USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=9 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 135:sc= 0.144 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.397 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -2.26 F(o=-4.8,f=-4.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.68 K(o=-4.2,f=-5!) USER MOD Single : A 11 LYS NZ :NH3+ 143:sc= -0.857 (180deg=-1.39) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 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= -0.871 F(o=-2.8!,f=-0.87) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.393 -6.004 -1.758 1.00 0.00 N ATOM 120 CA LYS A 11 10.961 -6.223 -1.588 1.00 0.00 C ATOM 121 C LYS A 11 10.256 -6.285 -2.940 1.00 0.00 C ATOM 122 O LYS A 11 10.445 -5.430 -3.805 1.00 0.00 O ATOM 123 CB LYS A 11 10.352 -5.110 -0.733 1.00 0.00 C ATOM 124 CG LYS A 11 10.292 -5.444 0.747 1.00 0.00 C ATOM 125 CD LYS A 11 11.655 -5.311 1.404 1.00 0.00 C ATOM 126 CE LYS A 11 11.875 -3.910 1.955 1.00 0.00 C ATOM 127 NZ LYS A 11 12.545 -3.023 0.964 1.00 0.00 N ATOM 0 HA LYS A 11 10.822 -7.178 -1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.935 -4.199 -0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.344 -4.899 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.582 -4.781 1.242 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.922 -6.461 0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.743 -6.038 2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.434 -5.544 0.678 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.916 -3.477 2.240 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.481 -3.966 2.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.155 -2.062 1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.567 -2.998 1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.382 -3.389 0.004 1.00 0.00 H new ATOM 141 N PRO A 12 9.423 -7.319 -3.127 1.00 0.00 N ATOM 142 CA PRO A 12 8.671 -7.515 -4.370 1.00 0.00 C ATOM 143 C PRO A 12 7.575 -6.472 -4.555 1.00 0.00 C ATOM 144 O PRO A 12 7.462 -5.858 -5.617 1.00 0.00 O ATOM 145 CB PRO A 12 8.060 -8.908 -4.199 1.00 0.00 C ATOM 146 CG PRO A 12 7.972 -9.105 -2.725 1.00 0.00 C ATOM 147 CD PRO A 12 9.150 -8.376 -2.139 1.00 0.00 C ATOM 0 HA PRO A 12 9.307 -7.418 -5.250 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.077 -8.969 -4.666 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.682 -9.673 -4.664 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.034 -8.710 -2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.002 -10.164 -2.470 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.918 -7.960 -1.159 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.007 -9.036 -2.010 1.00 0.00 H new ATOM 155 N TYR A 13 6.771 -6.275 -3.517 1.00 0.00 N ATOM 156 CA TYR A 13 5.682 -5.306 -3.567 1.00 0.00 C ATOM 157 C TYR A 13 6.216 -3.880 -3.475 1.00 0.00 C ATOM 158 O TYR A 13 7.052 -3.573 -2.626 1.00 0.00 O ATOM 159 CB TYR A 13 4.689 -5.565 -2.432 1.00 0.00 C ATOM 160 CG TYR A 13 4.055 -6.936 -2.482 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.957 -7.186 -3.296 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.555 -7.983 -1.717 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.374 -8.437 -3.344 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.979 -9.238 -1.760 1.00 0.00 C ATOM 165 CZ TYR A 13 2.889 -9.460 -2.575 1.00 0.00 C ATOM 166 OH TYR A 13 2.311 -10.708 -2.622 1.00 0.00 O ATOM 0 H TYR A 13 6.852 -6.773 -2.631 1.00 0.00 H new ATOM 0 HA TYR A 13 5.170 -5.422 -4.523 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.202 -5.446 -1.478 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.904 -4.810 -2.468 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.553 -6.388 -3.901 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.409 -7.813 -1.078 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.519 -8.614 -3.980 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.380 -10.041 -1.159 1.00 0.00 H new ATOM 0 HH TYR A 13 2.794 -11.315 -2.023 1.00 0.00 H new ATOM 176 N GLU A 14 5.727 -3.014 -4.357 1.00 0.00 N ATOM 177 CA GLU A 14 6.156 -1.620 -4.376 1.00 0.00 C ATOM 178 C GLU A 14 4.955 -0.684 -4.476 1.00 0.00 C ATOM 179 O GLU A 14 3.947 -1.012 -5.102 1.00 0.00 O ATOM 180 CB GLU A 14 7.108 -1.373 -5.548 1.00 0.00 C ATOM 181 CG GLU A 14 8.575 -1.531 -5.184 1.00 0.00 C ATOM 182 CD GLU A 14 9.414 -2.026 -6.346 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.545 -1.283 -7.342 1.00 0.00 O ATOM 184 OE2 GLU A 14 9.940 -3.155 -6.261 1.00 0.00 O ATOM 0 H GLU A 14 5.034 -3.252 -5.067 1.00 0.00 H new ATOM 0 HA GLU A 14 6.679 -1.414 -3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.866 -2.065 -6.354 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.944 -0.366 -5.932 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.966 -0.573 -4.841 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.666 -2.229 -4.352 1.00 0.00 H new ATOM 191 N CYS A 15 5.071 0.485 -3.853 1.00 0.00 N ATOM 192 CA CYS A 15 3.997 1.470 -3.869 1.00 0.00 C ATOM 193 C CYS A 15 3.962 2.216 -5.199 1.00 0.00 C ATOM 194 O CYS A 15 4.969 2.773 -5.636 1.00 0.00 O ATOM 195 CB CYS A 15 4.171 2.464 -2.719 1.00 0.00 C ATOM 196 SG CYS A 15 2.731 3.546 -2.447 1.00 0.00 S ATOM 0 H CYS A 15 5.899 0.772 -3.331 1.00 0.00 H new ATOM 0 HA CYS A 15 3.052 0.941 -3.744 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.374 1.911 -1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.045 3.084 -2.918 1.00 0.00 H new ATOM 0 HG CYS A 15 2.476 3.617 -1.174 1.00 0.00 H new ATOM 201 N SER A 16 2.797 2.222 -5.839 1.00 0.00 N ATOM 202 CA SER A 16 2.632 2.896 -7.121 1.00 0.00 C ATOM 203 C SER A 16 2.379 4.387 -6.922 1.00 0.00 C ATOM 204 O SER A 16 1.975 5.088 -7.850 1.00 0.00 O ATOM 205 CB SER A 16 1.476 2.271 -7.904 1.00 0.00 C ATOM 206 OG SER A 16 0.248 2.427 -7.214 1.00 0.00 O ATOM 0 H SER A 16 1.953 1.767 -5.490 1.00 0.00 H new ATOM 0 HA SER A 16 3.554 2.774 -7.689 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.406 2.736 -8.887 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.673 1.211 -8.066 1.00 0.00 H new ATOM 0 HG SER A 16 -0.475 2.020 -7.736 1.00 0.00 H new ATOM 212 N GLU A 17 2.620 4.865 -5.705 1.00 0.00 N ATOM 213 CA GLU A 17 2.417 6.273 -5.384 1.00 0.00 C ATOM 214 C GLU A 17 3.751 6.974 -5.145 1.00 0.00 C ATOM 215 O GLU A 17 3.977 8.085 -5.625 1.00 0.00 O ATOM 216 CB GLU A 17 1.526 6.414 -4.148 1.00 0.00 C ATOM 217 CG GLU A 17 0.263 5.571 -4.209 1.00 0.00 C ATOM 218 CD GLU A 17 -0.899 6.307 -4.846 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.694 6.934 -5.907 1.00 0.00 O ATOM 220 OE2 GLU A 17 -2.014 6.257 -4.285 1.00 0.00 O ATOM 0 H GLU A 17 2.956 4.299 -4.926 1.00 0.00 H new ATOM 0 HA GLU A 17 1.925 6.746 -6.234 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.098 6.133 -3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.248 7.461 -4.028 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.465 4.661 -4.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.014 5.265 -3.200 1.00 0.00 H new ATOM 227 N CYS A 18 4.633 6.317 -4.399 1.00 0.00 N ATOM 228 CA CYS A 18 5.945 6.875 -4.094 1.00 0.00 C ATOM 229 C CYS A 18 7.056 5.932 -4.546 1.00 0.00 C ATOM 230 O CYS A 18 8.108 6.372 -5.009 1.00 0.00 O ATOM 231 CB CYS A 18 6.070 7.147 -2.594 1.00 0.00 C ATOM 232 SG CYS A 18 5.878 5.665 -1.551 1.00 0.00 S ATOM 0 H CYS A 18 4.462 5.396 -3.994 1.00 0.00 H new ATOM 0 HA CYS A 18 6.048 7.815 -4.637 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.045 7.593 -2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.318 7.882 -2.305 1.00 0.00 H new ATOM 0 HG CYS A 18 4.810 5.017 -1.910 1.00 0.00 H new ATOM 237 N GLY A 19 6.813 4.632 -4.409 1.00 0.00 N ATOM 238 CA GLY A 19 7.802 3.647 -4.808 1.00 0.00 C ATOM 239 C GLY A 19 8.269 2.792 -3.647 1.00 0.00 C ATOM 240 O GLY A 19 9.230 2.032 -3.773 1.00 0.00 O ATOM 0 H GLY A 19 5.950 4.243 -4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.380 3.005 -5.581 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.659 4.155 -5.249 1.00 0.00 H new ATOM 244 N LYS A 20 7.590 2.916 -2.512 1.00 0.00 N ATOM 245 CA LYS A 20 7.941 2.149 -1.322 1.00 0.00 C ATOM 246 C LYS A 20 8.101 0.669 -1.657 1.00 0.00 C ATOM 247 O LYS A 20 7.934 0.262 -2.806 1.00 0.00 O ATOM 248 CB LYS A 20 6.871 2.326 -0.243 1.00 0.00 C ATOM 249 CG LYS A 20 7.383 2.083 1.167 1.00 0.00 C ATOM 250 CD LYS A 20 6.629 2.921 2.186 1.00 0.00 C ATOM 251 CE LYS A 20 6.950 2.489 3.609 1.00 0.00 C ATOM 252 NZ LYS A 20 8.227 3.082 4.094 1.00 0.00 N ATOM 0 H LYS A 20 6.793 3.541 -2.391 1.00 0.00 H new ATOM 0 HA LYS A 20 8.893 2.523 -0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.468 3.337 -0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.047 1.641 -0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.280 1.027 1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.446 2.320 1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.887 3.972 2.057 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.557 2.832 2.010 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.137 2.787 4.271 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.015 1.402 3.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.410 2.764 5.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.007 2.778 3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.157 4.119 4.077 1.00 0.00 H new ATOM 266 N ALA A 21 8.422 -0.130 -0.645 1.00 0.00 N ATOM 267 CA ALA A 21 8.600 -1.564 -0.831 1.00 0.00 C ATOM 268 C ALA A 21 8.075 -2.343 0.370 1.00 0.00 C ATOM 269 O ALA A 21 8.066 -1.840 1.494 1.00 0.00 O ATOM 270 CB ALA A 21 10.068 -1.887 -1.070 1.00 0.00 C ATOM 0 H ALA A 21 8.564 0.192 0.312 1.00 0.00 H new ATOM 0 HA ALA A 21 8.025 -1.866 -1.707 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.186 -2.962 -1.207 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.414 -1.367 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.656 -1.564 -0.211 1.00 0.00 H new ATOM 276 N PHE A 22 7.636 -3.574 0.125 1.00 0.00 N ATOM 277 CA PHE A 22 7.106 -4.422 1.187 1.00 0.00 C ATOM 278 C PHE A 22 7.386 -5.894 0.897 1.00 0.00 C ATOM 279 O PHE A 22 7.845 -6.247 -0.189 1.00 0.00 O ATOM 280 CB PHE A 22 5.601 -4.198 1.344 1.00 0.00 C ATOM 281 CG PHE A 22 5.233 -2.769 1.624 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.149 -1.847 0.593 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.971 -2.348 2.917 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.810 -0.531 0.847 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.631 -1.034 3.177 1.00 0.00 C ATOM 286 CZ PHE A 22 4.552 -0.124 2.141 1.00 0.00 C ATOM 0 H PHE A 22 7.637 -4.006 -0.799 1.00 0.00 H new ATOM 0 HA PHE A 22 7.605 -4.152 2.118 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.097 -4.523 0.434 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.231 -4.826 2.155 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.351 -2.160 -0.421 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.033 -3.055 3.731 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.747 0.178 0.034 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.427 -0.719 4.190 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.289 0.904 2.343 1.00 0.00 H new ATOM 296 N ILE A 23 7.107 -6.746 1.877 1.00 0.00 N ATOM 297 CA ILE A 23 7.327 -8.179 1.728 1.00 0.00 C ATOM 298 C ILE A 23 6.037 -8.898 1.347 1.00 0.00 C ATOM 299 O ILE A 23 6.050 -9.837 0.551 1.00 0.00 O ATOM 300 CB ILE A 23 7.884 -8.801 3.023 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.195 -8.118 3.419 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.093 -10.297 2.845 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.616 -8.401 4.844 1.00 0.00 C ATOM 0 H ILE A 23 6.728 -6.469 2.783 1.00 0.00 H new ATOM 0 HA ILE A 23 8.059 -8.304 0.930 1.00 0.00 H new ATOM 0 HB ILE A 23 7.160 -8.648 3.823 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.985 -8.446 2.743 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.089 -7.041 3.287 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.487 -10.722 3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.142 -10.771 2.604 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.801 -10.472 2.035 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.553 -7.885 5.056 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.845 -8.048 5.528 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.754 -9.474 4.976 1.00 0.00 H new ATOM 315 N ARG A 24 4.925 -8.448 1.918 1.00 0.00 N ATOM 316 CA ARG A 24 3.626 -9.047 1.638 1.00 0.00 C ATOM 317 C ARG A 24 2.645 -8.000 1.119 1.00 0.00 C ATOM 318 O ARG A 24 2.558 -6.897 1.656 1.00 0.00 O ATOM 319 CB ARG A 24 3.063 -9.710 2.897 1.00 0.00 C ATOM 320 CG ARG A 24 4.003 -10.729 3.520 1.00 0.00 C ATOM 321 CD ARG A 24 3.236 -11.814 4.260 1.00 0.00 C ATOM 322 NE ARG A 24 4.012 -13.045 4.383 1.00 0.00 N ATOM 323 CZ ARG A 24 4.257 -13.864 3.366 1.00 0.00 C ATOM 324 NH1 ARG A 24 3.790 -13.583 2.157 1.00 0.00 N ATOM 325 NH2 ARG A 24 4.971 -14.966 3.557 1.00 0.00 N ATOM 0 H ARG A 24 4.898 -7.670 2.578 1.00 0.00 H new ATOM 0 HA ARG A 24 3.763 -9.805 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.837 -8.939 3.633 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.122 -10.200 2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.618 -11.182 2.742 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.681 -10.226 4.210 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.967 -11.454 5.253 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.305 -12.023 3.733 1.00 0.00 H new ATOM 0 HE ARG A 24 4.386 -13.289 5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.241 -12.736 2.006 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.980 -14.213 1.378 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.332 -15.185 4.485 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.158 -15.594 2.775 1.00 0.00 H new ATOM 339 N ASN A 25 1.908 -8.354 0.071 1.00 0.00 N ATOM 340 CA ASN A 25 0.934 -7.445 -0.521 1.00 0.00 C ATOM 341 C ASN A 25 0.135 -6.724 0.561 1.00 0.00 C ATOM 342 O ASN A 25 0.085 -5.495 0.595 1.00 0.00 O ATOM 343 CB ASN A 25 -0.014 -8.211 -1.446 1.00 0.00 C ATOM 344 CG ASN A 25 -0.567 -7.340 -2.558 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.885 -6.094 -2.230 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -0.705 -7.784 -3.698 1.00 0.00 N flip ATOM 0 H ASN A 25 1.967 -9.264 -0.386 1.00 0.00 H new ATOM 0 HA ASN A 25 1.477 -6.701 -1.104 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.514 -9.059 -1.881 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.840 -8.616 -0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.447 -8.749 -3.904 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.077 -7.187 -4.436 1.00 0.00 H new ATOM 353 N SER A 26 -0.488 -7.499 1.444 1.00 0.00 N ATOM 354 CA SER A 26 -1.287 -6.935 2.525 1.00 0.00 C ATOM 355 C SER A 26 -0.575 -5.747 3.164 1.00 0.00 C ATOM 356 O SER A 26 -1.210 -4.771 3.562 1.00 0.00 O ATOM 357 CB SER A 26 -1.576 -8.001 3.584 1.00 0.00 C ATOM 358 OG SER A 26 -2.616 -8.867 3.165 1.00 0.00 O ATOM 0 H SER A 26 -0.454 -8.518 1.432 1.00 0.00 H new ATOM 0 HA SER A 26 -2.230 -6.587 2.103 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.673 -8.580 3.778 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.854 -7.520 4.522 1.00 0.00 H new ATOM 0 HG SER A 26 -2.780 -9.540 3.858 1.00 0.00 H new ATOM 364 N GLN A 27 0.747 -5.838 3.259 1.00 0.00 N ATOM 365 CA GLN A 27 1.546 -4.771 3.850 1.00 0.00 C ATOM 366 C GLN A 27 1.482 -3.508 2.999 1.00 0.00 C ATOM 367 O GLN A 27 1.309 -2.404 3.519 1.00 0.00 O ATOM 368 CB GLN A 27 3.000 -5.221 4.008 1.00 0.00 C ATOM 369 CG GLN A 27 3.156 -6.505 4.807 1.00 0.00 C ATOM 370 CD GLN A 27 3.319 -6.252 6.293 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.615 -5.425 6.874 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.251 -6.963 6.916 1.00 0.00 N ATOM 0 H GLN A 27 1.288 -6.640 2.934 1.00 0.00 H new ATOM 0 HA GLN A 27 1.134 -4.545 4.834 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.437 -5.363 3.020 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.566 -4.428 4.496 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.284 -7.138 4.644 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.022 -7.055 4.439 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.811 -7.637 6.395 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.407 -6.835 7.916 1.00 0.00 H new ATOM 381 N LEU A 28 1.624 -3.675 1.689 1.00 0.00 N ATOM 382 CA LEU A 28 1.583 -2.547 0.764 1.00 0.00 C ATOM 383 C LEU A 28 0.210 -1.883 0.777 1.00 0.00 C ATOM 384 O LEU A 28 0.094 -0.680 1.015 1.00 0.00 O ATOM 385 CB LEU A 28 1.925 -3.011 -0.653 1.00 0.00 C ATOM 386 CG LEU A 28 1.451 -2.104 -1.789 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.111 -0.737 -1.690 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.742 -2.743 -3.138 1.00 0.00 C ATOM 0 H LEU A 28 1.769 -4.581 1.243 1.00 0.00 H new ATOM 0 HA LEU A 28 2.323 -1.815 1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.007 -3.118 -0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.496 -4.002 -0.803 1.00 0.00 H new ATOM 0 HG LEU A 28 0.373 -1.972 -1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.762 -0.105 -2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.851 -0.276 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.193 -0.850 -1.755 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.398 -2.084 -3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.815 -2.906 -3.240 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.222 -3.698 -3.208 1.00 0.00 H new ATOM 400 N ILE A 29 -0.827 -2.674 0.522 1.00 0.00 N ATOM 401 CA ILE A 29 -2.192 -2.163 0.507 1.00 0.00 C ATOM 402 C ILE A 29 -2.435 -1.212 1.674 1.00 0.00 C ATOM 403 O ILE A 29 -2.949 -0.108 1.493 1.00 0.00 O ATOM 404 CB ILE A 29 -3.222 -3.306 0.568 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.059 -4.233 -0.639 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.634 -2.744 0.624 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.747 -5.569 -0.471 1.00 0.00 C ATOM 0 H ILE A 29 -0.748 -3.671 0.323 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.317 -1.623 -0.431 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.047 -3.886 1.474 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.457 -3.737 -1.524 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.997 -4.400 -0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.351 -3.564 0.667 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.743 -2.121 1.512 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.822 -2.144 -0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.590 -6.174 -1.364 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.333 -6.085 0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.815 -5.412 -0.323 1.00 0.00 H new ATOM 419 N VAL A 30 -2.060 -1.647 2.873 1.00 0.00 N ATOM 420 CA VAL A 30 -2.235 -0.834 4.071 1.00 0.00 C ATOM 421 C VAL A 30 -1.549 0.520 3.921 1.00 0.00 C ATOM 422 O VAL A 30 -2.066 1.543 4.370 1.00 0.00 O ATOM 423 CB VAL A 30 -1.677 -1.544 5.318 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.870 -0.682 6.555 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.337 -2.903 5.497 1.00 0.00 C ATOM 0 H VAL A 30 -1.633 -2.558 3.041 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.307 -0.683 4.197 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.607 -1.700 5.177 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.469 -1.201 7.426 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.346 0.265 6.424 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.933 -0.491 6.703 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.931 -3.391 6.383 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.413 -2.772 5.616 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.141 -3.521 4.621 1.00 0.00 H new ATOM 435 N HIS A 31 -0.381 0.518 3.286 1.00 0.00 N ATOM 436 CA HIS A 31 0.377 1.746 3.075 1.00 0.00 C ATOM 437 C HIS A 31 -0.277 2.610 2.001 1.00 0.00 C ATOM 438 O HIS A 31 -0.048 3.818 1.939 1.00 0.00 O ATOM 439 CB HIS A 31 1.817 1.421 2.677 1.00 0.00 C ATOM 440 CG HIS A 31 2.602 2.618 2.238 1.00 0.00 C ATOM 441 ND1 HIS A 31 2.954 3.041 1.002 1.00 0.00 N flip ATOM 442 CD2 HIS A 31 3.126 3.539 3.120 1.00 0.00 C flip ATOM 443 CE1 HIS A 31 3.675 4.200 1.157 1.00 0.00 C flip ATOM 444 NE2 HIS A 31 3.764 4.479 2.445 1.00 0.00 N flip ATOM 0 H HIS A 31 0.061 -0.320 2.909 1.00 0.00 H new ATOM 0 HA HIS A 31 0.384 2.304 4.011 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.323 0.956 3.523 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.806 0.688 1.870 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.030 3.499 4.195 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.100 4.787 0.356 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.244 5.283 2.850 1.00 0.00 H new ATOM 452 N GLN A 32 -1.091 1.983 1.158 1.00 0.00 N ATOM 453 CA GLN A 32 -1.776 2.695 0.085 1.00 0.00 C ATOM 454 C GLN A 32 -3.010 3.418 0.614 1.00 0.00 C ATOM 455 O GLN A 32 -3.535 4.325 -0.033 1.00 0.00 O ATOM 456 CB GLN A 32 -2.177 1.723 -1.026 1.00 0.00 C ATOM 457 CG GLN A 32 -0.997 1.193 -1.825 1.00 0.00 C ATOM 458 CD GLN A 32 -1.415 0.588 -3.151 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.349 -0.213 -3.214 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.725 0.968 -4.219 1.00 0.00 N ATOM 0 H GLN A 32 -1.292 0.984 1.197 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.089 3.437 -0.322 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.714 0.883 -0.586 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.869 2.224 -1.704 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.292 2.004 -2.006 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.473 0.441 -1.236 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.041 1.634 -4.121 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.961 0.594 -5.138 1.00 0.00 H new ATOM 469 N ARG A 33 -3.468 3.011 1.793 1.00 0.00 N ATOM 470 CA ARG A 33 -4.642 3.620 2.408 1.00 0.00 C ATOM 471 C ARG A 33 -4.396 5.096 2.706 1.00 0.00 C ATOM 472 O ARG A 33 -5.308 5.919 2.621 1.00 0.00 O ATOM 473 CB ARG A 33 -5.009 2.882 3.698 1.00 0.00 C ATOM 474 CG ARG A 33 -5.349 1.417 3.485 1.00 0.00 C ATOM 475 CD ARG A 33 -5.995 0.810 4.721 1.00 0.00 C ATOM 476 NE ARG A 33 -7.434 1.058 4.764 1.00 0.00 N ATOM 477 CZ ARG A 33 -7.980 2.115 5.355 1.00 0.00 C ATOM 478 NH1 ARG A 33 -7.211 3.018 5.948 1.00 0.00 N ATOM 479 NH2 ARG A 33 -9.297 2.271 5.352 1.00 0.00 N ATOM 0 H ARG A 33 -3.045 2.263 2.342 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.471 3.543 1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.177 2.955 4.398 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.860 3.380 4.162 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.024 1.319 2.635 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.443 0.864 3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.812 -0.264 4.735 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.529 1.225 5.615 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.053 0.383 4.316 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.198 2.902 5.951 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.633 3.829 6.401 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.891 1.579 4.896 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.715 3.083 5.806 1.00 0.00 H new ATOM 493 N THR A 34 -3.157 5.425 3.057 1.00 0.00 N ATOM 494 CA THR A 34 -2.791 6.801 3.370 1.00 0.00 C ATOM 495 C THR A 34 -2.704 7.647 2.105 1.00 0.00 C ATOM 496 O THR A 34 -2.997 8.843 2.125 1.00 0.00 O ATOM 497 CB THR A 34 -1.443 6.869 4.113 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.214 8.199 4.592 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.300 6.449 3.201 1.00 0.00 C ATOM 0 H THR A 34 -2.390 4.757 3.132 1.00 0.00 H new ATOM 0 HA THR A 34 -3.574 7.197 4.017 1.00 0.00 H new ATOM 0 HB THR A 34 -1.484 6.181 4.958 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.356 8.233 5.064 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.641 6.505 3.748 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.462 5.426 2.862 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.259 7.115 2.339 1.00 0.00 H new ATOM 507 N HIS A 35 -2.300 7.020 1.005 1.00 0.00 N ATOM 508 CA HIS A 35 -2.175 7.716 -0.271 1.00 0.00 C ATOM 509 C HIS A 35 -3.550 8.042 -0.848 1.00 0.00 C ATOM 510 O HIS A 35 -3.735 9.076 -1.489 1.00 0.00 O ATOM 511 CB HIS A 35 -1.380 6.868 -1.264 1.00 0.00 C ATOM 512 CG HIS A 35 0.096 7.119 -1.218 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.670 8.308 -1.615 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.117 6.326 -0.817 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.980 8.235 -1.462 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.277 7.042 -0.979 1.00 0.00 N ATOM 0 H HIS A 35 -2.053 6.031 0.971 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.642 8.651 -0.096 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.568 5.814 -1.061 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.743 7.068 -2.272 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.034 5.317 -0.440 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.688 9.018 -1.693 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.216 6.707 -0.762 1.00 0.00 H new