USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 -20:sc= -2.95 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.0745 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.91 X(o=-9.3,f=-9.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.54! C(o=-9.3!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -52:sc= 0.28 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0603 X(o=-0.06,f=-0.048) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0639 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0556 K(o=-0.056,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.527 -3.183 4.321 1.00 0.00 N ATOM 144 CA TYR A 13 -5.260 -2.685 3.799 1.00 0.00 C ATOM 145 C TYR A 13 -4.166 -2.761 4.860 1.00 0.00 C ATOM 146 O TYR A 13 -4.375 -2.377 6.011 1.00 0.00 O ATOM 147 CB TYR A 13 -5.416 -1.242 3.315 1.00 0.00 C ATOM 148 CG TYR A 13 -6.684 -1.002 2.528 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.718 -1.195 1.152 1.00 0.00 C ATOM 150 CD2 TYR A 13 -7.848 -0.581 3.159 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.875 -0.976 0.429 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.009 -0.361 2.444 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.017 -0.559 1.079 1.00 0.00 C ATOM 154 OH TYR A 13 -10.172 -0.340 0.363 1.00 0.00 O ATOM 0 HA TYR A 13 -4.970 -3.315 2.958 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.401 -0.575 4.177 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.558 -0.981 2.695 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.825 -1.522 0.639 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.845 -0.423 4.227 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.885 -1.131 -0.640 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.906 -0.036 2.951 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.884 -0.051 0.971 1.00 0.00 H new ATOM 164 N GLU A 14 -2.999 -3.260 4.463 1.00 0.00 N ATOM 165 CA GLU A 14 -1.872 -3.387 5.380 1.00 0.00 C ATOM 166 C GLU A 14 -0.756 -2.416 5.007 1.00 0.00 C ATOM 167 O GLU A 14 -0.644 -1.993 3.856 1.00 0.00 O ATOM 168 CB GLU A 14 -1.339 -4.821 5.372 1.00 0.00 C ATOM 169 CG GLU A 14 -2.428 -5.875 5.482 1.00 0.00 C ATOM 170 CD GLU A 14 -2.955 -6.313 4.130 1.00 0.00 C ATOM 171 OE1 GLU A 14 -3.541 -5.468 3.420 1.00 0.00 O ATOM 172 OE2 GLU A 14 -2.783 -7.500 3.781 1.00 0.00 O ATOM 0 H GLU A 14 -2.810 -3.582 3.514 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.223 -3.143 6.383 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.777 -4.986 4.453 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.640 -4.945 6.199 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.036 -6.742 6.013 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.251 -5.481 6.078 1.00 0.00 H new ATOM 179 N CYS A 15 0.069 -2.066 5.989 1.00 0.00 N ATOM 180 CA CYS A 15 1.176 -1.144 5.767 1.00 0.00 C ATOM 181 C CYS A 15 2.375 -1.870 5.163 1.00 0.00 C ATOM 182 O CYS A 15 2.947 -2.767 5.783 1.00 0.00 O ATOM 183 CB CYS A 15 1.581 -0.474 7.081 1.00 0.00 C ATOM 184 SG CYS A 15 2.865 0.805 6.898 1.00 0.00 S ATOM 0 H CYS A 15 -0.009 -2.408 6.947 1.00 0.00 H new ATOM 0 HA CYS A 15 0.844 -0.379 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.698 -0.025 7.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.940 -1.238 7.771 1.00 0.00 H new ATOM 0 HG CYS A 15 3.498 0.627 5.776 1.00 0.00 H new ATOM 189 N SER A 16 2.750 -1.475 3.951 1.00 0.00 N ATOM 190 CA SER A 16 3.878 -2.090 3.261 1.00 0.00 C ATOM 191 C SER A 16 5.198 -1.488 3.735 1.00 0.00 C ATOM 192 O SER A 16 6.110 -1.263 2.940 1.00 0.00 O ATOM 193 CB SER A 16 3.737 -1.912 1.748 1.00 0.00 C ATOM 194 OG SER A 16 4.667 -2.723 1.051 1.00 0.00 O ATOM 0 H SER A 16 2.289 -0.732 3.426 1.00 0.00 H new ATOM 0 HA SER A 16 3.879 -3.155 3.495 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.723 -2.170 1.441 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.893 -0.866 1.485 1.00 0.00 H new ATOM 0 HG SER A 16 5.568 -2.565 1.404 1.00 0.00 H new ATOM 200 N GLU A 17 5.290 -1.230 5.036 1.00 0.00 N ATOM 201 CA GLU A 17 6.497 -0.653 5.616 1.00 0.00 C ATOM 202 C GLU A 17 6.933 -1.433 6.853 1.00 0.00 C ATOM 203 O GLU A 17 8.111 -1.748 7.019 1.00 0.00 O ATOM 204 CB GLU A 17 6.264 0.814 5.980 1.00 0.00 C ATOM 205 CG GLU A 17 5.918 1.690 4.788 1.00 0.00 C ATOM 206 CD GLU A 17 7.145 2.293 4.132 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.189 1.609 4.085 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.061 3.449 3.665 1.00 0.00 O ATOM 0 H GLU A 17 4.544 -1.411 5.707 1.00 0.00 H new ATOM 0 HA GLU A 17 7.291 -0.713 4.872 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.457 0.874 6.711 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.160 1.207 6.461 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.372 1.098 4.053 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.253 2.491 5.111 1.00 0.00 H new ATOM 215 N CYS A 18 5.973 -1.740 7.719 1.00 0.00 N ATOM 216 CA CYS A 18 6.256 -2.482 8.942 1.00 0.00 C ATOM 217 C CYS A 18 5.471 -3.790 8.979 1.00 0.00 C ATOM 218 O CYS A 18 6.032 -4.857 9.223 1.00 0.00 O ATOM 219 CB CYS A 18 5.912 -1.634 10.169 1.00 0.00 C ATOM 220 SG CYS A 18 4.240 -0.912 10.129 1.00 0.00 S ATOM 0 H CYS A 18 4.993 -1.487 7.597 1.00 0.00 H new ATOM 0 HA CYS A 18 7.320 -2.717 8.957 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.008 -2.251 11.062 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.642 -0.829 10.257 1.00 0.00 H new ATOM 0 HG CYS A 18 4.015 -0.403 8.954 1.00 0.00 H new ATOM 225 N GLY A 19 4.167 -3.699 8.733 1.00 0.00 N ATOM 226 CA GLY A 19 3.326 -4.881 8.743 1.00 0.00 C ATOM 227 C GLY A 19 2.119 -4.727 9.646 1.00 0.00 C ATOM 228 O GLY A 19 1.931 -5.504 10.583 1.00 0.00 O ATOM 0 H GLY A 19 3.679 -2.827 8.527 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.991 -5.093 7.728 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.914 -5.738 9.071 1.00 0.00 H new ATOM 232 N LYS A 20 1.297 -3.721 9.367 1.00 0.00 N ATOM 233 CA LYS A 20 0.101 -3.465 10.161 1.00 0.00 C ATOM 234 C LYS A 20 -1.160 -3.761 9.356 1.00 0.00 C ATOM 235 O LYS A 20 -1.092 -4.047 8.161 1.00 0.00 O ATOM 236 CB LYS A 20 0.084 -2.013 10.642 1.00 0.00 C ATOM 237 CG LYS A 20 0.826 -1.795 11.949 1.00 0.00 C ATOM 238 CD LYS A 20 0.298 -0.582 12.696 1.00 0.00 C ATOM 239 CE LYS A 20 0.637 -0.648 14.177 1.00 0.00 C ATOM 240 NZ LYS A 20 2.024 -0.180 14.449 1.00 0.00 N ATOM 0 H LYS A 20 1.438 -3.069 8.596 1.00 0.00 H new ATOM 0 HA LYS A 20 0.121 -4.127 11.027 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.526 -1.379 9.873 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.950 -1.692 10.764 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.727 -2.681 12.576 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.889 -1.664 11.747 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.722 0.325 12.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.783 -0.519 12.572 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.069 -0.037 14.739 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.523 -1.673 14.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.217 -0.240 15.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.700 -0.779 13.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.125 0.806 14.135 1.00 0.00 H new ATOM 254 N ALA A 21 -2.310 -3.688 10.018 1.00 0.00 N ATOM 255 CA ALA A 21 -3.586 -3.944 9.363 1.00 0.00 C ATOM 256 C ALA A 21 -4.639 -2.930 9.797 1.00 0.00 C ATOM 257 O ALA A 21 -4.921 -2.783 10.986 1.00 0.00 O ATOM 258 CB ALA A 21 -4.059 -5.360 9.662 1.00 0.00 C ATOM 0 H ALA A 21 -2.384 -3.454 11.008 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.441 -3.841 8.288 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.013 -5.537 9.166 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.322 -6.075 9.296 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.181 -5.483 10.738 1.00 0.00 H new ATOM 264 N PHE A 22 -5.219 -2.233 8.825 1.00 0.00 N ATOM 265 CA PHE A 22 -6.240 -1.231 9.107 1.00 0.00 C ATOM 266 C PHE A 22 -7.587 -1.650 8.526 1.00 0.00 C ATOM 267 O PHE A 22 -7.718 -2.730 7.950 1.00 0.00 O ATOM 268 CB PHE A 22 -5.824 0.126 8.536 1.00 0.00 C ATOM 269 CG PHE A 22 -4.450 0.559 8.960 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.323 -0.026 8.406 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.285 1.552 9.912 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.058 0.370 8.794 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.022 1.953 10.304 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.907 1.362 9.744 1.00 0.00 C ATOM 0 H PHE A 22 -4.999 -2.344 7.835 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.342 -1.146 10.189 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.862 0.080 7.448 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.546 0.880 8.849 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.435 -0.801 7.662 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.154 2.018 10.353 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.188 -0.095 8.355 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.907 2.728 11.048 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.919 1.674 10.048 1.00 0.00 H new ATOM 284 N ILE A 23 -8.585 -0.786 8.681 1.00 0.00 N ATOM 285 CA ILE A 23 -9.922 -1.065 8.171 1.00 0.00 C ATOM 286 C ILE A 23 -10.198 -0.281 6.893 1.00 0.00 C ATOM 287 O ILE A 23 -10.968 -0.719 6.039 1.00 0.00 O ATOM 288 CB ILE A 23 -11.004 -0.725 9.213 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.396 -1.013 8.647 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.891 0.731 9.638 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.477 -1.073 9.703 1.00 0.00 C ATOM 0 H ILE A 23 -8.493 0.112 9.155 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.961 -2.133 7.954 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.852 -1.353 10.091 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.651 -0.241 7.921 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.372 -1.961 8.109 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.662 0.956 10.375 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.909 0.907 10.076 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.021 1.375 8.768 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.437 -1.281 9.230 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.245 -1.864 10.416 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.529 -0.118 10.225 1.00 0.00 H new ATOM 303 N GLN A 24 -9.563 0.880 6.769 1.00 0.00 N ATOM 304 CA GLN A 24 -9.739 1.726 5.594 1.00 0.00 C ATOM 305 C GLN A 24 -8.396 2.243 5.089 1.00 0.00 C ATOM 306 O GLN A 24 -7.381 2.144 5.779 1.00 0.00 O ATOM 307 CB GLN A 24 -10.662 2.901 5.919 1.00 0.00 C ATOM 308 CG GLN A 24 -12.098 2.488 6.201 1.00 0.00 C ATOM 309 CD GLN A 24 -12.811 1.974 4.965 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.971 2.698 3.982 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.242 0.719 5.009 1.00 0.00 N ATOM 0 H GLN A 24 -8.922 1.256 7.468 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.194 1.123 4.808 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.269 3.432 6.786 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.652 3.602 5.084 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.105 1.714 6.968 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.645 3.341 6.603 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.087 0.156 5.845 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.728 0.318 4.207 1.00 0.00 H new ATOM 320 N LYS A 25 -8.397 2.795 3.880 1.00 0.00 N ATOM 321 CA LYS A 25 -7.180 3.329 3.282 1.00 0.00 C ATOM 322 C LYS A 25 -6.663 4.525 4.076 1.00 0.00 C ATOM 323 O LYS A 25 -5.563 4.487 4.627 1.00 0.00 O ATOM 324 CB LYS A 25 -7.439 3.741 1.831 1.00 0.00 C ATOM 325 CG LYS A 25 -7.188 2.627 0.829 1.00 0.00 C ATOM 326 CD LYS A 25 -5.706 2.464 0.535 1.00 0.00 C ATOM 327 CE LYS A 25 -5.463 1.420 -0.544 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.018 1.086 -0.678 1.00 0.00 N ATOM 0 H LYS A 25 -9.228 2.884 3.295 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.422 2.546 3.302 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.471 4.078 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.803 4.591 1.584 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.588 1.690 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.722 2.842 -0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.290 3.420 0.218 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.183 2.175 1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.024 0.516 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.840 1.789 -1.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.895 0.371 -1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.485 1.943 -0.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.664 0.710 0.224 1.00 0.00 H new ATOM 342 N SER A 26 -7.464 5.584 4.131 1.00 0.00 N ATOM 343 CA SER A 26 -7.086 6.792 4.855 1.00 0.00 C ATOM 344 C SER A 26 -6.419 6.443 6.182 1.00 0.00 C ATOM 345 O SER A 26 -5.264 6.795 6.423 1.00 0.00 O ATOM 346 CB SER A 26 -8.314 7.669 5.104 1.00 0.00 C ATOM 347 OG SER A 26 -9.349 6.931 5.732 1.00 0.00 O ATOM 0 H SER A 26 -8.379 5.630 3.683 1.00 0.00 H new ATOM 0 HA SER A 26 -6.373 7.344 4.243 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.038 8.518 5.729 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.674 8.073 4.158 1.00 0.00 H new ATOM 0 HG SER A 26 -10.122 7.514 5.882 1.00 0.00 H new ATOM 353 N THR A 27 -7.156 5.746 7.042 1.00 0.00 N ATOM 354 CA THR A 27 -6.638 5.349 8.346 1.00 0.00 C ATOM 355 C THR A 27 -5.205 4.841 8.237 1.00 0.00 C ATOM 356 O THR A 27 -4.342 5.212 9.034 1.00 0.00 O ATOM 357 CB THR A 27 -7.511 4.254 8.987 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.843 4.742 9.183 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.928 3.809 10.320 1.00 0.00 C ATOM 0 H THR A 27 -8.113 5.445 6.859 1.00 0.00 H new ATOM 0 HA THR A 27 -6.659 6.237 8.978 1.00 0.00 H new ATOM 0 HB THR A 27 -7.533 3.397 8.314 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.392 4.039 9.589 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.561 3.035 10.754 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.925 3.412 10.164 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.879 4.661 10.998 1.00 0.00 H new ATOM 367 N LEU A 28 -4.957 3.992 7.246 1.00 0.00 N ATOM 368 CA LEU A 28 -3.626 3.434 7.032 1.00 0.00 C ATOM 369 C LEU A 28 -2.639 4.520 6.618 1.00 0.00 C ATOM 370 O LEU A 28 -1.511 4.567 7.107 1.00 0.00 O ATOM 371 CB LEU A 28 -3.676 2.341 5.963 1.00 0.00 C ATOM 372 CG LEU A 28 -2.381 2.101 5.187 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.336 1.450 6.081 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.646 1.241 3.960 1.00 0.00 C ATOM 0 H LEU A 28 -5.660 3.675 6.578 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.286 3.000 7.972 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.968 1.406 6.441 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.461 2.593 5.251 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.995 3.065 4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.421 1.287 5.512 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.125 2.102 6.928 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.713 0.494 6.444 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.713 1.080 3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.055 0.280 4.271 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.360 1.746 3.309 1.00 0.00 H new ATOM 386 N SER A 29 -3.074 5.395 5.716 1.00 0.00 N ATOM 387 CA SER A 29 -2.228 6.481 5.236 1.00 0.00 C ATOM 388 C SER A 29 -1.744 7.347 6.395 1.00 0.00 C ATOM 389 O SER A 29 -0.586 7.761 6.434 1.00 0.00 O ATOM 390 CB SER A 29 -2.990 7.341 4.226 1.00 0.00 C ATOM 391 OG SER A 29 -2.960 6.758 2.934 1.00 0.00 O ATOM 0 H SER A 29 -4.007 5.373 5.304 1.00 0.00 H new ATOM 0 HA SER A 29 -1.359 6.042 4.746 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.024 7.459 4.551 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.551 8.338 4.189 1.00 0.00 H new ATOM 0 HG SER A 29 -3.455 7.326 2.307 1.00 0.00 H new ATOM 397 N MET A 30 -2.641 7.616 7.339 1.00 0.00 N ATOM 398 CA MET A 30 -2.306 8.431 8.500 1.00 0.00 C ATOM 399 C MET A 30 -1.146 7.819 9.278 1.00 0.00 C ATOM 400 O MET A 30 -0.394 8.526 9.950 1.00 0.00 O ATOM 401 CB MET A 30 -3.525 8.582 9.413 1.00 0.00 C ATOM 402 CG MET A 30 -4.770 9.067 8.689 1.00 0.00 C ATOM 403 SD MET A 30 -4.738 10.840 8.364 1.00 0.00 S ATOM 404 CE MET A 30 -5.704 11.455 9.741 1.00 0.00 C ATOM 0 H MET A 30 -3.604 7.281 7.322 1.00 0.00 H new ATOM 0 HA MET A 30 -2.002 9.416 8.145 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.738 7.622 9.882 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.285 9.281 10.214 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.869 8.530 7.745 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.650 8.827 9.286 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.775 12.541 9.680 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.704 11.024 9.705 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.222 11.175 10.678 1.00 0.00 H new ATOM 414 N HIS A 31 -1.007 6.500 9.184 1.00 0.00 N ATOM 415 CA HIS A 31 0.062 5.792 9.880 1.00 0.00 C ATOM 416 C HIS A 31 1.306 5.689 9.002 1.00 0.00 C ATOM 417 O HIS A 31 2.394 6.101 9.401 1.00 0.00 O ATOM 418 CB HIS A 31 -0.405 4.396 10.290 1.00 0.00 C ATOM 419 CG HIS A 31 0.709 3.399 10.396 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.303 3.060 11.593 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.334 2.666 9.446 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.247 2.162 11.374 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.286 1.906 10.079 1.00 0.00 N ATOM 0 H HIS A 31 -1.621 5.900 8.633 1.00 0.00 H new ATOM 0 HA HIS A 31 0.317 6.358 10.776 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.917 4.460 11.250 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.134 4.038 9.564 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.123 2.677 8.387 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.879 1.714 12.126 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.920 1.250 9.623 1.00 0.00 H new ATOM 431 N GLN A 32 1.135 5.135 7.805 1.00 0.00 N ATOM 432 CA GLN A 32 2.245 4.976 6.873 1.00 0.00 C ATOM 433 C GLN A 32 3.137 6.213 6.873 1.00 0.00 C ATOM 434 O GLN A 32 4.347 6.117 6.662 1.00 0.00 O ATOM 435 CB GLN A 32 1.718 4.713 5.461 1.00 0.00 C ATOM 436 CG GLN A 32 1.526 3.238 5.148 1.00 0.00 C ATOM 437 CD GLN A 32 0.940 3.006 3.769 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.261 3.871 3.217 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.201 1.832 3.205 1.00 0.00 N ATOM 0 H GLN A 32 0.240 4.790 7.459 1.00 0.00 H new ATOM 0 HA GLN A 32 2.840 4.122 7.197 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.766 5.229 5.335 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.411 5.142 4.738 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.486 2.727 5.221 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.870 2.794 5.897 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.769 1.144 3.699 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.834 1.619 2.278 1.00 0.00 H new ATOM 448 N ARG A 33 2.534 7.372 7.111 1.00 0.00 N ATOM 449 CA ARG A 33 3.274 8.628 7.137 1.00 0.00 C ATOM 450 C ARG A 33 4.508 8.513 8.027 1.00 0.00 C ATOM 451 O ARG A 33 5.592 8.970 7.663 1.00 0.00 O ATOM 452 CB ARG A 33 2.377 9.763 7.634 1.00 0.00 C ATOM 453 CG ARG A 33 2.165 9.757 9.139 1.00 0.00 C ATOM 454 CD ARG A 33 1.246 10.886 9.577 1.00 0.00 C ATOM 455 NE ARG A 33 0.103 11.041 8.680 1.00 0.00 N ATOM 456 CZ ARG A 33 0.129 11.786 7.580 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.232 12.439 7.243 1.00 0.00 N ATOM 458 NH2 ARG A 33 -0.951 11.877 6.815 1.00 0.00 N ATOM 0 H ARG A 33 1.534 7.468 7.289 1.00 0.00 H new ATOM 0 HA ARG A 33 3.600 8.850 6.121 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.816 10.717 7.341 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.409 9.693 7.139 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.739 8.801 9.444 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.127 9.853 9.643 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.889 10.691 10.588 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.809 11.819 9.612 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.761 10.551 8.911 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.064 12.371 7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.249 13.010 6.398 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.801 11.375 7.071 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.931 12.449 5.971 1.00 0.00 H new ATOM 472 N ILE A 34 4.335 7.901 9.193 1.00 0.00 N ATOM 473 CA ILE A 34 5.434 7.726 10.134 1.00 0.00 C ATOM 474 C ILE A 34 6.696 7.248 9.423 1.00 0.00 C ATOM 475 O ILE A 34 7.811 7.596 9.813 1.00 0.00 O ATOM 476 CB ILE A 34 5.072 6.721 11.243 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.094 5.293 10.694 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.706 7.048 11.829 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.875 4.235 11.753 1.00 0.00 C ATOM 0 H ILE A 34 3.444 7.518 9.509 1.00 0.00 H new ATOM 0 HA ILE A 34 5.620 8.701 10.585 1.00 0.00 H new ATOM 0 HB ILE A 34 5.814 6.796 12.038 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.324 5.195 9.929 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.052 5.115 10.206 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.464 6.329 12.612 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.722 8.053 12.252 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.952 6.997 11.044 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.903 3.248 11.292 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.660 4.306 12.506 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.904 4.388 12.225 1.00 0.00 H new ATOM 491 N HIS A 35 6.512 6.450 8.376 1.00 0.00 N ATOM 492 CA HIS A 35 7.636 5.926 7.607 1.00 0.00 C ATOM 493 C HIS A 35 8.168 6.977 6.638 1.00 0.00 C ATOM 494 O HIS A 35 9.366 7.026 6.358 1.00 0.00 O ATOM 495 CB HIS A 35 7.215 4.673 6.838 1.00 0.00 C ATOM 496 CG HIS A 35 6.758 3.554 7.722 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.611 2.589 8.215 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.530 3.249 8.202 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.926 1.738 8.959 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.661 2.117 8.967 1.00 0.00 N ATOM 0 H HIS A 35 5.596 6.152 8.041 1.00 0.00 H new ATOM 0 HA HIS A 35 8.432 5.665 8.305 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.411 4.932 6.149 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.054 4.328 6.234 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.617 3.795 8.017 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.332 0.879 9.473 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.904 1.645 9.462 1.00 0.00 H new