USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 Single : A 2 THR OG1 : rot -40:sc= 0.0922 USER MOD Single : A 13 HIS : no HD1:sc= -0.175 K(o=-0.17,f=-1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -2.73! C(o=-2.7!,f=-4.7!) USER MOD Single : A 25 ASN : amide:sc= -7.24! C(o=-7.2!,f=-10!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -3.97! C(o=-4!,f=-5.6!) USER MOD Single : A 33 LYS NZ :NH3+ -155:sc= -0.28 (180deg=-1.26!) USER MOD Single : A 40 ASN :FLIP amide:sc= -1.12! C(o=-1.9!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 4.534 1.522 -5.993 1.00 1.00 N ATOM 14 CA THR A 2 4.821 2.824 -5.336 1.00 1.00 C ATOM 15 C THR A 2 3.611 3.748 -5.412 1.00 1.00 C ATOM 16 O THR A 2 2.775 3.605 -6.283 1.00 1.00 O ATOM 17 CB THR A 2 5.987 3.488 -6.074 1.00 1.00 C ATOM 18 OG1 THR A 2 5.467 3.851 -7.339 1.00 1.00 O ATOM 19 CG2 THR A 2 7.088 2.469 -6.385 1.00 1.00 C ATOM 0 HA THR A 2 5.064 2.648 -4.288 1.00 1.00 H new ATOM 0 HB THR A 2 6.386 4.307 -5.476 1.00 1.00 H new ATOM 0 HG1 THR A 2 4.877 3.140 -7.666 1.00 1.00 H new ATOM 0 HG21 THR A 2 7.905 2.965 -6.909 1.00 1.00 H new ATOM 0 HG22 THR A 2 7.461 2.041 -5.455 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.683 1.676 -7.013 1.00 1.00 H new ATOM 27 N CYS A 3 3.543 4.677 -4.495 1.00 1.00 N ATOM 28 CA CYS A 3 2.402 5.630 -4.481 1.00 1.00 C ATOM 29 C CYS A 3 2.891 7.051 -4.747 1.00 1.00 C ATOM 30 O CYS A 3 3.899 7.470 -4.219 1.00 1.00 O ATOM 31 CB CYS A 3 1.753 5.584 -3.093 1.00 1.00 C ATOM 32 SG CYS A 3 2.807 5.121 -1.696 1.00 1.00 S ATOM 0 H CYS A 3 4.231 4.815 -3.755 1.00 1.00 H new ATOM 0 HA CYS A 3 1.688 5.351 -5.256 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.331 6.568 -2.885 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.920 4.882 -3.134 1.00 1.00 H new ATOM 160 N HIS A 13 -3.543 5.881 0.711 1.00 1.00 N ATOM 161 CA HIS A 13 -3.215 5.477 2.108 1.00 1.00 C ATOM 162 C HIS A 13 -3.713 4.069 2.410 1.00 1.00 C ATOM 163 O HIS A 13 -3.425 3.525 3.459 1.00 1.00 O ATOM 164 CB HIS A 13 -3.916 6.447 3.064 1.00 1.00 C ATOM 165 CG HIS A 13 -3.096 6.587 4.348 1.00 1.00 C ATOM 166 ND1 HIS A 13 -2.189 5.792 4.719 1.00 1.00 N ATOM 167 CD2 HIS A 13 -3.160 7.551 5.338 1.00 1.00 C ATOM 168 CE1 HIS A 13 -1.688 6.159 5.834 1.00 1.00 C ATOM 169 NE2 HIS A 13 -2.248 7.270 6.295 1.00 1.00 N ATOM 0 HA HIS A 13 -2.132 5.498 2.232 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.034 7.421 2.588 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -4.917 6.083 3.298 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.833 8.396 5.345 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -0.899 5.626 6.344 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -2.043 7.782 7.153 1.00 1.00 H new ATOM 178 N SER A 14 -4.456 3.509 1.486 1.00 1.00 N ATOM 179 CA SER A 14 -4.987 2.145 1.690 1.00 1.00 C ATOM 180 C SER A 14 -4.735 1.251 0.478 1.00 1.00 C ATOM 181 O SER A 14 -5.023 0.072 0.508 1.00 1.00 O ATOM 182 CB SER A 14 -6.502 2.248 1.921 1.00 1.00 C ATOM 183 OG SER A 14 -6.636 2.304 3.334 1.00 1.00 O ATOM 0 H SER A 14 -4.712 3.947 0.601 1.00 1.00 H new ATOM 0 HA SER A 14 -4.480 1.701 2.547 1.00 1.00 H new ATOM 0 HB2 SER A 14 -6.918 3.137 1.446 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.028 1.389 1.505 1.00 1.00 H new ATOM 0 HG SER A 14 -7.585 2.373 3.570 1.00 1.00 H new ATOM 189 N ALA A 15 -4.208 1.822 -0.574 1.00 1.00 N ATOM 190 CA ALA A 15 -3.940 0.995 -1.781 1.00 1.00 C ATOM 191 C ALA A 15 -3.194 -0.272 -1.393 1.00 1.00 C ATOM 192 O ALA A 15 -3.630 -1.374 -1.673 1.00 1.00 O ATOM 193 CB ALA A 15 -3.057 1.796 -2.744 1.00 1.00 C ATOM 0 H ALA A 15 -3.956 2.808 -0.647 1.00 1.00 H new ATOM 0 HA ALA A 15 -4.888 0.732 -2.250 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -2.854 1.199 -3.633 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -3.571 2.713 -3.032 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -2.117 2.047 -2.253 1.00 1.00 H new ATOM 199 N CYS A 16 -2.075 -0.088 -0.751 1.00 1.00 N ATOM 200 CA CYS A 16 -1.283 -1.259 -0.332 1.00 1.00 C ATOM 201 C CYS A 16 -2.141 -2.211 0.491 1.00 1.00 C ATOM 202 O CYS A 16 -2.394 -3.327 0.088 1.00 1.00 O ATOM 203 CB CYS A 16 -0.116 -0.765 0.534 1.00 1.00 C ATOM 204 SG CYS A 16 1.076 0.353 -0.239 1.00 1.00 S ATOM 0 H CYS A 16 -1.682 0.820 -0.503 1.00 1.00 H new ATOM 0 HA CYS A 16 -0.918 -1.786 -1.213 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.533 -0.262 1.407 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.427 -1.637 0.898 1.00 1.00 H new ATOM 209 N ALA A 17 -2.580 -1.741 1.624 1.00 1.00 N ATOM 210 CA ALA A 17 -3.424 -2.595 2.498 1.00 1.00 C ATOM 211 C ALA A 17 -4.534 -3.274 1.715 1.00 1.00 C ATOM 212 O ALA A 17 -5.109 -4.244 2.167 1.00 1.00 O ATOM 213 CB ALA A 17 -4.063 -1.705 3.570 1.00 1.00 C ATOM 0 H ALA A 17 -2.391 -0.804 1.981 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.793 -3.367 2.939 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.688 -2.314 4.223 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.281 -1.226 4.159 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -4.675 -0.941 3.091 1.00 1.00 H new ATOM 219 N ALA A 18 -4.825 -2.760 0.555 1.00 1.00 N ATOM 220 CA ALA A 18 -5.899 -3.381 -0.247 1.00 1.00 C ATOM 221 C ALA A 18 -5.406 -4.665 -0.866 1.00 1.00 C ATOM 222 O ALA A 18 -5.903 -5.737 -0.569 1.00 1.00 O ATOM 223 CB ALA A 18 -6.305 -2.413 -1.363 1.00 1.00 C ATOM 0 H ALA A 18 -4.370 -1.949 0.136 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.751 -3.598 0.397 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.098 -2.861 -1.962 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.663 -1.482 -0.924 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -5.443 -2.207 -1.997 1.00 1.00 H new ATOM 229 N HIS A 19 -4.436 -4.549 -1.717 1.00 1.00 N ATOM 230 CA HIS A 19 -3.924 -5.768 -2.339 1.00 1.00 C ATOM 231 C HIS A 19 -3.374 -6.668 -1.256 1.00 1.00 C ATOM 232 O HIS A 19 -3.516 -7.863 -1.323 1.00 1.00 O ATOM 233 CB HIS A 19 -2.814 -5.416 -3.338 1.00 1.00 C ATOM 234 CG HIS A 19 -1.445 -5.616 -2.690 1.00 1.00 C ATOM 235 ND1 HIS A 19 -0.952 -6.722 -2.341 1.00 1.00 N ATOM 236 CD2 HIS A 19 -0.494 -4.681 -2.373 1.00 1.00 C ATOM 237 CE1 HIS A 19 0.211 -6.562 -1.841 1.00 1.00 C ATOM 238 NE2 HIS A 19 0.578 -5.289 -1.823 1.00 1.00 N ATOM 0 H HIS A 19 -3.989 -3.677 -1.999 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.726 -6.278 -2.873 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -2.900 -6.043 -4.226 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -2.923 -4.382 -3.666 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -0.588 -3.618 -2.538 1.00 1.00 H new ATOM 0 HE1 HIS A 19 0.825 -7.371 -1.475 1.00 1.00 H new ATOM 0 HE2 HIS A 19 1.446 -4.876 -1.482 1.00 1.00 H new ATOM 247 N CYS A 20 -2.791 -6.057 -0.245 1.00 1.00 N ATOM 248 CA CYS A 20 -2.226 -6.860 0.862 1.00 1.00 C ATOM 249 C CYS A 20 -3.276 -7.819 1.369 1.00 1.00 C ATOM 250 O CYS A 20 -3.074 -9.015 1.410 1.00 1.00 O ATOM 251 CB CYS A 20 -1.839 -5.911 2.009 1.00 1.00 C ATOM 252 SG CYS A 20 -0.424 -6.377 3.039 1.00 1.00 S ATOM 0 H CYS A 20 -2.689 -5.047 -0.150 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.355 -7.413 0.510 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -1.634 -4.930 1.579 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -2.706 -5.799 2.660 1.00 1.00 H new ATOM 257 N LEU A 21 -4.417 -7.285 1.683 1.00 1.00 N ATOM 258 CA LEU A 21 -5.484 -8.156 2.195 1.00 1.00 C ATOM 259 C LEU A 21 -5.673 -9.327 1.257 1.00 1.00 C ATOM 260 O LEU A 21 -5.469 -10.468 1.634 1.00 1.00 O ATOM 261 CB LEU A 21 -6.791 -7.341 2.254 1.00 1.00 C ATOM 262 CG LEU A 21 -7.339 -7.341 3.686 1.00 1.00 C ATOM 263 CD1 LEU A 21 -8.431 -6.275 3.807 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.945 -8.714 3.997 1.00 1.00 C ATOM 0 H LEU A 21 -4.649 -6.295 1.606 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.221 -8.526 3.186 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.608 -6.318 1.925 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.527 -7.768 1.573 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.532 -7.127 4.386 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.824 -6.271 4.824 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -8.011 -5.296 3.576 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.236 -6.498 3.107 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.336 -8.717 5.015 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.754 -8.921 3.297 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -7.177 -9.481 3.901 1.00 1.00 H new ATOM 276 N LEU A 22 -6.006 -9.005 0.035 1.00 1.00 N ATOM 277 CA LEU A 22 -6.230 -10.068 -0.986 1.00 1.00 C ATOM 278 C LEU A 22 -4.998 -10.958 -1.147 1.00 1.00 C ATOM 279 O LEU A 22 -5.113 -12.120 -1.483 1.00 1.00 O ATOM 280 CB LEU A 22 -6.602 -9.369 -2.325 1.00 1.00 C ATOM 281 CG LEU A 22 -5.562 -9.624 -3.435 1.00 1.00 C ATOM 282 CD1 LEU A 22 -5.636 -11.085 -3.907 1.00 1.00 C ATOM 283 CD2 LEU A 22 -5.891 -8.714 -4.619 1.00 1.00 C ATOM 0 H LEU A 22 -6.133 -8.050 -0.300 1.00 1.00 H new ATOM 0 HA LEU A 22 -7.041 -10.724 -0.668 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -7.577 -9.724 -2.657 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -6.694 -8.296 -2.157 1.00 1.00 H new ATOM 0 HG LEU A 22 -4.563 -9.421 -3.050 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -4.897 -11.252 -4.691 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -5.431 -11.749 -3.067 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -6.632 -11.291 -4.298 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -5.167 -8.878 -5.417 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -6.892 -8.941 -4.985 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -5.849 -7.673 -4.300 1.00 1.00 H new ATOM 295 N ARG A 23 -3.845 -10.408 -0.891 1.00 1.00 N ATOM 296 CA ARG A 23 -2.624 -11.203 -1.025 1.00 1.00 C ATOM 297 C ARG A 23 -2.565 -12.224 0.103 1.00 1.00 C ATOM 298 O ARG A 23 -1.852 -13.205 0.038 1.00 1.00 O ATOM 299 CB ARG A 23 -1.459 -10.227 -0.886 1.00 1.00 C ATOM 300 CG ARG A 23 -0.549 -10.302 -2.111 1.00 1.00 C ATOM 301 CD ARG A 23 0.097 -11.687 -2.173 1.00 1.00 C ATOM 302 NE ARG A 23 1.577 -11.534 -2.154 1.00 1.00 N ATOM 303 CZ ARG A 23 2.180 -11.018 -3.187 1.00 1.00 C ATOM 304 NH1 ARG A 23 2.403 -11.773 -4.229 1.00 1.00 N ATOM 305 NH2 ARG A 23 2.540 -9.765 -3.147 1.00 1.00 N ATOM 0 H ARG A 23 -3.709 -9.441 -0.596 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.591 -11.732 -1.978 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.839 -9.212 -0.770 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.888 -10.459 0.013 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.124 -10.115 -3.018 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.220 -9.531 -2.056 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.230 -12.293 -1.328 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.216 -12.208 -3.078 1.00 1.00 H new ATOM 0 HE ARG A 23 2.115 -11.830 -1.339 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.106 -12.749 -4.225 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.874 -11.387 -5.047 1.00 1.00 H new ATOM 0 HH21 ARG A 23 2.348 -9.206 -2.316 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.013 -9.345 -3.947 1.00 1.00 H new ATOM 319 N GLY A 24 -3.340 -11.963 1.121 1.00 1.00 N ATOM 320 CA GLY A 24 -3.376 -12.879 2.291 1.00 1.00 C ATOM 321 C GLY A 24 -2.620 -12.242 3.452 1.00 1.00 C ATOM 322 O GLY A 24 -1.894 -12.911 4.161 1.00 1.00 O ATOM 0 H GLY A 24 -3.952 -11.150 1.190 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -4.408 -13.079 2.580 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.927 -13.837 2.031 1.00 1.00 H new ATOM 326 N ASN A 25 -2.810 -10.954 3.620 1.00 1.00 N ATOM 327 CA ASN A 25 -2.115 -10.253 4.715 1.00 1.00 C ATOM 328 C ASN A 25 -3.078 -9.843 5.813 1.00 1.00 C ATOM 329 O ASN A 25 -4.201 -10.306 5.870 1.00 1.00 O ATOM 330 CB ASN A 25 -1.532 -8.986 4.137 1.00 1.00 C ATOM 331 CG ASN A 25 -0.094 -8.886 4.550 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.252 -8.256 5.519 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.780 -9.507 3.831 1.00 1.00 N ATOM 0 H ASN A 25 -3.416 -10.371 3.042 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.360 -10.917 5.136 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.613 -8.994 3.050 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -2.088 -8.118 4.492 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.768 -9.466 4.081 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.483 -10.038 3.013 1.00 1.00 H new ATOM 340 N ARG A 26 -2.604 -8.975 6.660 1.00 1.00 N ATOM 341 CA ARG A 26 -3.442 -8.479 7.772 1.00 1.00 C ATOM 342 C ARG A 26 -3.532 -6.963 7.663 1.00 1.00 C ATOM 343 O ARG A 26 -4.300 -6.326 8.355 1.00 1.00 O ATOM 344 CB ARG A 26 -2.768 -8.863 9.108 1.00 1.00 C ATOM 345 CG ARG A 26 -3.631 -8.420 10.305 1.00 1.00 C ATOM 346 CD ARG A 26 -5.039 -9.015 10.185 1.00 1.00 C ATOM 347 NE ARG A 26 -5.630 -9.146 11.547 1.00 1.00 N ATOM 348 CZ ARG A 26 -6.928 -9.232 11.678 1.00 1.00 C ATOM 349 NH1 ARG A 26 -7.652 -9.518 10.630 1.00 1.00 N ATOM 350 NH2 ARG A 26 -7.456 -9.024 12.852 1.00 1.00 N ATOM 0 H ARG A 26 -1.661 -8.587 6.625 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.440 -8.914 7.729 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.613 -9.941 9.145 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.785 -8.397 9.171 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -3.168 -8.744 11.237 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.689 -7.332 10.339 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -5.666 -8.376 9.563 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -4.995 -9.989 9.699 1.00 1.00 H new ATOM 0 HE ARG A 26 -5.027 -9.168 12.370 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -7.204 -9.671 9.727 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -8.666 -9.589 10.715 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -6.858 -8.799 13.647 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -8.467 -9.086 12.975 1.00 1.00 H new ATOM 364 N GLY A 27 -2.749 -6.410 6.763 1.00 1.00 N ATOM 365 CA GLY A 27 -2.779 -4.929 6.596 1.00 1.00 C ATOM 366 C GLY A 27 -1.551 -4.433 5.831 1.00 1.00 C ATOM 367 O GLY A 27 -0.588 -5.152 5.652 1.00 1.00 O ATOM 0 H GLY A 27 -2.105 -6.912 6.151 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.684 -4.639 6.063 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -2.818 -4.451 7.575 1.00 1.00 H new ATOM 371 N GLY A 28 -1.622 -3.203 5.395 1.00 1.00 N ATOM 372 CA GLY A 28 -0.482 -2.611 4.636 1.00 1.00 C ATOM 373 C GLY A 28 -0.566 -1.081 4.696 1.00 1.00 C ATOM 374 O GLY A 28 -1.548 -0.534 5.157 1.00 1.00 O ATOM 0 H GLY A 28 -2.420 -2.583 5.532 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.464 -2.950 5.057 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.508 -2.947 3.599 1.00 1.00 H new ATOM 378 N TYR A 29 0.461 -0.418 4.236 1.00 1.00 N ATOM 379 CA TYR A 29 0.433 1.070 4.271 1.00 1.00 C ATOM 380 C TYR A 29 1.611 1.674 3.504 1.00 1.00 C ATOM 381 O TYR A 29 2.700 1.132 3.497 1.00 1.00 O ATOM 382 CB TYR A 29 0.510 1.521 5.742 1.00 1.00 C ATOM 383 CG TYR A 29 1.971 1.536 6.210 1.00 1.00 C ATOM 384 CD1 TYR A 29 2.755 0.400 6.118 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.523 2.683 6.750 1.00 1.00 C ATOM 386 CE1 TYR A 29 4.065 0.414 6.556 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.832 2.694 7.187 1.00 1.00 C ATOM 388 CZ TYR A 29 4.613 1.558 7.093 1.00 1.00 C ATOM 389 OH TYR A 29 5.921 1.573 7.531 1.00 1.00 O ATOM 0 H TYR A 29 1.305 -0.835 3.844 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.488 1.413 3.799 1.00 1.00 H new ATOM 0 HB2 TYR A 29 0.075 2.515 5.850 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.074 0.847 6.369 1.00 1.00 H new ATOM 0 HD1 TYR A 29 2.340 -0.505 5.700 1.00 1.00 H new ATOM 0 HD2 TYR A 29 1.924 3.578 6.831 1.00 1.00 H new ATOM 0 HE1 TYR A 29 4.665 -0.480 6.477 1.00 1.00 H new ATOM 0 HE2 TYR A 29 4.249 3.598 7.606 1.00 1.00 H new ATOM 0 HH TYR A 29 6.139 2.463 7.879 1.00 1.00 H new ATOM 399 N CYS A 30 1.363 2.790 2.866 1.00 1.00 N ATOM 400 CA CYS A 30 2.446 3.453 2.092 1.00 1.00 C ATOM 401 C CYS A 30 3.334 4.286 3.016 1.00 1.00 C ATOM 402 O CYS A 30 2.943 5.344 3.468 1.00 1.00 O ATOM 403 CB CYS A 30 1.795 4.382 1.053 1.00 1.00 C ATOM 404 SG CYS A 30 1.707 3.786 -0.655 1.00 1.00 S ATOM 0 H CYS A 30 0.461 3.266 2.850 1.00 1.00 H new ATOM 0 HA CYS A 30 3.061 2.695 1.607 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.781 4.602 1.386 1.00 1.00 H new ATOM 0 HB3 CYS A 30 2.342 5.325 1.054 1.00 1.00 H new ATOM 409 N ASN A 31 4.515 3.790 3.278 1.00 1.00 N ATOM 410 CA ASN A 31 5.433 4.532 4.173 1.00 1.00 C ATOM 411 C ASN A 31 6.409 5.416 3.406 1.00 1.00 C ATOM 412 O ASN A 31 6.358 5.520 2.195 1.00 1.00 O ATOM 413 CB ASN A 31 6.251 3.517 4.963 1.00 1.00 C ATOM 414 CG ASN A 31 7.621 3.349 4.303 1.00 1.00 C ATOM 415 OD1 ASN A 31 7.779 2.605 3.355 1.00 1.00 O ATOM 416 ND2 ASN A 31 8.637 4.021 4.771 1.00 1.00 N ATOM 0 H ASN A 31 4.876 2.909 2.911 1.00 1.00 H new ATOM 0 HA ASN A 31 4.826 5.171 4.815 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.370 3.851 5.994 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.731 2.560 4.996 1.00 1.00 H new ATOM 0 HD21 ASN A 31 9.557 3.920 4.341 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.512 4.647 5.566 1.00 1.00 H new ATOM 423 N GLY A 32 7.295 6.010 4.161 1.00 1.00 N ATOM 424 CA GLY A 32 8.328 6.913 3.585 1.00 1.00 C ATOM 425 C GLY A 32 7.674 8.091 2.885 1.00 1.00 C ATOM 426 O GLY A 32 7.718 9.213 3.351 1.00 1.00 O ATOM 0 H GLY A 32 7.345 5.903 5.174 1.00 1.00 H new ATOM 0 HA2 GLY A 32 8.987 7.272 4.375 1.00 1.00 H new ATOM 0 HA3 GLY A 32 8.949 6.362 2.879 1.00 1.00 H new ATOM 430 N LYS A 33 7.080 7.795 1.782 1.00 1.00 N ATOM 431 CA LYS A 33 6.402 8.841 0.993 1.00 1.00 C ATOM 432 C LYS A 33 5.694 8.203 -0.195 1.00 1.00 C ATOM 433 O LYS A 33 4.507 8.386 -0.398 1.00 1.00 O ATOM 434 CB LYS A 33 7.503 9.775 0.481 1.00 1.00 C ATOM 435 CG LYS A 33 6.987 10.671 -0.663 1.00 1.00 C ATOM 436 CD LYS A 33 5.698 11.383 -0.223 1.00 1.00 C ATOM 437 CE LYS A 33 5.314 12.436 -1.264 1.00 1.00 C ATOM 438 NZ LYS A 33 6.471 13.321 -1.564 1.00 1.00 N ATOM 0 H LYS A 33 7.033 6.857 1.384 1.00 1.00 H new ATOM 0 HA LYS A 33 5.665 9.376 1.592 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.865 10.398 1.299 1.00 1.00 H new ATOM 0 HB3 LYS A 33 8.350 9.185 0.131 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.746 11.406 -0.933 1.00 1.00 H new ATOM 0 HG3 LYS A 33 6.796 10.069 -1.551 1.00 1.00 H new ATOM 0 HD2 LYS A 33 4.891 10.659 -0.108 1.00 1.00 H new ATOM 0 HD3 LYS A 33 5.844 11.854 0.749 1.00 1.00 H new ATOM 0 HE2 LYS A 33 4.977 11.946 -2.178 1.00 1.00 H new ATOM 0 HE3 LYS A 33 4.479 13.032 -0.896 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.125 14.239 -1.909 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.031 13.465 -0.700 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 7.066 12.879 -2.293 1.00 1.00 H new ATOM 452 N ALA A 34 6.448 7.452 -0.944 1.00 1.00 N ATOM 453 CA ALA A 34 5.891 6.776 -2.124 1.00 1.00 C ATOM 454 C ALA A 34 6.337 5.320 -2.144 1.00 1.00 C ATOM 455 O ALA A 34 6.549 4.747 -3.197 1.00 1.00 O ATOM 456 CB ALA A 34 6.415 7.483 -3.379 1.00 1.00 C ATOM 0 H ALA A 34 7.440 7.281 -0.779 1.00 1.00 H new ATOM 0 HA ALA A 34 4.802 6.813 -2.093 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.012 6.995 -4.266 1.00 1.00 H new ATOM 0 HB2 ALA A 34 6.103 8.527 -3.366 1.00 1.00 H new ATOM 0 HB3 ALA A 34 7.504 7.430 -3.399 1.00 1.00 H new ATOM 462 N VAL A 35 6.473 4.757 -0.969 1.00 1.00 N ATOM 463 CA VAL A 35 6.906 3.341 -0.866 1.00 1.00 C ATOM 464 C VAL A 35 5.773 2.472 -0.331 1.00 1.00 C ATOM 465 O VAL A 35 5.253 2.714 0.740 1.00 1.00 O ATOM 466 CB VAL A 35 8.083 3.277 0.118 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.734 1.897 0.043 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.114 4.342 -0.269 1.00 1.00 C ATOM 0 H VAL A 35 6.301 5.223 -0.078 1.00 1.00 H new ATOM 0 HA VAL A 35 7.193 2.975 -1.852 1.00 1.00 H new ATOM 0 HB VAL A 35 7.725 3.456 1.132 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.570 1.851 0.741 1.00 1.00 H new ATOM 0 HG12 VAL A 35 8.001 1.134 0.304 1.00 1.00 H new ATOM 0 HG13 VAL A 35 9.097 1.720 -0.970 1.00 1.00 H new ATOM 0 HG21 VAL A 35 9.954 4.304 0.425 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.471 4.152 -1.281 1.00 1.00 H new ATOM 0 HG23 VAL A 35 8.652 5.328 -0.226 1.00 1.00 H new ATOM 478 N CYS A 36 5.408 1.469 -1.089 1.00 1.00 N ATOM 479 CA CYS A 36 4.310 0.577 -0.637 1.00 1.00 C ATOM 480 C CYS A 36 4.854 -0.581 0.191 1.00 1.00 C ATOM 481 O CYS A 36 5.661 -1.356 -0.286 1.00 1.00 O ATOM 482 CB CYS A 36 3.603 0.013 -1.879 1.00 1.00 C ATOM 483 SG CYS A 36 1.995 -0.785 -1.634 1.00 1.00 S ATOM 0 H CYS A 36 5.821 1.235 -1.992 1.00 1.00 H new ATOM 0 HA CYS A 36 3.619 1.149 -0.018 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.469 0.829 -2.590 1.00 1.00 H new ATOM 0 HB3 CYS A 36 4.270 -0.711 -2.347 1.00 1.00 H new ATOM 488 N VAL A 37 4.403 -0.671 1.419 1.00 1.00 N ATOM 489 CA VAL A 37 4.879 -1.770 2.305 1.00 1.00 C ATOM 490 C VAL A 37 3.704 -2.484 2.967 1.00 1.00 C ATOM 491 O VAL A 37 2.848 -1.859 3.561 1.00 1.00 O ATOM 492 CB VAL A 37 5.756 -1.151 3.400 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.471 -2.266 4.160 1.00 1.00 C ATOM 494 CG2 VAL A 37 6.794 -0.234 2.752 1.00 1.00 C ATOM 0 H VAL A 37 3.729 -0.032 1.841 1.00 1.00 H new ATOM 0 HA VAL A 37 5.436 -2.494 1.710 1.00 1.00 H new ATOM 0 HB VAL A 37 5.137 -0.576 4.089 1.00 1.00 H new ATOM 0 HG11 VAL A 37 7.096 -1.832 4.940 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.733 -2.929 4.613 1.00 1.00 H new ATOM 0 HG13 VAL A 37 7.094 -2.835 3.470 1.00 1.00 H new ATOM 0 HG21 VAL A 37 7.421 0.210 3.525 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.415 -0.813 2.069 1.00 1.00 H new ATOM 0 HG23 VAL A 37 6.287 0.556 2.199 1.00 1.00 H new ATOM 504 N CYS A 38 3.688 -3.784 2.852 1.00 1.00 N ATOM 505 CA CYS A 38 2.586 -4.558 3.461 1.00 1.00 C ATOM 506 C CYS A 38 2.784 -4.707 4.969 1.00 1.00 C ATOM 507 O CYS A 38 3.655 -4.087 5.547 1.00 1.00 O ATOM 508 CB CYS A 38 2.570 -5.945 2.819 1.00 1.00 C ATOM 509 SG CYS A 38 1.149 -6.366 1.772 1.00 1.00 S ATOM 0 H CYS A 38 4.392 -4.337 2.362 1.00 1.00 H new ATOM 0 HA CYS A 38 1.645 -4.034 3.293 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.473 -6.048 2.218 1.00 1.00 H new ATOM 0 HB3 CYS A 38 2.632 -6.686 3.616 1.00 1.00 H new ATOM 514 N ARG A 39 1.978 -5.538 5.572 1.00 1.00 N ATOM 515 CA ARG A 39 2.093 -5.745 7.033 1.00 1.00 C ATOM 516 C ARG A 39 1.175 -6.874 7.491 1.00 1.00 C ATOM 517 O ARG A 39 -0.035 -6.798 7.342 1.00 1.00 O ATOM 518 CB ARG A 39 1.678 -4.456 7.748 1.00 1.00 C ATOM 519 CG ARG A 39 2.086 -4.551 9.216 1.00 1.00 C ATOM 520 CD ARG A 39 1.657 -3.273 9.932 1.00 1.00 C ATOM 521 NE ARG A 39 2.242 -2.105 9.217 1.00 1.00 N ATOM 522 CZ ARG A 39 1.862 -0.903 9.540 1.00 1.00 C ATOM 523 NH1 ARG A 39 2.462 -0.298 10.530 1.00 1.00 N ATOM 524 NH2 ARG A 39 0.898 -0.343 8.864 1.00 1.00 N ATOM 0 H ARG A 39 1.247 -6.080 5.111 1.00 1.00 H new ATOM 0 HA ARG A 39 3.124 -6.007 7.272 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.155 -3.595 7.279 1.00 1.00 H new ATOM 0 HB3 ARG A 39 0.601 -4.309 7.665 1.00 1.00 H new ATOM 0 HG2 ARG A 39 1.619 -5.419 9.682 1.00 1.00 H new ATOM 0 HG3 ARG A 39 3.164 -4.686 9.300 1.00 1.00 H new ATOM 0 HD2 ARG A 39 0.570 -3.198 9.952 1.00 1.00 H new ATOM 0 HD3 ARG A 39 1.994 -3.289 10.968 1.00 1.00 H new ATOM 0 HE ARG A 39 2.934 -2.246 8.481 1.00 1.00 H new ATOM 0 HH11 ARG A 39 3.214 -0.768 11.034 1.00 1.00 H new ATOM 0 HH12 ARG A 39 2.179 0.644 10.799 1.00 1.00 H new ATOM 0 HH21 ARG A 39 0.454 -0.846 8.096 1.00 1.00 H new ATOM 0 HH22 ARG A 39 0.587 0.599 9.103 1.00 1.00 H new ATOM 538 N ASN A 40 1.766 -7.906 8.036 1.00 1.00 N ATOM 539 CA ASN A 40 0.959 -9.044 8.508 1.00 1.00 C ATOM 540 C ASN A 40 0.611 -8.893 9.984 1.00 1.00 C ATOM 541 O ASN A 40 0.720 -9.895 10.671 1.00 1.00 O ATOM 542 CB ASN A 40 1.774 -10.331 8.325 1.00 1.00 C ATOM 543 CG ASN A 40 0.885 -11.535 8.597 1.00 1.00 C ATOM 544 OD1 ASN A 40 1.059 -12.196 9.702 1.00 1.00 O flip ATOM 545 ND2 ASN A 40 0.026 -11.886 7.811 1.00 1.00 N flip ATOM 546 OXT ASN A 40 0.256 -7.782 10.345 1.00 1.00 O ATOM 0 H ASN A 40 2.773 -8.000 8.170 1.00 1.00 H new ATOM 0 HA ASN A 40 0.034 -9.080 7.933 1.00 1.00 H new ATOM 0 HB2 ASN A 40 2.173 -10.381 7.312 1.00 1.00 H new ATOM 0 HB3 ASN A 40 2.627 -10.334 9.004 1.00 1.00 H new ATOM 0 HD21 ASN A 40 -0.113 -11.369 6.943 1.00 1.00 H new ATOM 0 HD22 ASN A 40 -0.556 -12.697 8.020 1.00 1.00 H new