.849 7.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.223 -0.412 8.462 1.00 0.00 H new ATOM 179 N CYS A 15 7.084 2.651 3.175 1.00 0.00 N ATOM 180 CA CYS A 15 5.798 3.272 3.470 1.00 0.00 C ATOM 181 C CYS A 15 5.355 2.956 4.895 1.00 0.00 C ATOM 182 O CYS A 15 5.272 1.792 5.286 1.00 0.00 O ATOM 183 CB CYS A 15 4.738 2.795 2.476 1.00 0.00 C ATOM 184 SG CYS A 15 3.046 3.344 2.873 1.00 0.00 S ATOM 0 H CYS A 15 7.021 1.686 2.850 1.00 0.00 H new ATOM 0 HA CYS A 15 5.914 4.352 3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.001 3.154 1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.755 1.706 2.437 1.00 0.00 H new ATOM 0 HG CYS A 15 2.221 2.893 1.975 1.00 0.00 H new ATOM 189 N ASN A 16 5.071 4.000 5.667 1.00 0.00 N ATOM 190 CA ASN A 16 4.636 3.834 7.049 1.00 0.00 C ATOM 191 C ASN A 16 3.133 3.582 7.120 1.00 0.00 C ATOM 192 O ASN A 16 2.487 3.902 8.117 1.00 0.00 O ATOM 193 CB ASN A 16 4.996 5.073 7.871 1.00 0.00 C ATOM 194 CG ASN A 16 6.370 4.968 8.505 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.500 4.601 9.673 1.00 0.00 O ATOM 196 ND2 ASN A 16 7.403 5.290 7.736 1.00 0.00 N ATOM 0 H ASN A 16 5.134 4.970 5.359 1.00 0.00 H new ATOM 0 HA ASN A 16 5.151 2.968 7.464 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.961 5.954 7.230 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.249 5.217 8.651 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.351 5.238 8.108 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.248 5.589 6.773 1.00 0.00 H new ATOM 203 N GLU A 17 2.585 3.005 6.055 1.00 0.00 N ATOM 204 CA GLU A 17 1.158 2.710 5.997 1.00 0.00 C ATOM 205 C GLU A 17 0.918 1.212 5.833 1.00 0.00 C ATOM 206 O GLU A 17 0.237 0.587 6.646 1.00 0.00 O ATOM 207 CB GLU A 17 0.503 3.472 4.843 1.00 0.00 C ATOM 208 CG GLU A 17 1.000 4.900 4.698 1.00 0.00 C ATOM 209 CD GLU A 17 0.395 5.835 5.727 1.00 0.00 C ATOM 210 OE1 GLU A 17 0.506 5.538 6.935 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.188 6.864 5.325 1.00 0.00 O ATOM 0 H GLU A 17 3.107 2.733 5.222 1.00 0.00 H new ATOM 0 HA GLU A 17 0.709 3.032 6.936 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.688 2.935 3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.576 3.485 4.994 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.086 4.914 4.793 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.763 5.264 3.698 1.00 0.00 H new ATOM 218 N CYS A 18 1.484 0.641 4.774 1.00 0.00 N ATOM 219 CA CYS A 18 1.332 -0.783 4.500 1.00 0.00 C ATOM 220 C CYS A 18 2.666 -1.510 4.644 1.00 0.00 C ATOM 221 O CYS A 18 2.739 -2.585 5.237 1.00 0.00 O ATOM 222 CB CYS A 18 0.772 -0.996 3.093 1.00 0.00 C ATOM 223 SG CYS A 18 1.808 -0.299 1.767 1.00 0.00 S ATOM 0 H CYS A 18 2.052 1.143 4.092 1.00 0.00 H new ATOM 0 HA CYS A 18 0.633 -1.195 5.228 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.650 -2.065 2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.220 -0.549 3.037 1.00 0.00 H new ATOM 0 HG CYS A 18 1.252 -0.531 0.615 1.00 0.00 H new ATOM 228 N GLY A 19 3.721 -0.913 4.096 1.00 0.00 N ATOM 229 CA GLY A 19 5.038 -1.517 4.174 1.00 0.00 C ATOM 230 C GLY A 19 5.725 -1.587 2.825 1.00 0.00 C ATOM 231 O GLY A 19 6.643 -2.382 2.627 1.00 0.00 O ATOM 0 H GLY A 19 3.687 -0.022 3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.657 -0.943 4.864 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.949 -2.522 4.586 1.00 0.00 H new ATOM 235 N LYS A 20 5.278 -0.752 1.892 1.00 0.00 N ATOM 236 CA LYS A 20 5.855 -0.722 0.553 1.00 0.00 C ATOM 237 C LYS A 20 7.246 -0.096 0.574 1.00 0.00 C ATOM 238 O LYS A 20 7.592 0.640 1.497 1.00 0.00 O ATOM 239 CB LYS A 20 4.946 0.061 -0.398 1.00 0.00 C ATOM 240 CG LYS A 20 5.227 -0.209 -1.866 1.00 0.00 C ATOM 241 CD LYS A 20 5.136 -1.691 -2.188 1.00 0.00 C ATOM 242 CE LYS A 20 4.777 -1.924 -3.648 1.00 0.00 C ATOM 243 NZ LYS A 20 3.380 -1.504 -3.949 1.00 0.00 N ATOM 0 H LYS A 20 4.518 -0.087 2.039 1.00 0.00 H new ATOM 0 HA LYS A 20 5.943 -1.749 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.907 -0.190 -0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.063 1.127 -0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.515 0.342 -2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.221 0.159 -2.121 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.089 -2.172 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.386 -2.158 -1.549 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.468 -1.371 -4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.898 -2.980 -3.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.040 -2.009 -4.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.767 -1.730 -3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.356 -0.479 -4.126 1.00 0.00 H new ATOM 257 N GLY A 21 8.039 -0.393 -0.451 1.00 0.00 N ATOM 258 CA GLY A 21 9.382 0.150 -0.531 1.00 0.00 C ATOM 259 C GLY A 21 9.751 0.581 -1.937 1.00 0.00 C ATOM 260 O GLY A 21 9.407 -0.090 -2.910 1.00 0.00 O ATOM 0 H GLY A 21 7.775 -1.000 -1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.466 1.004 0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.094 -0.599 -0.185 1.00 0.00 H new ATOM 264 N PHE A 22 10.452 1.705 -2.045 1.00 0.00 N ATOM 265 CA PHE A 22 10.865 2.226 -3.343 1.00 0.00 C ATOM 266 C PHE A 22 12.305 2.728 -3.294 1.00 0.00 C ATOM 267 O PHE A 22 12.879 2.897 -2.219 1.00 0.00 O ATOM 268 CB PHE A 22 9.933 3.358 -3.782 1.00 0.00 C ATOM 269 CG PHE A 22 8.483 2.967 -3.804 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.778 2.804 -2.622 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.826 2.762 -5.006 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.444 2.443 -2.640 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.491 2.401 -5.030 1.00 0.00 C ATOM 274 CZ PHE A 22 5.800 2.242 -3.845 1.00 0.00 C ATOM 0 H PHE A 22 10.746 2.272 -1.250 1.00 0.00 H new ATOM 0 HA PHE A 22 10.806 1.414 -4.068 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.062 4.206 -3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.226 3.693 -4.777 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.276 2.961 -1.677 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.362 2.885 -5.935 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.906 2.318 -1.712 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.990 2.244 -5.974 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.757 1.961 -3.861 1.00 0.00 H new ATOM 284 N GLY A 23 12.884 2.964 -4.468 1.00 0.00 N ATOM 285 CA GLY A 23 14.252 3.443 -4.538 1.00 0.00 C ATOM 286 C GLY A 23 14.346 4.950 -4.403 1.00 0.00 C ATOM 287 O GLY A 23 15.152 5.461 -3.626 1.00 0.00 O ATOM 0 H GLY A 23 12.430 2.832 -5.372 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.839 2.973 -3.749 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.692 3.138 -5.487 1.00 0.00 H new ATOM 291 N ARG A 24 13.521 5.663 -5.163 1.00 0.00 N ATOM 292 CA ARG A 24 13.517 7.120 -5.128 1.00 0.00 C ATOM 293 C ARG A 24 12.421 7.638 -4.202 1.00 0.00 C ATOM 294 O ARG A 24 11.380 7.001 -4.038 1.00 0.00 O ATOM 295 CB ARG A 24 13.320 7.685 -6.536 1.00 0.00 C ATOM 296 CG ARG A 24 14.238 7.064 -7.575 1.00 0.00 C ATOM 297 CD ARG A 24 15.581 7.776 -7.629 1.00 0.00 C ATOM 298 NE ARG A 24 16.523 7.242 -6.650 1.00 0.00 N ATOM 299 CZ ARG A 24 17.655 7.850 -6.311 1.00 0.00 C ATOM 300 NH1 ARG A 24 17.983 9.007 -6.870 1.00 0.00 N ATOM 301 NH2 ARG A 24 18.461 7.301 -5.412 1.00 0.00 N ATOM 0 H ARG A 24 12.847 5.255 -5.810 1.00 0.00 H new ATOM 0 HA ARG A 24 14.481 7.452 -4.743 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.285 7.530 -6.839 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.487 8.762 -6.513 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.393 6.010 -7.342 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.762 7.107 -8.555 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.003 7.678 -8.629 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.434 8.841 -7.448 1.00 0.00 H new ATOM 0 HE ARG A 24 16.300 6.353 -6.202 1.00 0.00 H new ATOM 0 HH11 ARG A 24 17.366 9.432 -7.562 1.00 0.00 H new ATOM 0 HH12 ARG A 24 18.852 9.472 -6.608 1.00 0.00 H new ATOM 0 HH21 ARG A 24 18.212 6.411 -4.980 1.00 0.00 H new ATOM 0 HH22 ARG A 24 19.330 7.769 -5.153 1.00 0.00 H new ATOM 315 N ARG A 25 12.662 8.797 -3.598 1.00 0.00 N ATOM 316 CA ARG A 25 11.696 9.400 -2.687 1.00 0.00 C ATOM 317 C ARG A 25 10.370 9.660 -3.396 1.00 0.00 C ATOM 318 O ARG A 25 9.328 9.143 -2.993 1.00 0.00 O ATOM 319 CB ARG A 25 12.248 10.708 -2.118 1.00 0.00 C ATOM 320 CG ARG A 25 11.174 11.738 -1.806 1.00 0.00 C ATOM 321 CD ARG A 25 10.117 11.173 -0.869 1.00 0.00 C ATOM 322 NE ARG A 25 9.527 12.207 -0.023 1.00 0.00 N ATOM 323 CZ ARG A 25 10.078 12.634 1.108 1.00 0.00 C ATOM 324 NH1 ARG A 25 11.226 12.118 1.526 1.00 0.00 N ATOM 325 NH2 ARG A 25 9.481 13.578 1.823 1.00 0.00 N ATOM 0 H ARG A 25 13.518 9.337 -3.723 1.00 0.00 H new ATOM 0 HA ARG A 25 11.520 8.702 -1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.807 10.491 -1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.953 11.135 -2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.632 12.617 -1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.703 12.066 -2.732 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.333 10.693 -1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.564 10.402 -0.241 1.00 0.00 H new ATOM 0 HE ARG A 25 8.644 12.624 -0.316 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.688 11.392 0.979 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.647 12.448 2.395 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.598 13.977 1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.905 13.905 2.691 1.00 0.00 H new ATOM 339 N SER A 26 10.417 10.466 -4.452 1.00 0.00 N ATOM 340 CA SER A 26 9.219 10.798 -5.214 1.00 0.00 C ATOM 341 C SER A 26 8.484 9.534 -5.649 1.00 0.00 C ATOM 342 O SER A 26 7.254 9.508 -5.712 1.00 0.00 O ATOM 343 CB SER A 26 9.585 11.636 -6.441 1.00 0.00 C ATOM 344 OG SER A 26 9.926 10.809 -7.540 1.00 0.00 O ATOM 0 H SER A 26 11.272 10.901 -4.799 1.00 0.00 H new ATOM 0 HA SER A 26 8.558 11.378 -4.570 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.746 12.277 -6.711 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.422 12.291 -6.201 1.00 0.00 H new ATOM 0 HG SER A 26 10.154 11.368 -8.312 1.00 0.00 H new ATOM 350 N HIS A 27 9.246 8.487 -5.948 1.00 0.00 N ATOM 351 CA HIS A 27 8.667 7.218 -6.377 1.00 0.00 C ATOM 352 C HIS A 27 7.742 6.653 -5.303 1.00 0.00 C ATOM 353 O HIS A 27 6.720 6.039 -5.610 1.00 0.00 O ATOM 354 CB HIS A 27 9.773 6.212 -6.696 1.00 0.00 C ATOM 355 CG HIS A 27 10.410 6.426 -8.034 1.00 0.00 C ATOM 356 ND1 HIS A 27 11.582 5.809 -8.417 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.032 7.195 -9.082 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.898 6.190 -9.642 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.972 7.031 -10.068 1.00 0.00 N ATOM 0 H HIS A 27 10.265 8.492 -5.901 1.00 0.00 H new ATOM 0 HA HIS A 27 8.080 7.399 -7.278 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.540 6.271 -5.924 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.359 5.205 -6.657 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.154 7.821 -9.133 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.765 5.869 -10.200 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.958 7.485 -10.981 1.00 0.00 H new ATOM 367 N LEU A 28 8.108 6.862 -4.043 1.00 0.00 N ATOM 368 CA LEU A 28 7.312 6.373 -2.924 1.00 0.00 C ATOM 369 C LEU A 28 6.216 7.369 -2.558 1.00 0.00 C ATOM 370 O LEU A 28 5.063 6.990 -2.354 1.00 0.00 O ATOM 371 CB LEU A 28 8.207 6.114 -1.710 1.00 0.00 C ATOM 372 CG LEU A 28 7.509 6.111 -0.350 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.589 4.906 -0.224 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.534 6.122 0.775 1.00 0.00 C ATOM 0 H LEU A 28 8.951 7.367 -3.771 1.00 0.00 H new ATOM 0 HA LEU A 28 6.841 5.438 -3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.699 5.151 -1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.990 6.872 -1.693 1.00 0.00 H new ATOM 0 HG LEU A 28 6.903 7.014 -0.272 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.101 4.921 0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.833 4.942 -1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.173 3.991 -0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.020 6.120 1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.166 5.237 0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.151 7.017 0.696 1.00 0.00 H new ATOM 386 N ALA A 29 6.584 8.643 -2.479 1.00 0.00 N ATOM 387 CA ALA A 29 5.632 9.694 -2.142 1.00 0.00 C ATOM 388 C ALA A 29 4.289 9.456 -2.824 1.00 0.00 C ATOM 389 O ALA A 29 3.234 9.626 -2.215 1.00 0.00 O ATOM 390 CB ALA A 29 6.189 11.055 -2.530 1.00 0.00 C ATOM 0 H ALA A 29 7.535 8.973 -2.644 1.00 0.00 H new ATOM 0 HA ALA A 29 5.472 9.674 -1.064 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.467 11.830 -2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.121 11.233 -1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.379 11.078 -3.603 1.00 0.00 H new ATOM 396 N GLY A 30 4.336 9.063 -4.094 1.00 0.00 N ATOM 397 CA GLY A 30 3.116 8.810 -4.838 1.00 0.00 C ATOM 398 C GLY A 30 2.361 7.602 -4.319 1.00 0.00 C ATOM 399 O GLY A 30 1.130 7.571 -4.348 1.00 0.00 O ATOM 0 H GLY A 30 5.197 8.916 -4.620 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.472 9.688 -4.784 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.360 8.658 -5.889 1.00 0.00 H new ATOM 403 N HIS A 31 3.099 6.604 -3.844 1.00 0.00 N ATOM 404 CA HIS A 31 2.491 5.387 -3.317 1.00 0.00 C ATOM 405 C HIS A 31 1.562 5.705 -2.150 1.00 0.00 C ATOM 406 O HIS A 31 0.706 4.898 -1.786 1.00 0.00 O ATOM 407 CB HIS A 31 3.573 4.404 -2.870 1.00 0.00 C ATOM 408 CG HIS A 31 3.039 3.234 -2.102 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.526 2.107 -2.708 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.941 3.021 -0.769 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.135 1.251 -1.781 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.376 1.781 -0.596 1.00 0.00 N ATOM 0 H HIS A 31 4.118 6.614 -3.813 1.00 0.00 H new ATOM 0 HA HIS A 31 1.902 4.930 -4.113 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.106 4.039 -3.748 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.300 4.932 -2.253 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.249 3.699 0.013 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.693 0.282 -1.962 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.175 1.341 0.302 1.00 0.00 H new ATOM 420 N LEU A 32 1.736 6.886 -1.566 1.00 0.00 N ATOM 421 CA LEU A 32 0.913 7.311 -0.439 1.00 0.00 C ATOM 422 C LEU A 32 -0.295 8.110 -0.917 1.00 0.00 C ATOM 423 O LEU A 32 -1.361 8.068 -0.303 1.00 0.00 O ATOM 424 CB LEU A 32 1.742 8.152 0.534 1.00 0.00 C ATOM 425 CG LEU A 32 3.021 7.502 1.062 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.873 5.989 1.104 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.214 7.899 0.204 1.00 0.00 C ATOM 0 H LEU A 32 2.440 7.566 -1.854 1.00 0.00 H new ATOM 0 HA LEU A 32 0.555 6.419 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.010 9.085 0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.113 8.412 1.385 1.00 0.00 H new ATOM 0 HG LEU A 32 3.194 7.858 2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.793 5.544 1.482 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.044 5.723 1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.675 5.615 0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.116 7.427 0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.049 7.572 -0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.333 8.982 0.225 1.00 0.00 H new ATOM 439 N ARG A 33 -0.122 8.834 -2.018 1.00 0.00 N ATOM 440 CA ARG A 33 -1.198 9.641 -2.579 1.00 0.00 C ATOM 441 C ARG A 33 -2.484 8.827 -2.696 1.00 0.00 C ATOM 442 O ARG A 33 -3.584 9.358 -2.538 1.00 0.00 O ATOM 443 CB ARG A 33 -0.797 10.180 -3.954 1.00 0.00 C ATOM 444 CG ARG A 33 0.289 11.242 -3.898 1.00 0.00 C ATOM 445 CD ARG A 33 0.430 11.966 -5.227 1.00 0.00 C ATOM 446 NE ARG A 33 0.668 11.040 -6.332 1.00 0.00 N ATOM 447 CZ ARG A 33 0.372 11.315 -7.598 1.00 0.00 C ATOM 448 NH1 ARG A 33 -0.168 12.483 -7.917 1.00 0.00 N ATOM 449 NH2 ARG A 33 0.619 10.421 -8.547 1.00 0.00 N ATOM 0 H ARG A 33 0.754 8.878 -2.539 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.378 10.479 -1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.452 9.352 -4.573 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.677 10.598 -4.442 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.055 11.962 -3.114 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.239 10.778 -3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.475 12.541 -5.424 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.253 12.678 -5.167 1.00 0.00 H new ATOM 0 HE ARG A 33 1.084 10.133 -6.120 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.357 13.173 -7.190 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.394 12.692 -8.889 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.036 9.522 -8.305 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.392 10.633 -9.519 1.00 0.00 H new ATOM 463 N LEU A 34 -2.337 7.536 -2.975 1.00 0.00 N ATOM 464 CA LEU A 34 -3.486 6.649 -3.114 1.00 0.00 C ATOM 465 C LEU A 34 -4.079 6.308 -1.750 1.00 0.00 C ATOM 466 O LEU A 34 -5.291 6.136 -1.614 1.00 0.00 O ATOM 467 CB LEU A 34 -3.079 5.365 -3.840 1.00 0.00 C ATOM 468 CG LEU A 34 -1.902 4.597 -3.237 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.367 3.736 -2.073 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.224 3.743 -4.298 1.00 0.00 C ATOM 0 H LEU A 34 -1.434 7.081 -3.109 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.245 7.167 -3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.942 4.700 -3.872 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.832 5.617 -4.871 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.176 5.318 -2.861 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.516 3.197 -1.657 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.806 4.371 -1.304 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.112 3.022 -2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.389 3.203 -3.852 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.941 3.030 -4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.856 4.383 -5.100 1.00 0.00 H new ATOM 482 N HIS A 35 -3.218 6.216 -0.742 1.00 0.00 N ATOM 483 CA HIS A 35 -3.657 5.899 0.612 1.00 0.00 C ATOM 484 C HIS A 35 -4.642 6.947 1.122 1.00 0.00 C ATOM 485 O HIS A 35 -5.549 6.636 1.894 1.00 0.00 O ATOM 486 CB HIS A 35 -2.455 5.812 1.553 1.00 0.00 C ATOM 487 CG HIS A 35 -1.869 4.437 1.649 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.546 3.366 2.193 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.662 3.960 1.264 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.780 2.291 2.141 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.631 2.624 1.581 1.00 0.00 N ATOM 0 H HIS A 35 -2.212 6.356 -0.837 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.161 4.933 0.588 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.685 6.503 1.211 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.758 6.139 2.548 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.130 4.525 0.795 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.048 1.307 2.496 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.152 1.992 1.412 1.00 0.00 H new ATOM 499 N SER A 36 -4.457 8.189 0.687 1.00 0.00 N ATOM 500 CA SER A 36 -5.326 9.283 1.103 1.00 0.00 C ATOM 501 C SER A 36 -6.578 9.343 0.234 1.00 0.00 C ATOM 502 O SER A 36 -7.042 10.423 -0.133 1.00 0.00 O ATOM 503 CB SER A 36 -4.576 10.615 1.030 1.00 0.00 C ATOM 504 OG SER A 36 -4.461 11.062 -0.310 1.00 0.00 O ATOM 0 H SER A 36 -3.712 8.463 0.046 1.00 0.00 H new ATOM 0 HA SER A 36 -5.629 9.101 2.134 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.100 11.364 1.623 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.583 10.501 1.465 1.00 0.00 H new ATOM 0 HG SER A 36 -4.167 10.320 -0.878 1.00 0.00 H new