USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 -160:sc= -0.573 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.372 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.03 K(o=-5,f=-6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.01 K(o=-5,f=-6.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0674 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.38 F(o=-3.3!,f=-1.4) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.394 -6.200 -1.684 1.00 0.00 N ATOM 120 CA LYS A 11 10.959 -6.422 -1.545 1.00 0.00 C ATOM 121 C LYS A 11 10.270 -6.395 -2.905 1.00 0.00 C ATOM 122 O LYS A 11 10.476 -5.491 -3.715 1.00 0.00 O ATOM 123 CB LYS A 11 10.345 -5.360 -0.629 1.00 0.00 C ATOM 124 CG LYS A 11 10.246 -5.793 0.823 1.00 0.00 C ATOM 125 CD LYS A 11 11.605 -5.779 1.503 1.00 0.00 C ATOM 126 CE LYS A 11 11.950 -4.394 2.030 1.00 0.00 C ATOM 127 NZ LYS A 11 11.456 -4.190 3.419 1.00 0.00 N ATOM 0 HA LYS A 11 10.810 -7.407 -1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.944 -4.451 -0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.349 -5.110 -0.994 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.565 -5.130 1.356 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.822 -6.796 0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.609 -6.494 2.326 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.370 -6.102 0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.031 -4.255 2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.516 -3.638 1.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.711 -3.235 3.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.422 -4.298 3.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.890 -4.895 4.049 1.00 0.00 H new ATOM 141 N PRO A 12 9.430 -7.409 -3.164 1.00 0.00 N ATOM 142 CA PRO A 12 8.692 -7.523 -4.425 1.00 0.00 C ATOM 143 C PRO A 12 7.607 -6.461 -4.560 1.00 0.00 C ATOM 144 O PRO A 12 7.517 -5.778 -5.580 1.00 0.00 O ATOM 145 CB PRO A 12 8.067 -8.919 -4.345 1.00 0.00 C ATOM 146 CG PRO A 12 7.960 -9.203 -2.887 1.00 0.00 C ATOM 147 CD PRO A 12 9.136 -8.521 -2.244 1.00 0.00 C ATOM 0 HA PRO A 12 9.339 -7.379 -5.290 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.089 -8.943 -4.826 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.688 -9.660 -4.848 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.021 -8.824 -2.484 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.979 -10.276 -2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.895 -8.162 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.986 -9.195 -2.144 1.00 0.00 H new ATOM 155 N TYR A 13 6.785 -6.326 -3.525 1.00 0.00 N ATOM 156 CA TYR A 13 5.705 -5.347 -3.529 1.00 0.00 C ATOM 157 C TYR A 13 6.256 -3.926 -3.472 1.00 0.00 C ATOM 158 O TYR A 13 7.183 -3.639 -2.715 1.00 0.00 O ATOM 159 CB TYR A 13 4.765 -5.589 -2.346 1.00 0.00 C ATOM 160 CG TYR A 13 4.047 -6.919 -2.406 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.910 -7.083 -3.187 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.507 -8.012 -1.681 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.250 -8.295 -3.243 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.855 -9.229 -1.733 1.00 0.00 C ATOM 165 CZ TYR A 13 2.727 -9.365 -2.515 1.00 0.00 C ATOM 166 OH TYR A 13 2.073 -10.575 -2.570 1.00 0.00 O ATOM 0 H TYR A 13 6.846 -6.883 -2.672 1.00 0.00 H new ATOM 0 HA TYR A 13 5.147 -5.464 -4.458 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.338 -5.536 -1.420 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.027 -4.788 -2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.535 -6.248 -3.761 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.389 -7.908 -1.067 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.366 -8.404 -3.853 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.226 -10.069 -1.165 1.00 0.00 H new ATOM 0 HH TYR A 13 2.537 -11.224 -2.001 1.00 0.00 H new ATOM 176 N GLU A 14 5.679 -3.041 -4.278 1.00 0.00 N ATOM 177 CA GLU A 14 6.112 -1.650 -4.320 1.00 0.00 C ATOM 178 C GLU A 14 4.915 -0.709 -4.414 1.00 0.00 C ATOM 179 O GLU A 14 3.951 -0.982 -5.131 1.00 0.00 O ATOM 180 CB GLU A 14 7.050 -1.420 -5.508 1.00 0.00 C ATOM 181 CG GLU A 14 8.522 -1.537 -5.152 1.00 0.00 C ATOM 182 CD GLU A 14 9.359 -2.067 -6.300 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.243 -1.525 -7.419 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.130 -3.025 -6.080 1.00 0.00 O ATOM 0 H GLU A 14 4.910 -3.263 -4.911 1.00 0.00 H new ATOM 0 HA GLU A 14 6.648 -1.436 -3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.816 -2.142 -6.290 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.862 -0.429 -5.922 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.899 -0.559 -4.854 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.633 -2.197 -4.292 1.00 0.00 H new ATOM 191 N CYS A 15 4.982 0.400 -3.685 1.00 0.00 N ATOM 192 CA CYS A 15 3.904 1.382 -3.684 1.00 0.00 C ATOM 193 C CYS A 15 3.849 2.130 -5.013 1.00 0.00 C ATOM 194 O CYS A 15 4.863 2.635 -5.496 1.00 0.00 O ATOM 195 CB CYS A 15 4.091 2.374 -2.535 1.00 0.00 C ATOM 196 SG CYS A 15 2.662 3.470 -2.259 1.00 0.00 S ATOM 0 H CYS A 15 5.772 0.641 -3.087 1.00 0.00 H new ATOM 0 HA CYS A 15 2.962 0.851 -3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.292 1.819 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.971 2.985 -2.736 1.00 0.00 H new ATOM 0 HG CYS A 15 3.042 4.518 -1.589 1.00 0.00 H new ATOM 201 N SER A 16 2.658 2.197 -5.599 1.00 0.00 N ATOM 202 CA SER A 16 2.470 2.881 -6.873 1.00 0.00 C ATOM 203 C SER A 16 2.281 4.380 -6.663 1.00 0.00 C ATOM 204 O SER A 16 2.022 5.122 -7.610 1.00 0.00 O ATOM 205 CB SER A 16 1.263 2.302 -7.614 1.00 0.00 C ATOM 206 OG SER A 16 1.409 2.445 -9.016 1.00 0.00 O ATOM 0 H SER A 16 1.809 1.786 -5.212 1.00 0.00 H new ATOM 0 HA SER A 16 3.365 2.727 -7.475 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.150 1.247 -7.363 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.354 2.807 -7.286 1.00 0.00 H new ATOM 0 HG SER A 16 0.626 2.066 -9.467 1.00 0.00 H new ATOM 212 N GLU A 17 2.411 4.817 -5.414 1.00 0.00 N ATOM 213 CA GLU A 17 2.253 6.228 -5.079 1.00 0.00 C ATOM 214 C GLU A 17 3.612 6.899 -4.900 1.00 0.00 C ATOM 215 O GLU A 17 3.880 7.949 -5.487 1.00 0.00 O ATOM 216 CB GLU A 17 1.424 6.381 -3.803 1.00 0.00 C ATOM 217 CG GLU A 17 0.074 5.686 -3.866 1.00 0.00 C ATOM 218 CD GLU A 17 -1.010 6.568 -4.454 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.665 7.540 -5.159 1.00 0.00 O ATOM 220 OE2 GLU A 17 -2.201 6.288 -4.209 1.00 0.00 O ATOM 0 H GLU A 17 2.625 4.215 -4.619 1.00 0.00 H new ATOM 0 HA GLU A 17 1.732 6.716 -5.903 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.990 5.981 -2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.268 7.442 -3.606 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.164 4.780 -4.465 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.219 5.377 -2.862 1.00 0.00 H new ATOM 227 N CYS A 18 4.465 6.288 -4.086 1.00 0.00 N ATOM 228 CA CYS A 18 5.795 6.825 -3.828 1.00 0.00 C ATOM 229 C CYS A 18 6.873 5.907 -4.396 1.00 0.00 C ATOM 230 O CYS A 18 7.865 6.369 -4.958 1.00 0.00 O ATOM 231 CB CYS A 18 6.010 7.012 -2.324 1.00 0.00 C ATOM 232 SG CYS A 18 5.743 5.501 -1.342 1.00 0.00 S ATOM 0 H CYS A 18 4.259 5.419 -3.593 1.00 0.00 H new ATOM 0 HA CYS A 18 5.870 7.793 -4.323 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.026 7.368 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.336 7.790 -1.965 1.00 0.00 H new ATOM 0 HG CYS A 18 5.950 5.758 -0.085 1.00 0.00 H new ATOM 237 N GLY A 19 6.670 4.601 -4.246 1.00 0.00 N ATOM 238 CA GLY A 19 7.632 3.638 -4.749 1.00 0.00 C ATOM 239 C GLY A 19 8.203 2.761 -3.652 1.00 0.00 C ATOM 240 O GLY A 19 9.125 1.980 -3.888 1.00 0.00 O ATOM 0 H GLY A 19 5.857 4.193 -3.785 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.153 3.010 -5.500 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.445 4.167 -5.247 1.00 0.00 H new ATOM 244 N LYS A 20 7.655 2.891 -2.448 1.00 0.00 N ATOM 245 CA LYS A 20 8.115 2.104 -1.310 1.00 0.00 C ATOM 246 C LYS A 20 8.177 0.622 -1.662 1.00 0.00 C ATOM 247 O LYS A 20 7.903 0.232 -2.796 1.00 0.00 O ATOM 248 CB LYS A 20 7.188 2.316 -0.110 1.00 0.00 C ATOM 249 CG LYS A 20 7.864 2.080 1.229 1.00 0.00 C ATOM 250 CD LYS A 20 7.287 2.978 2.311 1.00 0.00 C ATOM 251 CE LYS A 20 8.036 4.299 2.398 1.00 0.00 C ATOM 252 NZ LYS A 20 7.859 4.950 3.725 1.00 0.00 N ATOM 0 H LYS A 20 6.892 3.534 -2.236 1.00 0.00 H new ATOM 0 HA LYS A 20 9.119 2.439 -1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.799 3.334 -0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.333 1.646 -0.199 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.744 1.036 1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.934 2.264 1.135 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.234 3.169 2.104 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.335 2.467 3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.097 4.128 2.216 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.682 4.969 1.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.385 5.847 3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.849 5.137 3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.220 4.321 4.471 1.00 0.00 H new ATOM 266 N ALA A 21 8.538 -0.200 -0.682 1.00 0.00 N ATOM 267 CA ALA A 21 8.632 -1.640 -0.888 1.00 0.00 C ATOM 268 C ALA A 21 8.034 -2.404 0.289 1.00 0.00 C ATOM 269 O ALA A 21 7.945 -1.881 1.400 1.00 0.00 O ATOM 270 CB ALA A 21 10.082 -2.049 -1.103 1.00 0.00 C ATOM 0 H ALA A 21 8.770 0.107 0.263 1.00 0.00 H new ATOM 0 HA ALA A 21 8.058 -1.892 -1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.137 -3.127 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.478 -1.538 -1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.671 -1.776 -0.227 1.00 0.00 H new ATOM 276 N PHE A 22 7.626 -3.643 0.038 1.00 0.00 N ATOM 277 CA PHE A 22 7.034 -4.478 1.077 1.00 0.00 C ATOM 278 C PHE A 22 7.266 -5.957 0.783 1.00 0.00 C ATOM 279 O PHE A 22 7.636 -6.329 -0.331 1.00 0.00 O ATOM 280 CB PHE A 22 5.535 -4.198 1.193 1.00 0.00 C ATOM 281 CG PHE A 22 5.210 -2.746 1.398 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.261 -1.855 0.338 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.854 -2.272 2.650 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.962 -0.519 0.522 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.554 -0.936 2.840 1.00 0.00 C ATOM 286 CZ PHE A 22 4.609 -0.058 1.775 1.00 0.00 C ATOM 0 H PHE A 22 7.694 -4.091 -0.876 1.00 0.00 H new ATOM 0 HA PHE A 22 7.516 -4.234 2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.037 -4.549 0.289 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.129 -4.774 2.025 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.538 -2.209 -0.644 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.810 -2.954 3.487 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.004 0.164 -0.313 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.277 -0.579 3.821 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.377 0.986 1.922 1.00 0.00 H new ATOM 296 N ILE A 23 7.046 -6.796 1.790 1.00 0.00 N ATOM 297 CA ILE A 23 7.230 -8.234 1.640 1.00 0.00 C ATOM 298 C ILE A 23 5.927 -8.916 1.236 1.00 0.00 C ATOM 299 O ILE A 23 5.922 -9.830 0.411 1.00 0.00 O ATOM 300 CB ILE A 23 7.749 -8.874 2.941 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.004 -8.145 3.427 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.039 -10.352 2.725 1.00 0.00 C ATOM 303 CD1 ILE A 23 8.706 -6.958 4.316 1.00 0.00 C ATOM 0 H ILE A 23 6.740 -6.504 2.718 1.00 0.00 H new ATOM 0 HA ILE A 23 7.971 -8.377 0.854 1.00 0.00 H new ATOM 0 HB ILE A 23 6.978 -8.783 3.707 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.635 -8.848 3.972 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.576 -7.807 2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.405 -10.790 3.653 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.125 -10.861 2.419 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.795 -10.465 1.948 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.641 -6.490 4.623 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.101 -6.236 3.768 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.161 -7.292 5.199 1.00 0.00 H new ATOM 315 N ARG A 24 4.823 -8.464 1.822 1.00 0.00 N ATOM 316 CA ARG A 24 3.513 -9.030 1.523 1.00 0.00 C ATOM 317 C ARG A 24 2.560 -7.954 1.011 1.00 0.00 C ATOM 318 O ARG A 24 2.524 -6.842 1.537 1.00 0.00 O ATOM 319 CB ARG A 24 2.925 -9.696 2.768 1.00 0.00 C ATOM 320 CG ARG A 24 3.831 -10.754 3.378 1.00 0.00 C ATOM 321 CD ARG A 24 3.047 -11.726 4.245 1.00 0.00 C ATOM 322 NE ARG A 24 1.992 -12.401 3.494 1.00 0.00 N ATOM 323 CZ ARG A 24 2.223 -13.355 2.599 1.00 0.00 C ATOM 324 NH1 ARG A 24 3.465 -13.744 2.344 1.00 0.00 N ATOM 325 NH2 ARG A 24 1.210 -13.922 1.956 1.00 0.00 N ATOM 0 H ARG A 24 4.810 -7.708 2.506 1.00 0.00 H new ATOM 0 HA ARG A 24 3.639 -9.781 0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.719 -8.931 3.516 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.970 -10.153 2.509 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.339 -11.301 2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.603 -10.272 3.977 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.727 -12.469 4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.607 -11.189 5.085 1.00 0.00 H new ATOM 0 HE ARG A 24 1.025 -12.125 3.666 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.246 -13.310 2.836 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.639 -14.477 1.656 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.253 -13.625 2.149 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.388 -14.654 1.269 1.00 0.00 H new ATOM 339 N ASN A 25 1.790 -8.293 -0.018 1.00 0.00 N ATOM 340 CA ASN A 25 0.837 -7.355 -0.601 1.00 0.00 C ATOM 341 C ASN A 25 0.066 -6.615 0.487 1.00 0.00 C ATOM 342 O ASN A 25 0.100 -5.387 0.560 1.00 0.00 O ATOM 343 CB ASN A 25 -0.138 -8.093 -1.521 1.00 0.00 C ATOM 344 CG ASN A 25 -0.660 -7.210 -2.637 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.971 -5.962 -2.308 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -0.783 -7.646 -3.782 1.00 0.00 N flip ATOM 0 H ASN A 25 1.807 -9.210 -0.465 1.00 0.00 H new ATOM 0 HA ASN A 25 1.396 -6.624 -1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.360 -8.962 -1.951 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.977 -8.465 -0.933 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.531 -8.612 -3.989 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.136 -7.041 -4.523 1.00 0.00 H new ATOM 353 N SER A 26 -0.627 -7.371 1.332 1.00 0.00 N ATOM 354 CA SER A 26 -1.409 -6.787 2.416 1.00 0.00 C ATOM 355 C SER A 26 -0.635 -5.666 3.102 1.00 0.00 C ATOM 356 O SER A 26 -1.208 -4.648 3.489 1.00 0.00 O ATOM 357 CB SER A 26 -1.787 -7.862 3.437 1.00 0.00 C ATOM 358 OG SER A 26 -2.717 -8.780 2.891 1.00 0.00 O ATOM 0 H SER A 26 -0.663 -8.389 1.287 1.00 0.00 H new ATOM 0 HA SER A 26 -2.319 -6.366 1.989 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.891 -8.394 3.758 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.213 -7.392 4.323 1.00 0.00 H new ATOM 0 HG SER A 26 -2.941 -9.458 3.563 1.00 0.00 H new ATOM 364 N GLN A 27 0.672 -5.862 3.249 1.00 0.00 N ATOM 365 CA GLN A 27 1.525 -4.868 3.889 1.00 0.00 C ATOM 366 C GLN A 27 1.552 -3.574 3.083 1.00 0.00 C ATOM 367 O GLN A 27 1.473 -2.480 3.643 1.00 0.00 O ATOM 368 CB GLN A 27 2.946 -5.413 4.050 1.00 0.00 C ATOM 369 CG GLN A 27 3.006 -6.758 4.756 1.00 0.00 C ATOM 370 CD GLN A 27 3.140 -6.622 6.260 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.468 -5.799 6.883 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.010 -7.431 6.852 1.00 0.00 N ATOM 0 H GLN A 27 1.162 -6.699 2.934 1.00 0.00 H new ATOM 0 HA GLN A 27 1.112 -4.652 4.874 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.403 -5.508 3.065 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.542 -4.692 4.609 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.105 -7.326 4.525 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.850 -7.329 4.370 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.546 -8.098 6.297 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.143 -7.386 7.862 1.00 0.00 H new ATOM 381 N LEU A 28 1.666 -3.705 1.766 1.00 0.00 N ATOM 382 CA LEU A 28 1.704 -2.545 0.882 1.00 0.00 C ATOM 383 C LEU A 28 0.363 -1.818 0.880 1.00 0.00 C ATOM 384 O LEU A 28 0.298 -0.616 1.139 1.00 0.00 O ATOM 385 CB LEU A 28 2.066 -2.975 -0.540 1.00 0.00 C ATOM 386 CG LEU A 28 1.715 -1.984 -1.651 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.441 -0.665 -1.437 1.00 0.00 C ATOM 388 CD2 LEU A 28 2.057 -2.568 -3.014 1.00 0.00 C ATOM 0 H LEU A 28 1.734 -4.603 1.287 1.00 0.00 H new ATOM 0 HA LEU A 28 2.467 -1.861 1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.138 -3.168 -0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.565 -3.919 -0.751 1.00 0.00 H new ATOM 0 HG LEU A 28 0.642 -1.795 -1.618 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.180 0.028 -2.237 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.147 -0.239 -0.477 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.517 -0.837 -1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.801 -1.849 -3.792 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.124 -2.786 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.492 -3.487 -3.168 1.00 0.00 H new ATOM 400 N ILE A 29 -0.704 -2.555 0.589 1.00 0.00 N ATOM 401 CA ILE A 29 -2.043 -1.980 0.557 1.00 0.00 C ATOM 402 C ILE A 29 -2.273 -1.056 1.748 1.00 0.00 C ATOM 403 O ILE A 29 -2.743 0.071 1.592 1.00 0.00 O ATOM 404 CB ILE A 29 -3.125 -3.076 0.555 1.00 0.00 C ATOM 405 CG1 ILE A 29 -2.962 -3.982 -0.668 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.512 -2.450 0.576 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.719 -5.287 -0.558 1.00 0.00 C ATOM 0 H ILE A 29 -0.667 -3.551 0.372 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.118 -1.404 -0.366 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.008 -3.684 1.452 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.303 -3.447 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.903 -4.197 -0.813 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.266 -3.237 0.574 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.623 -1.842 1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.641 -1.822 -0.305 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.558 -5.878 -1.459 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.362 -5.843 0.309 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.783 -5.082 -0.444 1.00 0.00 H new ATOM 419 N VAL A 30 -1.937 -1.541 2.940 1.00 0.00 N ATOM 420 CA VAL A 30 -2.105 -0.758 4.158 1.00 0.00 C ATOM 421 C VAL A 30 -1.404 0.591 4.045 1.00 0.00 C ATOM 422 O VAL A 30 -1.896 1.603 4.547 1.00 0.00 O ATOM 423 CB VAL A 30 -1.556 -1.507 5.387 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.664 -0.642 6.633 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.289 -2.826 5.578 1.00 0.00 C ATOM 0 H VAL A 30 -1.547 -2.472 3.087 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.176 -0.599 4.287 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.502 -1.725 5.216 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.271 -1.188 7.490 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.089 0.273 6.492 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.709 -0.390 6.811 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.888 -3.342 6.451 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.352 -2.634 5.726 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.153 -3.449 4.694 1.00 0.00 H new ATOM 435 N HIS A 31 -0.252 0.600 3.382 1.00 0.00 N ATOM 436 CA HIS A 31 0.517 1.827 3.201 1.00 0.00 C ATOM 437 C HIS A 31 -0.099 2.698 2.110 1.00 0.00 C ATOM 438 O HIS A 31 0.152 3.901 2.049 1.00 0.00 O ATOM 439 CB HIS A 31 1.967 1.497 2.849 1.00 0.00 C ATOM 440 CG HIS A 31 2.769 2.692 2.433 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.285 3.601 3.332 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.144 3.123 1.206 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.942 4.541 2.676 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.872 4.274 1.384 1.00 0.00 N ATOM 0 H HIS A 31 0.170 -0.228 2.961 1.00 0.00 H new ATOM 0 HA HIS A 31 0.496 2.382 4.139 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.445 1.031 3.711 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.979 0.763 2.043 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.914 2.650 0.263 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.450 5.384 3.120 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.291 4.832 0.640 1.00 0.00 H new ATOM 452 N GLN A 32 -0.905 2.081 1.252 1.00 0.00 N ATOM 453 CA GLN A 32 -1.554 2.801 0.162 1.00 0.00 C ATOM 454 C GLN A 32 -2.846 3.458 0.638 1.00 0.00 C ATOM 455 O GLN A 32 -3.290 4.458 0.074 1.00 0.00 O ATOM 456 CB GLN A 32 -1.849 1.852 -1.000 1.00 0.00 C ATOM 457 CG GLN A 32 -0.599 1.301 -1.667 1.00 0.00 C ATOM 458 CD GLN A 32 -0.903 0.554 -2.951 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.547 -0.495 -2.934 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.441 1.092 -4.073 1.00 0.00 N ATOM 0 H GLN A 32 -1.124 1.086 1.290 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.875 3.582 -0.180 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.453 1.021 -0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.447 2.377 -1.745 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.085 2.122 -1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.087 0.632 -0.975 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.088 1.963 -4.041 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.615 0.634 -4.968 1.00 0.00 H new ATOM 469 N ARG A 33 -3.445 2.888 1.679 1.00 0.00 N ATOM 470 CA ARG A 33 -4.687 3.418 2.229 1.00 0.00 C ATOM 471 C ARG A 33 -4.573 4.918 2.485 1.00 0.00 C ATOM 472 O ARG A 33 -5.493 5.681 2.190 1.00 0.00 O ATOM 473 CB ARG A 33 -5.043 2.694 3.529 1.00 0.00 C ATOM 474 CG ARG A 33 -5.456 1.245 3.326 1.00 0.00 C ATOM 475 CD ARG A 33 -6.237 0.715 4.519 1.00 0.00 C ATOM 476 NE ARG A 33 -6.866 -0.571 4.233 1.00 0.00 N ATOM 477 CZ ARG A 33 -7.898 -0.718 3.410 1.00 0.00 C ATOM 478 NH1 ARG A 33 -8.413 0.337 2.793 1.00 0.00 N ATOM 479 NH2 ARG A 33 -8.417 -1.921 3.201 1.00 0.00 N ATOM 0 H ARG A 33 -3.091 2.060 2.158 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.479 3.251 1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.185 2.728 4.200 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.855 3.229 4.022 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.065 1.162 2.426 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.569 0.631 3.169 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.567 0.609 5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.002 1.438 4.802 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.492 -1.403 4.690 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.016 1.264 2.950 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.206 0.222 2.161 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.023 -2.735 3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.210 -2.032 2.569 1.00 0.00 H new ATOM 493 N THR A 34 -3.437 5.334 3.036 1.00 0.00 N ATOM 494 CA THR A 34 -3.202 6.741 3.333 1.00 0.00 C ATOM 495 C THR A 34 -3.046 7.555 2.053 1.00 0.00 C ATOM 496 O THR A 34 -3.481 8.705 1.979 1.00 0.00 O ATOM 497 CB THR A 34 -1.946 6.930 4.204 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.842 8.295 4.624 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.693 6.532 3.439 1.00 0.00 C ATOM 0 H THR A 34 -2.665 4.716 3.286 1.00 0.00 H new ATOM 0 HA THR A 34 -4.073 7.097 3.883 1.00 0.00 H new ATOM 0 HB THR A 34 -2.037 6.287 5.080 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.042 8.407 5.179 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.181 6.674 4.074 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.763 5.484 3.146 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.599 7.152 2.548 1.00 0.00 H new ATOM 507 N HIS A 35 -2.423 6.951 1.046 1.00 0.00 N ATOM 508 CA HIS A 35 -2.211 7.620 -0.233 1.00 0.00 C ATOM 509 C HIS A 35 -3.541 7.899 -0.927 1.00 0.00 C ATOM 510 O HIS A 35 -3.703 8.924 -1.590 1.00 0.00 O ATOM 511 CB HIS A 35 -1.320 6.768 -1.137 1.00 0.00 C ATOM 512 CG HIS A 35 0.143 7.048 -0.972 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.736 8.220 -1.390 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.131 6.300 -0.429 1.00 0.00 C ATOM 515 CE1 HIS A 35 2.027 8.181 -1.113 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.293 7.026 -0.529 1.00 0.00 N ATOM 0 H HIS A 35 -2.056 6.000 1.091 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.715 8.571 -0.039 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.506 5.715 -0.928 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.600 6.941 -2.176 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.026 5.316 0.003 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.743 8.960 -1.327 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.211 6.723 -0.205 1.00 0.00 H new