USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 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 171:sc= -0.0214 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.306 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.25! C(o=-6.3!,f=-6!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.73 K(o=-6.3,f=-7.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -53:sc= 0.236 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -2.21 K(o=-2.2,f=-0.65) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 32 GLN : amide:sc=-0.00568 X(o=-0.0057,f=-0.089) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.379 -5.944 -2.434 1.00 0.00 N ATOM 120 CA LYS A 11 10.984 -6.259 -2.151 1.00 0.00 C ATOM 121 C LYS A 11 10.150 -6.232 -3.428 1.00 0.00 C ATOM 122 O LYS A 11 10.267 -5.328 -4.255 1.00 0.00 O ATOM 123 CB LYS A 11 10.412 -5.269 -1.134 1.00 0.00 C ATOM 124 CG LYS A 11 10.574 -5.717 0.308 1.00 0.00 C ATOM 125 CD LYS A 11 10.623 -4.532 1.258 1.00 0.00 C ATOM 126 CE LYS A 11 10.814 -4.979 2.699 1.00 0.00 C ATOM 127 NZ LYS A 11 11.390 -3.898 3.544 1.00 0.00 N ATOM 0 HA LYS A 11 10.942 -7.265 -1.732 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.902 -4.304 -1.263 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.353 -5.119 -1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.746 -6.370 0.582 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.488 -6.302 0.408 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.438 -3.868 0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.700 -3.958 1.173 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.855 -5.291 3.112 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.470 -5.849 2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.504 -4.243 4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.317 -3.618 3.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.752 -3.077 3.540 1.00 0.00 H new ATOM 141 N PRO A 12 9.286 -7.245 -3.593 1.00 0.00 N ATOM 142 CA PRO A 12 8.414 -7.358 -4.766 1.00 0.00 C ATOM 143 C PRO A 12 7.321 -6.295 -4.781 1.00 0.00 C ATOM 144 O PRO A 12 7.116 -5.616 -5.787 1.00 0.00 O ATOM 145 CB PRO A 12 7.801 -8.753 -4.619 1.00 0.00 C ATOM 146 CG PRO A 12 7.854 -9.038 -3.158 1.00 0.00 C ATOM 147 CD PRO A 12 9.094 -8.358 -2.648 1.00 0.00 C ATOM 0 HA PRO A 12 8.963 -7.214 -5.697 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.776 -8.776 -4.990 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.363 -9.494 -5.188 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.965 -8.658 -2.654 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.892 -10.111 -2.971 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.965 -8.000 -1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.950 -9.033 -2.643 1.00 0.00 H new ATOM 155 N TYR A 13 6.624 -6.155 -3.659 1.00 0.00 N ATOM 156 CA TYR A 13 5.550 -5.175 -3.544 1.00 0.00 C ATOM 157 C TYR A 13 6.113 -3.766 -3.388 1.00 0.00 C ATOM 158 O TYR A 13 6.933 -3.509 -2.507 1.00 0.00 O ATOM 159 CB TYR A 13 4.650 -5.512 -2.354 1.00 0.00 C ATOM 160 CG TYR A 13 3.964 -6.854 -2.474 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.793 -6.995 -3.208 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.488 -7.982 -1.854 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.163 -8.219 -3.320 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.866 -9.210 -1.961 1.00 0.00 C ATOM 165 CZ TYR A 13 2.703 -9.324 -2.695 1.00 0.00 C ATOM 166 OH TYR A 13 2.079 -10.546 -2.805 1.00 0.00 O ATOM 0 H TYR A 13 6.783 -6.707 -2.816 1.00 0.00 H new ATOM 0 HA TYR A 13 4.959 -5.211 -4.459 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.247 -5.499 -1.442 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.893 -4.735 -2.250 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.368 -6.132 -3.700 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.398 -7.897 -1.278 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.253 -8.311 -3.894 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.287 -10.076 -1.473 1.00 0.00 H new ATOM 0 HH TYR A 13 2.588 -11.219 -2.307 1.00 0.00 H new ATOM 176 N GLU A 14 5.665 -2.858 -4.249 1.00 0.00 N ATOM 177 CA GLU A 14 6.124 -1.475 -4.207 1.00 0.00 C ATOM 178 C GLU A 14 4.947 -0.508 -4.301 1.00 0.00 C ATOM 179 O GLU A 14 3.972 -0.766 -5.006 1.00 0.00 O ATOM 180 CB GLU A 14 7.111 -1.206 -5.345 1.00 0.00 C ATOM 181 CG GLU A 14 8.566 -1.373 -4.941 1.00 0.00 C ATOM 182 CD GLU A 14 9.438 -1.854 -6.085 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.152 -2.937 -6.635 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.406 -1.145 -6.430 1.00 0.00 O ATOM 0 H GLU A 14 4.985 -3.055 -4.983 1.00 0.00 H new ATOM 0 HA GLU A 14 6.628 -1.316 -3.254 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.892 -1.882 -6.172 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.959 -0.192 -5.714 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.949 -0.421 -4.573 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.631 -2.083 -4.116 1.00 0.00 H new ATOM 191 N CYS A 15 5.046 0.607 -3.584 1.00 0.00 N ATOM 192 CA CYS A 15 3.991 1.613 -3.584 1.00 0.00 C ATOM 193 C CYS A 15 3.981 2.390 -4.897 1.00 0.00 C ATOM 194 O CYS A 15 4.998 2.948 -5.308 1.00 0.00 O ATOM 195 CB CYS A 15 4.176 2.576 -2.410 1.00 0.00 C ATOM 196 SG CYS A 15 2.815 3.770 -2.206 1.00 0.00 S ATOM 0 H CYS A 15 5.847 0.836 -2.995 1.00 0.00 H new ATOM 0 HA CYS A 15 3.035 1.101 -3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.278 1.997 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.108 3.124 -2.547 1.00 0.00 H new ATOM 0 HG CYS A 15 2.963 4.409 -1.084 1.00 0.00 H new ATOM 201 N SER A 16 2.824 2.422 -5.551 1.00 0.00 N ATOM 202 CA SER A 16 2.681 3.127 -6.819 1.00 0.00 C ATOM 203 C SER A 16 2.461 4.619 -6.589 1.00 0.00 C ATOM 204 O SER A 16 2.006 5.335 -7.481 1.00 0.00 O ATOM 205 CB SER A 16 1.516 2.546 -7.622 1.00 0.00 C ATOM 206 OG SER A 16 1.584 2.943 -8.980 1.00 0.00 O ATOM 0 H SER A 16 1.972 1.967 -5.223 1.00 0.00 H new ATOM 0 HA SER A 16 3.603 2.996 -7.385 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.532 1.458 -7.557 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.572 2.877 -7.190 1.00 0.00 H new ATOM 0 HG SER A 16 1.656 3.919 -9.032 1.00 0.00 H new ATOM 212 N GLU A 17 2.788 5.081 -5.386 1.00 0.00 N ATOM 213 CA GLU A 17 2.625 6.487 -5.038 1.00 0.00 C ATOM 214 C GLU A 17 3.976 7.137 -4.753 1.00 0.00 C ATOM 215 O GLU A 17 4.293 8.199 -5.291 1.00 0.00 O ATOM 216 CB GLU A 17 1.711 6.632 -3.820 1.00 0.00 C ATOM 217 CG GLU A 17 0.464 5.766 -3.888 1.00 0.00 C ATOM 218 CD GLU A 17 -0.696 6.465 -4.571 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.824 7.697 -4.407 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.474 5.782 -5.268 1.00 0.00 O ATOM 0 H GLU A 17 3.167 4.502 -4.637 1.00 0.00 H new ATOM 0 HA GLU A 17 2.169 6.994 -5.888 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.273 6.375 -2.922 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.413 7.676 -3.722 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.695 4.845 -4.424 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.168 5.482 -2.878 1.00 0.00 H new ATOM 227 N CYS A 18 4.768 6.493 -3.903 1.00 0.00 N ATOM 228 CA CYS A 18 6.085 7.007 -3.544 1.00 0.00 C ATOM 229 C CYS A 18 7.187 6.080 -4.050 1.00 0.00 C ATOM 230 O CYS A 18 8.240 6.535 -4.494 1.00 0.00 O ATOM 231 CB CYS A 18 6.196 7.170 -2.027 1.00 0.00 C ATOM 232 SG CYS A 18 5.935 5.628 -1.093 1.00 0.00 S ATOM 0 H CYS A 18 4.521 5.613 -3.449 1.00 0.00 H new ATOM 0 HA CYS A 18 6.209 7.981 -4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.183 7.566 -1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.467 7.910 -1.697 1.00 0.00 H new ATOM 0 HG CYS A 18 4.855 5.041 -1.517 1.00 0.00 H new ATOM 237 N GLY A 19 6.935 4.777 -3.979 1.00 0.00 N ATOM 238 CA GLY A 19 7.914 3.806 -4.433 1.00 0.00 C ATOM 239 C GLY A 19 8.367 2.878 -3.324 1.00 0.00 C ATOM 240 O GLY A 19 9.310 2.106 -3.496 1.00 0.00 O ATOM 0 H GLY A 19 6.071 4.376 -3.615 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.487 3.216 -5.244 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.779 4.330 -4.840 1.00 0.00 H new ATOM 244 N LYS A 20 7.696 2.954 -2.180 1.00 0.00 N ATOM 245 CA LYS A 20 8.034 2.115 -1.036 1.00 0.00 C ATOM 246 C LYS A 20 8.152 0.651 -1.451 1.00 0.00 C ATOM 247 O LYS A 20 7.924 0.305 -2.610 1.00 0.00 O ATOM 248 CB LYS A 20 6.977 2.261 0.061 1.00 0.00 C ATOM 249 CG LYS A 20 7.517 2.023 1.461 1.00 0.00 C ATOM 250 CD LYS A 20 6.662 2.710 2.512 1.00 0.00 C ATOM 251 CE LYS A 20 6.811 2.047 3.873 1.00 0.00 C ATOM 252 NZ LYS A 20 7.968 2.594 4.633 1.00 0.00 N ATOM 0 H LYS A 20 6.914 3.589 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 20 8.998 2.444 -0.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.549 3.262 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.166 1.558 -0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.551 0.952 1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.541 2.392 1.525 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.946 3.760 2.584 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.616 2.684 2.206 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.897 2.192 4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.938 0.972 3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.035 2.116 5.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.844 2.434 4.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.835 3.615 4.781 1.00 0.00 H new ATOM 266 N ALA A 21 8.508 -0.203 -0.497 1.00 0.00 N ATOM 267 CA ALA A 21 8.652 -1.628 -0.763 1.00 0.00 C ATOM 268 C ALA A 21 8.092 -2.460 0.386 1.00 0.00 C ATOM 269 O ALA A 21 8.054 -2.010 1.531 1.00 0.00 O ATOM 270 CB ALA A 21 10.114 -1.975 -1.004 1.00 0.00 C ATOM 0 H ALA A 21 8.702 0.068 0.467 1.00 0.00 H new ATOM 0 HA ALA A 21 8.081 -1.864 -1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.207 -3.043 -1.201 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.485 -1.414 -1.862 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.699 -1.717 -0.121 1.00 0.00 H new ATOM 276 N PHE A 22 7.658 -3.677 0.072 1.00 0.00 N ATOM 277 CA PHE A 22 7.097 -4.571 1.078 1.00 0.00 C ATOM 278 C PHE A 22 7.319 -6.031 0.692 1.00 0.00 C ATOM 279 O PHE A 22 7.756 -6.330 -0.420 1.00 0.00 O ATOM 280 CB PHE A 22 5.602 -4.301 1.255 1.00 0.00 C ATOM 281 CG PHE A 22 5.285 -2.867 1.570 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.169 -1.930 0.556 1.00 0.00 C ATOM 283 CD2 PHE A 22 5.104 -2.455 2.881 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.878 -0.610 0.842 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.812 -1.136 3.173 1.00 0.00 C ATOM 286 CZ PHE A 22 4.700 -0.212 2.153 1.00 0.00 C ATOM 0 H PHE A 22 7.684 -4.066 -0.871 1.00 0.00 H new ATOM 0 HA PHE A 22 7.608 -4.381 2.022 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.079 -4.589 0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.219 -4.934 2.056 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.308 -2.235 -0.471 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.192 -3.173 3.683 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.790 0.110 0.042 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.671 -0.828 4.199 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.474 0.819 2.380 1.00 0.00 H new ATOM 296 N ILE A 23 7.017 -6.934 1.618 1.00 0.00 N ATOM 297 CA ILE A 23 7.182 -8.362 1.375 1.00 0.00 C ATOM 298 C ILE A 23 5.862 -9.007 0.969 1.00 0.00 C ATOM 299 O ILE A 23 5.824 -9.867 0.089 1.00 0.00 O ATOM 300 CB ILE A 23 7.733 -9.084 2.619 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.047 -8.441 3.069 1.00 0.00 C ATOM 302 CG2 ILE A 23 7.934 -10.563 2.327 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.332 -8.619 4.544 1.00 0.00 C ATOM 0 H ILE A 23 6.657 -6.702 2.544 1.00 0.00 H new ATOM 0 HA ILE A 23 7.898 -8.463 0.559 1.00 0.00 H new ATOM 0 HB ILE A 23 7.008 -8.988 3.427 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.868 -8.870 2.494 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.019 -7.376 2.838 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.324 -11.060 3.216 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.980 -11.012 2.049 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.642 -10.679 1.507 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.278 -8.138 4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.531 -8.165 5.127 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.393 -9.682 4.777 1.00 0.00 H new ATOM 315 N ARG A 24 4.780 -8.585 1.616 1.00 0.00 N ATOM 316 CA ARG A 24 3.457 -9.122 1.322 1.00 0.00 C ATOM 317 C ARG A 24 2.498 -8.009 0.909 1.00 0.00 C ATOM 318 O ARG A 24 2.472 -6.941 1.519 1.00 0.00 O ATOM 319 CB ARG A 24 2.901 -9.862 2.540 1.00 0.00 C ATOM 320 CG ARG A 24 3.750 -11.046 2.973 1.00 0.00 C ATOM 321 CD ARG A 24 3.448 -12.282 2.139 1.00 0.00 C ATOM 322 NE ARG A 24 2.196 -12.919 2.539 1.00 0.00 N ATOM 323 CZ ARG A 24 2.086 -13.731 3.584 1.00 0.00 C ATOM 324 NH1 ARG A 24 3.146 -14.003 4.332 1.00 0.00 N ATOM 325 NH2 ARG A 24 0.912 -14.273 3.884 1.00 0.00 N ATOM 0 H ARG A 24 4.794 -7.873 2.347 1.00 0.00 H new ATOM 0 HA ARG A 24 3.553 -9.822 0.492 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.816 -9.163 3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.894 -10.211 2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.806 -10.792 2.880 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.566 -11.262 4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.394 -12.005 1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.266 -12.996 2.239 1.00 0.00 H new ATOM 0 HE ARG A 24 1.360 -12.730 1.985 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.050 -13.588 4.106 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.058 -14.627 5.134 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.093 -14.066 3.312 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.828 -14.897 4.687 1.00 0.00 H new ATOM 339 N ASN A 25 1.712 -8.267 -0.132 1.00 0.00 N ATOM 340 CA ASN A 25 0.753 -7.287 -0.627 1.00 0.00 C ATOM 341 C ASN A 25 0.020 -6.611 0.528 1.00 0.00 C ATOM 342 O ASN A 25 -0.008 -5.385 0.626 1.00 0.00 O ATOM 343 CB ASN A 25 -0.255 -7.957 -1.563 1.00 0.00 C ATOM 344 CG ASN A 25 -0.770 -7.010 -2.630 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.963 -7.401 -3.782 1.00 0.00 O ATOM 346 ND2 ASN A 25 -0.995 -5.758 -2.251 1.00 0.00 N ATOM 0 H ASN A 25 1.721 -9.147 -0.649 1.00 0.00 H new ATOM 0 HA ASN A 25 1.302 -6.525 -1.180 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.213 -8.818 -2.040 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.095 -8.333 -0.979 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.342 -5.076 -2.925 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.821 -5.478 -1.286 1.00 0.00 H new ATOM 353 N SER A 26 -0.572 -7.421 1.400 1.00 0.00 N ATOM 354 CA SER A 26 -1.309 -6.902 2.547 1.00 0.00 C ATOM 355 C SER A 26 -0.592 -5.699 3.153 1.00 0.00 C ATOM 356 O SER A 26 -1.227 -4.722 3.551 1.00 0.00 O ATOM 357 CB SER A 26 -1.481 -7.993 3.605 1.00 0.00 C ATOM 358 OG SER A 26 -2.302 -9.044 3.125 1.00 0.00 O ATOM 0 H SER A 26 -0.556 -8.439 1.334 1.00 0.00 H new ATOM 0 HA SER A 26 -2.292 -6.582 2.202 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.505 -8.389 3.886 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.922 -7.565 4.505 1.00 0.00 H new ATOM 0 HG SER A 26 -2.395 -9.729 3.819 1.00 0.00 H new ATOM 364 N GLN A 27 0.733 -5.778 3.218 1.00 0.00 N ATOM 365 CA GLN A 27 1.535 -4.696 3.776 1.00 0.00 C ATOM 366 C GLN A 27 1.421 -3.437 2.923 1.00 0.00 C ATOM 367 O GLN A 27 1.127 -2.354 3.431 1.00 0.00 O ATOM 368 CB GLN A 27 3.001 -5.123 3.883 1.00 0.00 C ATOM 369 CG GLN A 27 3.193 -6.481 4.536 1.00 0.00 C ATOM 370 CD GLN A 27 4.508 -6.590 5.282 1.00 0.00 C ATOM 371 OE1 GLN A 27 5.557 -6.188 4.776 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.460 -7.134 6.492 1.00 0.00 N ATOM 0 H GLN A 27 1.273 -6.579 2.892 1.00 0.00 H new ATOM 0 HA GLN A 27 1.155 -4.472 4.773 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.438 -5.144 2.885 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.548 -4.374 4.455 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.371 -6.667 5.227 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.148 -7.257 3.772 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.569 -7.454 6.873 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.314 -7.232 7.041 1.00 0.00 H new ATOM 381 N LEU A 28 1.655 -3.586 1.624 1.00 0.00 N ATOM 382 CA LEU A 28 1.578 -2.460 0.699 1.00 0.00 C ATOM 383 C LEU A 28 0.223 -1.766 0.798 1.00 0.00 C ATOM 384 O LEU A 28 0.149 -0.560 1.038 1.00 0.00 O ATOM 385 CB LEU A 28 1.817 -2.936 -0.735 1.00 0.00 C ATOM 386 CG LEU A 28 1.493 -1.929 -1.839 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.225 -0.618 -1.597 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.853 -2.498 -3.203 1.00 0.00 C ATOM 0 H LEU A 28 1.900 -4.475 1.187 1.00 0.00 H new ATOM 0 HA LEU A 28 2.353 -1.744 0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.863 -3.226 -0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.221 -3.833 -0.903 1.00 0.00 H new ATOM 0 HG LEU A 28 0.421 -1.732 -1.821 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.982 0.086 -2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.918 -0.202 -0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.300 -0.798 -1.587 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.615 -1.767 -3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.919 -2.725 -3.233 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.283 -3.410 -3.379 1.00 0.00 H new ATOM 400 N ILE A 29 -0.845 -2.534 0.613 1.00 0.00 N ATOM 401 CA ILE A 29 -2.196 -1.993 0.684 1.00 0.00 C ATOM 402 C ILE A 29 -2.360 -1.083 1.897 1.00 0.00 C ATOM 403 O ILE A 29 -2.848 0.041 1.781 1.00 0.00 O ATOM 404 CB ILE A 29 -3.249 -3.116 0.753 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.172 -3.994 -0.498 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.643 -2.526 0.908 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.883 -5.321 -0.349 1.00 0.00 C ATOM 0 H ILE A 29 -0.801 -3.533 0.413 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.353 -1.414 -0.226 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.040 -3.737 1.624 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.604 -3.452 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.125 -4.177 -0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.376 -3.332 0.955 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.690 -1.939 1.825 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.864 -1.885 0.055 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.787 -5.891 -1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.437 -5.883 0.471 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.938 -5.147 -0.138 1.00 0.00 H new ATOM 419 N VAL A 30 -1.949 -1.577 3.061 1.00 0.00 N ATOM 420 CA VAL A 30 -2.048 -0.807 4.295 1.00 0.00 C ATOM 421 C VAL A 30 -1.340 0.537 4.162 1.00 0.00 C ATOM 422 O VAL A 30 -1.779 1.540 4.726 1.00 0.00 O ATOM 423 CB VAL A 30 -1.446 -1.577 5.486 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.477 -0.723 6.744 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.187 -2.887 5.702 1.00 0.00 C ATOM 0 H VAL A 30 -1.545 -2.506 3.175 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.109 -0.639 4.480 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.405 -1.808 5.259 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.048 -1.283 7.575 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.897 0.186 6.581 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.508 -0.459 6.979 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.749 -3.418 6.547 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.237 -2.681 5.908 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.107 -3.502 4.806 1.00 0.00 H new ATOM 435 N HIS A 31 -0.242 0.550 3.413 1.00 0.00 N ATOM 436 CA HIS A 31 0.526 1.772 3.205 1.00 0.00 C ATOM 437 C HIS A 31 -0.090 2.620 2.096 1.00 0.00 C ATOM 438 O HIS A 31 0.178 3.817 1.997 1.00 0.00 O ATOM 439 CB HIS A 31 1.977 1.435 2.859 1.00 0.00 C ATOM 440 CG HIS A 31 2.809 2.636 2.530 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.507 3.350 3.481 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.055 3.246 1.347 1.00 0.00 C ATOM 443 CE1 HIS A 31 4.145 4.349 2.897 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.887 4.308 1.602 1.00 0.00 N ATOM 0 H HIS A 31 0.136 -0.271 2.940 1.00 0.00 H new ATOM 0 HA HIS A 31 0.505 2.346 4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.430 0.909 3.700 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.990 0.751 2.011 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.669 2.952 0.382 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.771 5.075 3.394 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.247 4.960 0.905 1.00 0.00 H new ATOM 452 N GLN A 32 -0.915 1.990 1.266 1.00 0.00 N ATOM 453 CA GLN A 32 -1.567 2.687 0.164 1.00 0.00 C ATOM 454 C GLN A 32 -2.865 3.341 0.625 1.00 0.00 C ATOM 455 O GLN A 32 -3.374 4.257 -0.021 1.00 0.00 O ATOM 456 CB GLN A 32 -1.851 1.717 -0.984 1.00 0.00 C ATOM 457 CG GLN A 32 -0.597 1.216 -1.682 1.00 0.00 C ATOM 458 CD GLN A 32 -0.899 0.503 -2.985 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.699 -0.433 -3.023 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.259 0.942 -4.063 1.00 0.00 N ATOM 0 H GLN A 32 -1.147 0.999 1.336 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.893 3.468 -0.188 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.407 0.863 -0.598 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.491 2.210 -1.715 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.066 2.059 -1.879 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.062 0.538 -1.017 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.395 1.721 -3.986 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.422 0.501 -4.968 1.00 0.00 H new ATOM 469 N ARG A 33 -3.396 2.864 1.746 1.00 0.00 N ATOM 470 CA ARG A 33 -4.636 3.402 2.294 1.00 0.00 C ATOM 471 C ARG A 33 -4.518 4.904 2.534 1.00 0.00 C ATOM 472 O ARG A 33 -5.477 5.652 2.342 1.00 0.00 O ATOM 473 CB ARG A 33 -4.992 2.691 3.601 1.00 0.00 C ATOM 474 CG ARG A 33 -5.266 1.206 3.431 1.00 0.00 C ATOM 475 CD ARG A 33 -5.982 0.630 4.643 1.00 0.00 C ATOM 476 NE ARG A 33 -7.342 1.146 4.773 1.00 0.00 N ATOM 477 CZ ARG A 33 -7.654 2.224 5.482 1.00 0.00 C ATOM 478 NH1 ARG A 33 -6.708 2.897 6.123 1.00 0.00 N ATOM 479 NH2 ARG A 33 -8.915 2.632 5.552 1.00 0.00 N ATOM 0 H ARG A 33 -2.987 2.106 2.293 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.430 3.230 1.567 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.175 2.822 4.310 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.871 3.167 4.036 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.872 1.046 2.539 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.326 0.677 3.277 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.013 -0.457 4.563 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.417 0.867 5.544 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.093 0.651 4.293 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.738 2.587 6.072 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.951 3.725 6.667 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.646 2.117 5.061 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.153 3.460 6.097 1.00 0.00 H new ATOM 493 N THR A 34 -3.335 5.339 2.958 1.00 0.00 N ATOM 494 CA THR A 34 -3.092 6.750 3.227 1.00 0.00 C ATOM 495 C THR A 34 -2.848 7.522 1.935 1.00 0.00 C ATOM 496 O THR A 34 -3.078 8.730 1.868 1.00 0.00 O ATOM 497 CB THR A 34 -1.883 6.944 4.162 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.759 8.324 4.523 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.601 6.471 3.495 1.00 0.00 C ATOM 0 H THR A 34 -2.531 4.734 3.122 1.00 0.00 H new ATOM 0 HA THR A 34 -3.986 7.137 3.716 1.00 0.00 H new ATOM 0 HB THR A 34 -2.047 6.348 5.060 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.989 8.438 5.119 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.238 6.618 4.175 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.688 5.413 3.249 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.433 7.043 2.582 1.00 0.00 H new ATOM 507 N HIS A 35 -2.381 6.818 0.909 1.00 0.00 N ATOM 508 CA HIS A 35 -2.107 7.437 -0.383 1.00 0.00 C ATOM 509 C HIS A 35 -3.388 7.585 -1.197 1.00 0.00 C ATOM 510 O HIS A 35 -3.347 7.908 -2.384 1.00 0.00 O ATOM 511 CB HIS A 35 -1.085 6.610 -1.163 1.00 0.00 C ATOM 512 CG HIS A 35 0.336 6.989 -0.879 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.894 8.179 -1.293 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.313 6.327 -0.215 1.00 0.00 C ATOM 515 CE1 HIS A 35 2.154 8.233 -0.898 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.432 7.122 -0.242 1.00 0.00 N ATOM 0 H HIS A 35 -2.184 5.818 0.947 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.696 8.430 -0.202 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.226 5.556 -0.925 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.276 6.724 -2.230 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.228 5.355 0.249 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.839 9.047 -1.081 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.333 6.891 0.177 1.00 0.00 H new