USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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 13 HIS : no HD1:sc=-0.00999 X(o=-0.01,f=0) USER MOD Single : A 21 MET CE :methyl -165:sc= -0.858 (180deg=-1.28) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 32 HIS : no HD1:sc= -0.471 X(o=-0.47,f=-0.35) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -159:sc= -0.0479 (180deg=-0.409) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -1.878 10.603 -12.637 1.00 0.40 N ATOM 187 CA HIS A 13 -0.814 11.129 -11.791 1.00 0.39 C ATOM 188 C HIS A 13 -1.034 10.692 -10.340 1.00 0.35 C ATOM 189 O HIS A 13 -0.128 10.190 -9.676 1.00 0.38 O ATOM 190 CB HIS A 13 -0.753 12.654 -11.942 1.00 0.40 C ATOM 191 CG HIS A 13 0.366 13.326 -11.184 1.00 0.98 C ATOM 192 ND1 HIS A 13 0.348 14.625 -10.723 1.00 2.56 N ATOM 193 CD2 HIS A 13 1.590 12.795 -10.873 1.00 1.63 C ATOM 194 CE1 HIS A 13 1.537 14.865 -10.146 1.00 2.73 C ATOM 195 NE2 HIS A 13 2.328 13.783 -10.217 1.00 1.98 N ATOM 0 HA HIS A 13 0.150 10.727 -12.102 1.00 0.39 H new ATOM 0 HB2 HIS A 13 -0.651 12.895 -13.000 1.00 0.40 H new ATOM 0 HB3 HIS A 13 -1.702 13.075 -11.609 1.00 0.40 H new ATOM 0 HD2 HIS A 13 1.924 11.792 -11.095 1.00 1.63 H new ATOM 0 HE1 HIS A 13 1.818 15.801 -9.687 1.00 2.73 H new ATOM 0 HE2 HIS A 13 3.280 13.699 -9.862 1.00 1.98 H new ATOM 203 N LEU A 14 -2.263 10.855 -9.856 1.00 0.34 N ATOM 204 CA LEU A 14 -2.637 10.629 -8.472 1.00 0.34 C ATOM 205 C LEU A 14 -2.758 9.144 -8.136 1.00 0.34 C ATOM 206 O LEU A 14 -2.967 8.810 -6.973 1.00 0.34 O ATOM 207 CB LEU A 14 -3.955 11.355 -8.162 1.00 0.43 C ATOM 208 CG LEU A 14 -3.936 12.851 -8.523 1.00 2.09 C ATOM 209 CD1 LEU A 14 -5.321 13.453 -8.278 1.00 3.05 C ATOM 210 CD2 LEU A 14 -2.892 13.618 -7.707 1.00 3.19 C ATOM 0 H LEU A 14 -3.045 11.157 -10.437 1.00 0.34 H new ATOM 0 HA LEU A 14 -1.840 11.033 -7.848 1.00 0.34 H new ATOM 0 HB2 LEU A 14 -4.764 10.869 -8.707 1.00 0.43 H new ATOM 0 HB3 LEU A 14 -4.177 11.249 -7.100 1.00 0.43 H new ATOM 0 HG LEU A 14 -3.668 12.939 -9.576 1.00 2.09 H new ATOM 0 HD11 LEU A 14 -5.308 14.513 -8.534 1.00 3.05 H new ATOM 0 HD12 LEU A 14 -6.056 12.939 -8.898 1.00 3.05 H new ATOM 0 HD13 LEU A 14 -5.588 13.337 -7.228 1.00 3.05 H new ATOM 0 HD21 LEU A 14 -2.910 14.670 -7.991 1.00 3.19 H new ATOM 0 HD22 LEU A 14 -3.120 13.525 -6.645 1.00 3.19 H new ATOM 0 HD23 LEU A 14 -1.902 13.206 -7.903 1.00 3.19 H new ATOM 235 N ARG A 16 -0.214 7.365 -8.193 1.00 0.33 N ATOM 236 CA ARG A 16 0.937 7.260 -7.302 1.00 0.35 C ATOM 237 C ARG A 16 0.631 7.741 -5.878 1.00 0.38 C ATOM 238 O ARG A 16 1.533 7.875 -5.063 1.00 0.67 O ATOM 239 CB ARG A 16 2.163 7.965 -7.903 1.00 0.44 C ATOM 240 CG ARG A 16 3.017 7.000 -8.734 1.00 0.63 C ATOM 241 CD ARG A 16 2.237 6.360 -9.888 1.00 0.59 C ATOM 242 NE ARG A 16 3.146 5.791 -10.895 1.00 0.95 N ATOM 243 CZ ARG A 16 3.889 4.682 -10.764 1.00 1.79 C ATOM 244 NH1 ARG A 16 3.782 3.919 -9.676 1.00 3.55 N ATOM 245 NH2 ARG A 16 4.746 4.343 -11.729 1.00 1.84 N ATOM 0 HA ARG A 16 1.176 6.200 -7.210 1.00 0.35 H new ATOM 0 HB2 ARG A 16 1.836 8.794 -8.530 1.00 0.44 H new ATOM 0 HB3 ARG A 16 2.768 8.390 -7.102 1.00 0.44 H new ATOM 0 HG2 ARG A 16 3.876 7.537 -9.136 1.00 0.63 H new ATOM 0 HG3 ARG A 16 3.406 6.215 -8.085 1.00 0.63 H new ATOM 0 HD2 ARG A 16 1.585 5.578 -9.500 1.00 0.59 H new ATOM 0 HD3 ARG A 16 1.595 7.107 -10.355 1.00 0.59 H new ATOM 0 HE ARG A 16 3.219 6.290 -11.782 1.00 0.95 H new ATOM 0 HH11 ARG A 16 3.131 4.177 -8.934 1.00 3.55 H new ATOM 0 HH12 ARG A 16 4.351 3.077 -9.585 1.00 3.55 H new ATOM 0 HH21 ARG A 16 4.834 4.926 -12.561 1.00 1.84 H new ATOM 0 HH22 ARG A 16 5.313 3.501 -11.634 1.00 1.84 H new ATOM 259 N GLU A 17 -0.642 7.926 -5.550 1.00 0.25 N ATOM 260 CA GLU A 17 -1.136 8.243 -4.232 1.00 0.34 C ATOM 261 C GLU A 17 -2.114 7.129 -3.849 1.00 0.37 C ATOM 262 O GLU A 17 -1.872 6.338 -2.945 1.00 0.43 O ATOM 263 CB GLU A 17 -1.747 9.646 -4.287 1.00 0.47 C ATOM 264 CG GLU A 17 -1.295 10.550 -3.140 1.00 0.46 C ATOM 265 CD GLU A 17 -1.479 12.021 -3.519 1.00 1.60 C ATOM 266 OE1 GLU A 17 -2.614 12.517 -3.354 1.00 2.30 O ATOM 267 OE2 GLU A 17 -0.487 12.619 -3.991 1.00 2.81 O ATOM 0 H GLU A 17 -1.391 7.853 -6.239 1.00 0.25 H new ATOM 0 HA GLU A 17 -0.368 8.277 -3.459 1.00 0.34 H new ATOM 0 HB2 GLU A 17 -1.481 10.113 -5.235 1.00 0.47 H new ATOM 0 HB3 GLU A 17 -2.834 9.562 -4.267 1.00 0.47 H new ATOM 0 HG2 GLU A 17 -1.870 10.324 -2.242 1.00 0.46 H new ATOM 0 HG3 GLU A 17 -0.248 10.356 -2.906 1.00 0.46 H new ATOM 274 N VAL A 18 -3.193 6.952 -4.602 1.00 0.40 N ATOM 275 CA VAL A 18 -4.247 6.038 -4.169 1.00 0.48 C ATOM 276 C VAL A 18 -3.889 4.579 -4.452 1.00 0.48 C ATOM 277 O VAL A 18 -4.594 3.681 -4.003 1.00 0.56 O ATOM 278 CB VAL A 18 -5.595 6.428 -4.823 1.00 0.57 C ATOM 279 CG1 VAL A 18 -6.147 5.459 -5.886 1.00 0.63 C ATOM 280 CG2 VAL A 18 -6.671 6.531 -3.750 1.00 0.66 C ATOM 0 H VAL A 18 -3.361 7.416 -5.495 1.00 0.40 H new ATOM 0 HA VAL A 18 -4.349 6.130 -3.088 1.00 0.48 H new ATOM 0 HB VAL A 18 -5.371 7.368 -5.328 1.00 0.57 H new ATOM 0 HG11 VAL A 18 -7.093 5.840 -6.269 1.00 0.63 H new ATOM 0 HG12 VAL A 18 -5.433 5.372 -6.705 1.00 0.63 H new ATOM 0 HG13 VAL A 18 -6.306 4.479 -5.437 1.00 0.63 H new ATOM 0 HG21 VAL A 18 -7.620 6.806 -4.211 1.00 0.66 H new ATOM 0 HG22 VAL A 18 -6.777 5.570 -3.247 1.00 0.66 H new ATOM 0 HG23 VAL A 18 -6.388 7.292 -3.022 1.00 0.66 H new ATOM 290 N LEU A 19 -2.805 4.328 -5.186 1.00 0.41 N ATOM 291 CA LEU A 19 -2.336 3.002 -5.517 1.00 0.44 C ATOM 292 C LEU A 19 -0.951 2.792 -4.944 1.00 0.37 C ATOM 293 O LEU A 19 -0.710 1.736 -4.386 1.00 0.38 O ATOM 294 CB LEU A 19 -2.397 2.785 -7.029 1.00 0.50 C ATOM 295 CG LEU A 19 -2.397 1.301 -7.416 1.00 0.60 C ATOM 296 CD1 LEU A 19 -3.125 1.142 -8.752 1.00 0.75 C ATOM 297 CD2 LEU A 19 -0.981 0.732 -7.575 1.00 0.69 C ATOM 0 H LEU A 19 -2.220 5.069 -5.573 1.00 0.41 H new ATOM 0 HA LEU A 19 -2.985 2.251 -5.067 1.00 0.44 H new ATOM 0 HB2 LEU A 19 -3.296 3.259 -7.424 1.00 0.50 H new ATOM 0 HB3 LEU A 19 -1.545 3.278 -7.497 1.00 0.50 H new ATOM 0 HG LEU A 19 -2.892 0.755 -6.613 1.00 0.60 H new ATOM 0 HD11 LEU A 19 -3.132 0.091 -9.039 1.00 0.75 H new ATOM 0 HD12 LEU A 19 -4.150 1.498 -8.652 1.00 0.75 H new ATOM 0 HD13 LEU A 19 -2.612 1.724 -9.518 1.00 0.75 H new ATOM 0 HD21 LEU A 19 -1.041 -0.321 -7.849 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -0.454 1.281 -8.355 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -0.441 0.832 -6.633 1.00 0.69 H new ATOM 309 N GLU A 20 -0.038 3.756 -5.047 1.00 0.32 N ATOM 310 CA GLU A 20 1.262 3.622 -4.405 1.00 0.32 C ATOM 311 C GLU A 20 1.103 3.709 -2.901 1.00 0.25 C ATOM 312 O GLU A 20 1.519 2.791 -2.211 1.00 0.25 O ATOM 313 CB GLU A 20 2.261 4.653 -4.938 1.00 0.38 C ATOM 314 CG GLU A 20 3.728 4.198 -4.877 1.00 0.57 C ATOM 315 CD GLU A 20 4.447 4.486 -3.554 1.00 2.29 C ATOM 316 OE1 GLU A 20 3.765 4.856 -2.576 1.00 3.77 O ATOM 317 OE2 GLU A 20 5.688 4.334 -3.557 1.00 3.07 O ATOM 0 H GLU A 20 -0.174 4.626 -5.562 1.00 0.32 H new ATOM 0 HA GLU A 20 1.673 2.642 -4.648 1.00 0.32 H new ATOM 0 HB2 GLU A 20 2.008 4.887 -5.972 1.00 0.38 H new ATOM 0 HB3 GLU A 20 2.154 5.575 -4.367 1.00 0.38 H new ATOM 0 HG2 GLU A 20 3.767 3.125 -5.067 1.00 0.57 H new ATOM 0 HG3 GLU A 20 4.276 4.685 -5.683 1.00 0.57 H new ATOM 324 N MET A 21 0.450 4.754 -2.390 1.00 0.25 N ATOM 325 CA MET A 21 0.310 4.921 -0.954 1.00 0.28 C ATOM 326 C MET A 21 -0.557 3.802 -0.421 1.00 0.28 C ATOM 327 O MET A 21 -0.204 3.172 0.564 1.00 0.27 O ATOM 328 CB MET A 21 -0.320 6.262 -0.574 1.00 0.36 C ATOM 329 CG MET A 21 0.396 6.898 0.617 1.00 0.54 C ATOM 330 SD MET A 21 -0.526 8.256 1.390 1.00 2.31 S ATOM 331 CE MET A 21 -1.147 9.104 -0.086 1.00 2.38 C ATOM 0 H MET A 21 0.015 5.488 -2.949 1.00 0.25 H new ATOM 0 HA MET A 21 1.309 4.896 -0.518 1.00 0.28 H new ATOM 0 HB2 MET A 21 -0.281 6.939 -1.428 1.00 0.36 H new ATOM 0 HB3 MET A 21 -1.373 6.115 -0.332 1.00 0.36 H new ATOM 0 HG2 MET A 21 0.587 6.129 1.366 1.00 0.54 H new ATOM 0 HG3 MET A 21 1.366 7.271 0.288 1.00 0.54 H new ATOM 0 HE1 MET A 21 -1.504 10.097 0.188 1.00 2.38 H new ATOM 0 HE2 MET A 21 -0.344 9.196 -0.817 1.00 2.38 H new ATOM 0 HE3 MET A 21 -1.967 8.530 -0.518 1.00 2.38 H new ATOM 341 N ALA A 22 -1.701 3.550 -1.063 1.00 0.33 N ATOM 342 CA ALA A 22 -2.557 2.462 -0.594 1.00 0.38 C ATOM 343 C ALA A 22 -1.815 1.122 -0.616 1.00 0.34 C ATOM 344 O ALA A 22 -1.892 0.342 0.333 1.00 0.33 O ATOM 345 CB ALA A 22 -3.835 2.372 -1.424 1.00 0.48 C ATOM 0 H ALA A 22 -2.045 4.062 -1.876 1.00 0.33 H new ATOM 0 HA ALA A 22 -2.830 2.684 0.438 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -4.453 1.554 -1.053 1.00 0.48 H new ATOM 0 HB2 ALA A 22 -4.387 3.309 -1.345 1.00 0.48 H new ATOM 0 HB3 ALA A 22 -3.579 2.189 -2.468 1.00 0.48 H new ATOM 351 N ARG A 23 -1.101 0.822 -1.706 1.00 0.34 N ATOM 352 CA ARG A 23 -0.428 -0.465 -1.828 1.00 0.35 C ATOM 353 C ARG A 23 0.676 -0.583 -0.796 1.00 0.28 C ATOM 354 O ARG A 23 0.918 -1.677 -0.305 1.00 0.30 O ATOM 355 CB ARG A 23 0.134 -0.684 -3.236 1.00 0.45 C ATOM 356 CG ARG A 23 0.929 -1.988 -3.326 1.00 1.37 C ATOM 357 CD ARG A 23 1.201 -2.360 -4.786 1.00 1.57 C ATOM 358 NE ARG A 23 0.013 -2.947 -5.425 1.00 1.79 N ATOM 359 CZ ARG A 23 -0.357 -4.232 -5.335 1.00 2.72 C ATOM 360 NH1 ARG A 23 0.361 -5.091 -4.608 1.00 3.44 N ATOM 361 NH2 ARG A 23 -1.450 -4.659 -5.969 1.00 4.05 N ATOM 0 H ARG A 23 -0.978 1.446 -2.503 1.00 0.34 H new ATOM 0 HA ARG A 23 -1.171 -1.242 -1.647 1.00 0.35 H new ATOM 0 HB2 ARG A 23 -0.684 -0.705 -3.956 1.00 0.45 H new ATOM 0 HB3 ARG A 23 0.776 0.154 -3.507 1.00 0.45 H new ATOM 0 HG2 ARG A 23 1.873 -1.881 -2.791 1.00 1.37 H new ATOM 0 HG3 ARG A 23 0.376 -2.791 -2.839 1.00 1.37 H new ATOM 0 HD2 ARG A 23 1.510 -1.472 -5.337 1.00 1.57 H new ATOM 0 HD3 ARG A 23 2.028 -3.068 -4.834 1.00 1.57 H new ATOM 0 HE ARG A 23 -0.576 -2.327 -5.981 1.00 1.79 H new ATOM 0 HH11 ARG A 23 1.196 -4.771 -4.117 1.00 3.44 H new ATOM 0 HH12 ARG A 23 0.075 -6.068 -4.543 1.00 3.44 H new ATOM 0 HH21 ARG A 23 -2.005 -4.007 -6.523 1.00 4.05 H new ATOM 0 HH22 ARG A 23 -1.730 -5.637 -5.900 1.00 4.05 H new ATOM 375 N ALA A 24 1.372 0.511 -0.518 1.00 0.24 N ATOM 376 CA ALA A 24 2.471 0.586 0.415 1.00 0.25 C ATOM 377 C ALA A 24 1.960 0.336 1.821 1.00 0.21 C ATOM 378 O ALA A 24 2.498 -0.515 2.508 1.00 0.21 O ATOM 379 CB ALA A 24 3.151 1.951 0.324 1.00 0.31 C ATOM 0 H ALA A 24 1.171 1.408 -0.961 1.00 0.24 H new ATOM 0 HA ALA A 24 3.208 -0.177 0.166 1.00 0.25 H new ATOM 0 HB1 ALA A 24 3.978 1.994 1.033 1.00 0.31 H new ATOM 0 HB2 ALA A 24 3.531 2.101 -0.686 1.00 0.31 H new ATOM 0 HB3 ALA A 24 2.430 2.733 0.560 1.00 0.31 H new ATOM 385 N GLU A 25 0.919 1.046 2.247 1.00 0.24 N ATOM 386 CA GLU A 25 0.294 0.879 3.548 1.00 0.30 C ATOM 387 C GLU A 25 -0.199 -0.552 3.710 1.00 0.27 C ATOM 388 O GLU A 25 -0.114 -1.109 4.795 1.00 0.32 O ATOM 389 CB GLU A 25 -0.831 1.899 3.738 1.00 0.41 C ATOM 390 CG GLU A 25 -1.553 1.673 5.072 1.00 0.64 C ATOM 391 CD GLU A 25 -2.341 2.910 5.501 1.00 1.57 C ATOM 392 OE1 GLU A 25 -3.495 3.047 5.037 1.00 2.53 O ATOM 393 OE2 GLU A 25 -1.773 3.701 6.286 1.00 2.60 O ATOM 0 H GLU A 25 0.479 1.771 1.680 1.00 0.24 H new ATOM 0 HA GLU A 25 1.032 1.065 4.328 1.00 0.30 H new ATOM 0 HB2 GLU A 25 -0.421 2.909 3.708 1.00 0.41 H new ATOM 0 HB3 GLU A 25 -1.543 1.819 2.916 1.00 0.41 H new ATOM 0 HG2 GLU A 25 -2.230 0.823 4.981 1.00 0.64 H new ATOM 0 HG3 GLU A 25 -0.825 1.419 5.842 1.00 0.64 H new ATOM 400 N GLN A 26 -0.675 -1.185 2.642 1.00 0.27 N ATOM 401 CA GLN A 26 -1.033 -2.584 2.696 1.00 0.32 C ATOM 402 C GLN A 26 0.208 -3.457 2.810 1.00 0.26 C ATOM 403 O GLN A 26 0.231 -4.370 3.628 1.00 0.29 O ATOM 404 CB GLN A 26 -1.936 -2.968 1.522 1.00 0.43 C ATOM 405 CG GLN A 26 -2.311 -4.458 1.568 1.00 0.60 C ATOM 406 CD GLN A 26 -3.666 -4.718 0.917 1.00 1.65 C ATOM 407 OE1 GLN A 26 -4.703 -4.597 1.555 1.00 2.96 O ATOM 408 NE2 GLN A 26 -3.698 -5.073 -0.361 1.00 2.40 N ATOM 0 H GLN A 26 -0.819 -0.745 1.733 1.00 0.27 H new ATOM 0 HA GLN A 26 -1.618 -2.761 3.598 1.00 0.32 H new ATOM 0 HB2 GLN A 26 -2.842 -2.362 1.544 1.00 0.43 H new ATOM 0 HB3 GLN A 26 -1.428 -2.748 0.583 1.00 0.43 H new ATOM 0 HG2 GLN A 26 -1.544 -5.042 1.059 1.00 0.60 H new ATOM 0 HG3 GLN A 26 -2.334 -4.796 2.604 1.00 0.60 H new ATOM 0 HE21 GLN A 26 -2.828 -5.171 -0.885 1.00 2.40 H new ATOM 0 HE22 GLN A 26 -4.592 -5.247 -0.820 1.00 2.40 H new ATOM 417 N LEU A 27 1.261 -3.190 2.038 1.00 0.22 N ATOM 418 CA LEU A 27 2.459 -4.010 2.121 1.00 0.25 C ATOM 419 C LEU A 27 3.138 -3.799 3.469 1.00 0.21 C ATOM 420 O LEU A 27 3.867 -4.668 3.920 1.00 0.26 O ATOM 421 CB LEU A 27 3.444 -3.700 0.977 1.00 0.32 C ATOM 422 CG LEU A 27 3.596 -4.896 0.023 1.00 0.48 C ATOM 423 CD1 LEU A 27 2.494 -4.882 -1.040 1.00 0.78 C ATOM 424 CD2 LEU A 27 4.960 -4.863 -0.670 1.00 0.84 C ATOM 0 H LEU A 27 1.306 -2.427 1.362 1.00 0.22 H new ATOM 0 HA LEU A 27 2.158 -5.053 2.023 1.00 0.25 H new ATOM 0 HB2 LEU A 27 3.094 -2.831 0.420 1.00 0.32 H new ATOM 0 HB3 LEU A 27 4.417 -3.440 1.394 1.00 0.32 H new ATOM 0 HG LEU A 27 3.514 -5.807 0.616 1.00 0.48 H new ATOM 0 HD11 LEU A 27 2.619 -5.736 -1.705 1.00 0.78 H new ATOM 0 HD12 LEU A 27 1.520 -4.940 -0.555 1.00 0.78 H new ATOM 0 HD13 LEU A 27 2.558 -3.960 -1.618 1.00 0.78 H new ATOM 0 HD21 LEU A 27 5.048 -5.718 -1.341 1.00 0.84 H new ATOM 0 HD22 LEU A 27 5.055 -3.941 -1.243 1.00 0.84 H new ATOM 0 HD23 LEU A 27 5.750 -4.907 0.080 1.00 0.84 H new ATOM 436 N ALA A 28 2.926 -2.649 4.105 1.00 0.19 N ATOM 437 CA ALA A 28 3.642 -2.226 5.292 1.00 0.25 C ATOM 438 C ALA A 28 2.933 -2.810 6.499 1.00 0.25 C ATOM 439 O ALA A 28 3.548 -3.457 7.341 1.00 0.26 O ATOM 440 CB ALA A 28 3.689 -0.697 5.362 1.00 0.32 C ATOM 0 H ALA A 28 2.230 -1.971 3.795 1.00 0.19 H new ATOM 0 HA ALA A 28 4.672 -2.582 5.267 1.00 0.25 H new ATOM 0 HB1 ALA A 28 4.229 -0.390 6.258 1.00 0.32 H new ATOM 0 HB2 ALA A 28 4.198 -0.308 4.480 1.00 0.32 H new ATOM 0 HB3 ALA A 28 2.673 -0.303 5.398 1.00 0.32 H new ATOM 446 N GLN A 29 1.615 -2.642 6.552 1.00 0.27 N ATOM 447 CA GLN A 29 0.788 -3.286 7.549 1.00 0.33 C ATOM 448 C GLN A 29 0.966 -4.796 7.451 1.00 0.26 C ATOM 449 O GLN A 29 1.036 -5.468 8.469 1.00 0.28 O ATOM 450 CB GLN A 29 -0.678 -2.869 7.394 1.00 0.45 C ATOM 451 CG GLN A 29 -1.551 -3.566 8.446 1.00 0.57 C ATOM 452 CD GLN A 29 -2.952 -2.969 8.512 1.00 1.46 C ATOM 453 OE1 GLN A 29 -3.173 -1.964 9.173 1.00 2.52 O ATOM 454 NE2 GLN A 29 -3.928 -3.583 7.855 1.00 2.38 N ATOM 0 H GLN A 29 1.096 -2.053 5.901 1.00 0.27 H new ATOM 0 HA GLN A 29 1.100 -2.968 8.544 1.00 0.33 H new ATOM 0 HB2 GLN A 29 -0.767 -1.788 7.498 1.00 0.45 H new ATOM 0 HB3 GLN A 29 -1.030 -3.123 6.394 1.00 0.45 H new ATOM 0 HG2 GLN A 29 -1.620 -4.629 8.213 1.00 0.57 H new ATOM 0 HG3 GLN A 29 -1.076 -3.484 9.423 1.00 0.57 H new ATOM 0 HE21 GLN A 29 -3.727 -4.420 7.308 1.00 2.38 H new ATOM 0 HE22 GLN A 29 -4.879 -3.218 7.897 1.00 2.38 H new ATOM 463 N GLN A 30 1.065 -5.348 6.244 1.00 0.24 N ATOM 464 CA GLN A 30 1.136 -6.784 6.030 1.00 0.27 C ATOM 465 C GLN A 30 2.583 -7.267 5.976 1.00 0.28 C ATOM 466 O GLN A 30 2.836 -8.456 5.845 1.00 0.51 O ATOM 467 CB GLN A 30 0.357 -7.132 4.764 1.00 0.38 C ATOM 468 CG GLN A 30 -0.098 -8.597 4.746 1.00 0.50 C ATOM 469 CD GLN A 30 -1.112 -8.877 3.639 1.00 1.63 C ATOM 470 OE1 GLN A 30 -1.483 -8.005 2.863 1.00 2.78 O ATOM 471 NE2 GLN A 30 -1.590 -10.112 3.552 1.00 2.28 N ATOM 0 H GLN A 30 1.098 -4.803 5.382 1.00 0.24 H new ATOM 0 HA GLN A 30 0.680 -7.305 6.872 1.00 0.27 H new ATOM 0 HB2 GLN A 30 -0.514 -6.482 4.686 1.00 0.38 H new ATOM 0 HB3 GLN A 30 0.980 -6.936 3.891 1.00 0.38 H new ATOM 0 HG2 GLN A 30 0.770 -9.243 4.612 1.00 0.50 H new ATOM 0 HG3 GLN A 30 -0.538 -8.850 5.711 1.00 0.50 H new ATOM 0 HE21 GLN A 30 -1.273 -10.829 4.205 1.00 2.28 H new ATOM 0 HE22 GLN A 30 -2.275 -10.344 2.833 1.00 2.28 H new ATOM 480 N ALA A 31 3.538 -6.356 6.131 1.00 0.18 N ATOM 481 CA ALA A 31 4.929 -6.672 6.373 1.00 0.24 C ATOM 482 C ALA A 31 5.122 -6.831 7.868 1.00 0.23 C ATOM 483 O ALA A 31 5.645 -7.840 8.312 1.00 0.27 O ATOM 484 CB ALA A 31 5.847 -5.566 5.846 1.00 0.33 C ATOM 0 H ALA A 31 3.355 -5.353 6.090 1.00 0.18 H new ATOM 0 HA ALA A 31 5.187 -7.593 5.850 1.00 0.24 H new ATOM 0 HB1 ALA A 31 6.886 -5.831 6.042 1.00 0.33 H new ATOM 0 HB2 ALA A 31 5.698 -5.451 4.772 1.00 0.33 H new ATOM 0 HB3 ALA A 31 5.611 -4.628 6.348 1.00 0.33 H new ATOM 490 N HIS A 32 4.728 -5.830 8.653 1.00 0.25 N ATOM 491 CA HIS A 32 5.025 -5.745 10.064 1.00 0.32 C ATOM 492 C HIS A 32 4.030 -6.567 10.845 1.00 0.28 C ATOM 493 O HIS A 32 4.428 -7.249 11.772 1.00 0.31 O ATOM 494 CB HIS A 32 5.043 -4.287 10.544 1.00 0.44 C ATOM 495 CG HIS A 32 6.264 -3.960 11.376 1.00 0.61 C ATOM 496 ND1 HIS A 32 6.302 -3.123 12.470 1.00 1.19 N ATOM 497 CD2 HIS A 32 7.529 -4.463 11.206 1.00 1.19 C ATOM 498 CE1 HIS A 32 7.560 -3.140 12.949 1.00 1.07 C ATOM 499 NE2 HIS A 32 8.341 -3.958 12.222 1.00 1.03 N ATOM 0 H HIS A 32 4.181 -5.041 8.308 1.00 0.25 H new ATOM 0 HA HIS A 32 6.023 -6.149 10.235 1.00 0.32 H new ATOM 0 HB2 HIS A 32 5.010 -3.624 9.679 1.00 0.44 H new ATOM 0 HB3 HIS A 32 4.146 -4.091 11.131 1.00 0.44 H new ATOM 0 HD2 HIS A 32 7.842 -5.135 10.420 1.00 1.19 H new ATOM 0 HE1 HIS A 32 7.897 -2.572 13.804 1.00 1.07 H new ATOM 0 HE2 HIS A 32 9.327 -4.167 12.381 1.00 1.03 H new ATOM 507 N SER A 33 2.754 -6.544 10.468 1.00 0.28 N ATOM 508 CA SER A 33 1.784 -7.468 11.049 1.00 0.33 C ATOM 509 C SER A 33 2.256 -8.893 10.789 1.00 0.26 C ATOM 510 O SER A 33 2.449 -9.673 11.720 1.00 0.28 O ATOM 511 CB SER A 33 0.370 -7.233 10.502 1.00 0.43 C ATOM 512 OG SER A 33 -0.579 -8.010 11.202 1.00 0.60 O ATOM 0 H SER A 33 2.371 -5.904 9.772 1.00 0.28 H new ATOM 0 HA SER A 33 1.723 -7.294 12.123 1.00 0.33 H new ATOM 0 HB2 SER A 33 0.114 -6.177 10.587 1.00 0.43 H new ATOM 0 HB3 SER A 33 0.340 -7.484 9.442 1.00 0.43 H new ATOM 0 HG SER A 33 -1.473 -7.842 10.837 1.00 0.60 H new ATOM 518 N ASN A 34 2.509 -9.216 9.519 1.00 0.24 N ATOM 519 CA ASN A 34 2.904 -10.572 9.148 1.00 0.26 C ATOM 520 C ASN A 34 4.217 -10.973 9.810 1.00 0.23 C ATOM 521 O ASN A 34 4.384 -12.109 10.220 1.00 0.31 O ATOM 522 CB ASN A 34 3.017 -10.703 7.632 1.00 0.37 C ATOM 523 CG ASN A 34 3.258 -12.145 7.211 1.00 0.74 C ATOM 524 OD1 ASN A 34 2.657 -13.064 7.750 1.00 1.07 O ATOM 525 ND2 ASN A 34 4.117 -12.365 6.225 1.00 1.40 N ATOM 0 H ASN A 34 2.448 -8.562 8.738 1.00 0.24 H new ATOM 0 HA ASN A 34 2.127 -11.249 9.504 1.00 0.26 H new ATOM 0 HB2 ASN A 34 2.103 -10.335 7.165 1.00 0.37 H new ATOM 0 HB3 ASN A 34 3.833 -10.077 7.272 1.00 0.37 H new ATOM 0 HD21 ASN A 34 4.288 -13.317 5.901 1.00 1.40 H new ATOM 0 HD22 ASN A 34 4.606 -11.582 5.791 1.00 1.40 H new ATOM 532 N ARG A 35 5.162 -10.047 9.930 1.00 0.21 N ATOM 533 CA ARG A 35 6.459 -10.242 10.533 1.00 0.30 C ATOM 534 C ARG A 35 6.297 -10.430 12.017 1.00 0.31 C ATOM 535 O ARG A 35 7.076 -11.157 12.589 1.00 0.39 O ATOM 536 CB ARG A 35 7.388 -9.050 10.246 1.00 0.42 C ATOM 537 CG ARG A 35 8.675 -9.071 11.077 1.00 1.68 C ATOM 538 CD ARG A 35 9.596 -7.895 10.713 1.00 1.97 C ATOM 539 NE ARG A 35 10.167 -7.254 11.911 1.00 2.93 N ATOM 540 CZ ARG A 35 10.891 -7.887 12.847 1.00 3.77 C ATOM 541 NH1 ARG A 35 11.250 -9.155 12.674 1.00 4.38 N ATOM 542 NH2 ARG A 35 11.244 -7.256 13.966 1.00 5.03 N ATOM 0 H ARG A 35 5.029 -9.095 9.590 1.00 0.21 H new ATOM 0 HA ARG A 35 6.915 -11.132 10.100 1.00 0.30 H new ATOM 0 HB2 ARG A 35 7.647 -9.047 9.187 1.00 0.42 H new ATOM 0 HB3 ARG A 35 6.850 -8.123 10.445 1.00 0.42 H new ATOM 0 HG2 ARG A 35 8.426 -9.026 12.137 1.00 1.68 H new ATOM 0 HG3 ARG A 35 9.201 -10.012 10.913 1.00 1.68 H new ATOM 0 HD2 ARG A 35 10.403 -8.250 10.072 1.00 1.97 H new ATOM 0 HD3 ARG A 35 9.034 -7.158 10.139 1.00 1.97 H new ATOM 0 HE ARG A 35 10.000 -6.256 12.038 1.00 2.93 H new ATOM 0 HH11 ARG A 35 10.975 -9.652 11.827 1.00 4.38 H new ATOM 0 HH12 ARG A 35 11.800 -9.631 13.389 1.00 4.38 H new ATOM 0 HH21 ARG A 35 10.964 -6.287 14.115 1.00 5.03 H new ATOM 0 HH22 ARG A 35 11.794 -7.742 14.674 1.00 5.03 H new ATOM 556 N LYS A 36 5.364 -9.757 12.675 1.00 0.31 N ATOM 557 CA LYS A 36 5.234 -9.862 14.123 1.00 0.39 C ATOM 558 C LYS A 36 4.623 -11.210 14.480 1.00 0.29 C ATOM 559 O LYS A 36 5.045 -11.882 15.414 1.00 0.35 O ATOM 560 CB LYS A 36 4.434 -8.679 14.652 1.00 0.53 C ATOM 561 CG LYS A 36 4.772 -8.246 16.085 1.00 0.72 C ATOM 562 CD LYS A 36 4.338 -6.780 16.251 1.00 1.49 C ATOM 563 CE LYS A 36 4.129 -6.364 17.711 1.00 1.86 C ATOM 564 NZ LYS A 36 5.384 -6.351 18.493 1.00 2.70 N ATOM 0 H LYS A 36 4.688 -9.135 12.232 1.00 0.31 H new ATOM 0 HA LYS A 36 6.211 -9.819 14.603 1.00 0.39 H new ATOM 0 HB2 LYS A 36 4.590 -7.830 13.987 1.00 0.53 H new ATOM 0 HB3 LYS A 36 3.374 -8.929 14.606 1.00 0.53 H new ATOM 0 HG2 LYS A 36 4.257 -8.880 16.807 1.00 0.72 H new ATOM 0 HG3 LYS A 36 5.840 -8.351 16.273 1.00 0.72 H new ATOM 0 HD2 LYS A 36 5.092 -6.133 15.802 1.00 1.49 H new ATOM 0 HD3 LYS A 36 3.411 -6.619 15.700 1.00 1.49 H new ATOM 0 HE2 LYS A 36 3.679 -5.372 17.739 1.00 1.86 H new ATOM 0 HE3 LYS A 36 3.422 -7.048 18.180 1.00 1.86 H new ATOM 0 HZ1 LYS A 36 5.181 -6.063 19.471 1.00 2.70 H new ATOM 0 HZ2 LYS A 36 5.803 -7.303 18.493 1.00 2.70 H new ATOM 0 HZ3 LYS A 36 6.052 -5.678 18.066 1.00 2.70 H new ATOM 578 N LEU A 37 3.621 -11.603 13.700 1.00 0.23 N ATOM 579 CA LEU A 37 2.920 -12.863 13.821 1.00 0.29 C ATOM 580 C LEU A 37 3.861 -14.025 13.503 1.00 0.23 C ATOM 581 O LEU A 37 3.952 -15.000 14.243 1.00 0.30 O ATOM 582 CB LEU A 37 1.709 -12.776 12.877 1.00 0.47 C ATOM 583 CG LEU A 37 0.978 -14.100 12.667 1.00 1.79 C ATOM 584 CD1 LEU A 37 0.398 -14.651 13.972 1.00 2.63 C ATOM 585 CD2 LEU A 37 -0.159 -13.894 11.661 1.00 2.58 C ATOM 0 H LEU A 37 3.266 -11.025 12.938 1.00 0.23 H new ATOM 0 HA LEU A 37 2.570 -13.050 14.836 1.00 0.29 H new ATOM 0 HB2 LEU A 37 1.005 -12.045 13.275 1.00 0.47 H new ATOM 0 HB3 LEU A 37 2.044 -12.402 11.909 1.00 0.47 H new ATOM 0 HG LEU A 37 1.702 -14.823 12.291 1.00 1.79 H new ATOM 0 HD11 LEU A 37 -0.113 -15.593 13.774 1.00 2.63 H new ATOM 0 HD12 LEU A 37 1.204 -14.818 14.686 1.00 2.63 H new ATOM 0 HD13 LEU A 37 -0.311 -13.934 14.386 1.00 2.63 H new ATOM 0 HD21 LEU A 37 -0.684 -14.837 11.507 1.00 2.58 H new ATOM 0 HD22 LEU A 37 -0.855 -13.149 12.046 1.00 2.58 H new ATOM 0 HD23 LEU A 37 0.253 -13.549 10.712 1.00 2.58 H new ATOM 597 N MET A 38 4.578 -13.916 12.393 1.00 0.21 N ATOM 598 CA MET A 38 5.486 -14.941 11.906 1.00 0.33 C ATOM 599 C MET A 38 6.715 -14.999 12.793 1.00 0.37 C ATOM 600 O MET A 38 7.219 -16.079 13.066 1.00 0.46 O ATOM 601 CB MET A 38 5.850 -14.642 10.454 1.00 0.44 C ATOM 602 CG MET A 38 6.713 -15.730 9.808 1.00 0.66 C ATOM 603 SD MET A 38 8.509 -15.515 9.954 1.00 2.04 S ATOM 604 CE MET A 38 8.744 -14.021 8.955 1.00 2.97 C ATOM 0 H MET A 38 4.542 -13.092 11.793 1.00 0.21 H new ATOM 0 HA MET A 38 5.006 -15.919 11.941 1.00 0.33 H new ATOM 0 HB2 MET A 38 4.934 -14.523 9.875 1.00 0.44 H new ATOM 0 HB3 MET A 38 6.382 -13.692 10.409 1.00 0.44 H new ATOM 0 HG2 MET A 38 6.445 -16.689 10.251 1.00 0.66 H new ATOM 0 HG3 MET A 38 6.459 -15.786 8.749 1.00 0.66 H new ATOM 0 HE1 MET A 38 9.783 -13.960 8.631 1.00 2.97 H new ATOM 0 HE2 MET A 38 8.093 -14.061 8.082 1.00 2.97 H new ATOM 0 HE3 MET A 38 8.498 -13.142 9.551 1.00 2.97 H new ATOM 614 N GLU A 39 7.153 -13.847 13.301 1.00 0.36 N ATOM 615 CA GLU A 39 8.232 -13.820 14.297 1.00 0.49 C ATOM 616 C GLU A 39 7.844 -14.698 15.492 1.00 0.50 C ATOM 617 O GLU A 39 8.706 -15.301 16.126 1.00 0.62 O ATOM 618 CB GLU A 39 8.539 -12.370 14.705 1.00 0.64 C ATOM 619 CG GLU A 39 9.611 -12.143 15.780 1.00 0.93 C ATOM 620 CD GLU A 39 11.011 -12.053 15.168 1.00 2.34 C ATOM 621 OE1 GLU A 39 11.653 -13.111 15.010 1.00 3.97 O ATOM 622 OE2 GLU A 39 11.417 -10.911 14.834 1.00 2.97 O ATOM 0 H GLU A 39 6.785 -12.930 13.046 1.00 0.36 H new ATOM 0 HA GLU A 39 9.148 -14.229 13.871 1.00 0.49 H new ATOM 0 HB2 GLU A 39 8.841 -11.827 13.810 1.00 0.64 H new ATOM 0 HB3 GLU A 39 7.612 -11.917 15.055 1.00 0.64 H new ATOM 0 HG2 GLU A 39 9.392 -11.225 16.325 1.00 0.93 H new ATOM 0 HG3 GLU A 39 9.581 -12.958 16.503 1.00 0.93 H new ATOM 629 N ILE A 40 6.546 -14.805 15.799 1.00 0.43 N ATOM 630 CA ILE A 40 6.113 -15.667 16.891 1.00 0.51 C ATOM 631 C ILE A 40 6.171 -17.133 16.471 1.00 0.52 C ATOM 632 O ILE A 40 6.665 -17.973 17.222 1.00 0.63 O ATOM 633 CB ILE A 40 4.746 -15.221 17.452 1.00 0.54 C ATOM 634 CG1 ILE A 40 4.919 -14.865 18.939 1.00 0.68 C ATOM 635 CG2 ILE A 40 3.585 -16.215 17.293 1.00 0.55 C ATOM 636 CD1 ILE A 40 5.287 -16.072 19.815 1.00 0.78 C ATOM 0 H ILE A 40 5.795 -14.314 15.314 1.00 0.43 H new ATOM 0 HA ILE A 40 6.807 -15.566 17.725 1.00 0.51 H new ATOM 0 HB ILE A 40 4.451 -14.365 16.845 1.00 0.54 H new ATOM 0 HG12 ILE A 40 5.695 -14.105 19.035 1.00 0.68 H new ATOM 0 HG13 ILE A 40 3.993 -14.425 19.310 1.00 0.68 H new ATOM 0 HG21 ILE A 40 2.680 -15.789 17.725 1.00 0.55 H new ATOM 0 HG22 ILE A 40 3.422 -16.417 16.234 1.00 0.55 H new ATOM 0 HG23 ILE A 40 3.829 -17.145 17.807 1.00 0.55 H new ATOM 0 HD11 ILE A 40 5.394 -15.751 20.851 1.00 0.78 H new ATOM 0 HD12 ILE A 40 4.501 -16.824 19.748 1.00 0.78 H new ATOM 0 HD13 ILE A 40 6.228 -16.499 19.469 1.00 0.78 H new ATOM 648 N ILE A 41 5.674 -17.460 15.277 1.00 0.48 N ATOM 649 CA ILE A 41 5.839 -18.802 14.716 1.00 0.58 C ATOM 650 C ILE A 41 7.228 -18.893 14.070 1.00 0.65 C ATOM 651 O ILE A 41 7.374 -19.100 12.869 1.00 0.93 O ATOM 652 CB ILE A 41 4.668 -19.151 13.773 1.00 0.67 C ATOM 653 CG1 ILE A 41 3.314 -19.076 14.509 1.00 1.70 C ATOM 654 CG2 ILE A 41 4.796 -20.556 13.156 1.00 1.87 C ATOM 655 CD1 ILE A 41 3.215 -19.985 15.741 1.00 2.25 C ATOM 0 H ILE A 41 5.155 -16.815 14.681 1.00 0.48 H new ATOM 0 HA ILE A 41 5.798 -19.562 15.497 1.00 0.58 H new ATOM 0 HB ILE A 41 4.710 -18.410 12.975 1.00 0.67 H new ATOM 0 HG12 ILE A 41 3.138 -18.045 14.817 1.00 1.70 H new ATOM 0 HG13 ILE A 41 2.519 -19.341 13.812 1.00 1.70 H new ATOM 0 HG21 ILE A 41 3.944 -20.745 12.502 1.00 1.87 H new ATOM 0 HG22 ILE A 41 5.718 -20.617 12.578 1.00 1.87 H new ATOM 0 HG23 ILE A 41 4.816 -21.302 13.951 1.00 1.87 H new ATOM 0 HD11 ILE A 41 2.232 -19.871 16.199 1.00 2.25 H new ATOM 0 HD12 ILE A 41 3.357 -21.023 15.440 1.00 2.25 H new ATOM 0 HD13 ILE A 41 3.985 -19.707 16.461 1.00 2.25 H new