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 X(o=0,f=-0.039) USER MOD Single : A 21 MET CE :methyl 171:sc= -2.53 (180deg=-3.41!) 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= -0.33 K(o=-0.33,f=-3.5!) USER MOD Single : A 32 HIS : no HE2:sc= 0.294 K(o=0.29,f=-2.9!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -2.369 10.378 -12.510 1.00 0.54 N ATOM 187 CA HIS A 13 -1.298 10.944 -11.707 1.00 0.50 C ATOM 188 C HIS A 13 -1.483 10.572 -10.238 1.00 0.42 C ATOM 189 O HIS A 13 -0.584 10.003 -9.619 1.00 0.42 O ATOM 190 CB HIS A 13 -1.207 12.459 -11.917 1.00 0.56 C ATOM 191 CG HIS A 13 -0.001 13.082 -11.257 1.00 1.06 C ATOM 192 ND1 HIS A 13 1.295 12.616 -11.325 1.00 1.84 N ATOM 193 CD2 HIS A 13 0.008 14.224 -10.504 1.00 2.33 C ATOM 194 CE1 HIS A 13 2.065 13.467 -10.623 1.00 2.10 C ATOM 195 NE2 HIS A 13 1.327 14.463 -10.110 1.00 2.48 N ATOM 0 HA HIS A 13 -0.347 10.521 -12.032 1.00 0.50 H new ATOM 0 HB2 HIS A 13 -1.177 12.669 -12.986 1.00 0.56 H new ATOM 0 HB3 HIS A 13 -2.110 12.928 -11.525 1.00 0.56 H new ATOM 0 HD2 HIS A 13 -0.850 14.832 -10.258 1.00 2.33 H new ATOM 0 HE1 HIS A 13 3.132 13.363 -10.490 1.00 2.10 H new ATOM 0 HE2 HIS A 13 1.663 15.242 -9.544 1.00 2.48 H new ATOM 203 N LEU A 14 -2.655 10.868 -9.672 1.00 0.42 N ATOM 204 CA LEU A 14 -2.893 10.680 -8.245 1.00 0.40 C ATOM 205 C LEU A 14 -3.017 9.214 -7.854 1.00 0.45 C ATOM 206 O LEU A 14 -3.103 8.927 -6.665 1.00 0.50 O ATOM 207 CB LEU A 14 -4.078 11.523 -7.743 1.00 0.57 C ATOM 208 CG LEU A 14 -5.479 10.899 -7.908 1.00 1.57 C ATOM 209 CD1 LEU A 14 -5.916 10.007 -6.736 1.00 2.44 C ATOM 210 CD2 LEU A 14 -6.511 12.022 -8.039 1.00 2.41 C ATOM 0 H LEU A 14 -3.455 11.240 -10.185 1.00 0.42 H new ATOM 0 HA LEU A 14 -2.004 11.050 -7.735 1.00 0.40 H new ATOM 0 HB2 LEU A 14 -3.922 11.738 -6.686 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -4.065 12.478 -8.268 1.00 0.57 H new ATOM 0 HG LEU A 14 -5.422 10.268 -8.795 1.00 1.57 H new ATOM 0 HD11 LEU A 14 -6.911 9.609 -6.933 1.00 2.44 H new ATOM 0 HD12 LEU A 14 -5.212 9.183 -6.624 1.00 2.44 H new ATOM 0 HD13 LEU A 14 -5.935 10.595 -5.819 1.00 2.44 H new ATOM 0 HD21 LEU A 14 -7.505 11.591 -8.156 1.00 2.41 H new ATOM 0 HD22 LEU A 14 -6.488 12.643 -7.144 1.00 2.41 H new ATOM 0 HD23 LEU A 14 -6.275 12.633 -8.911 1.00 2.41 H new ATOM 235 N ARG A 16 -0.526 7.452 -7.938 1.00 0.45 N ATOM 236 CA ARG A 16 0.683 7.318 -7.141 1.00 0.41 C ATOM 237 C ARG A 16 0.489 7.712 -5.675 1.00 0.39 C ATOM 238 O ARG A 16 1.378 7.482 -4.872 1.00 0.58 O ATOM 239 CB ARG A 16 1.884 8.005 -7.800 1.00 0.46 C ATOM 240 CG ARG A 16 2.732 6.951 -8.525 1.00 0.65 C ATOM 241 CD ARG A 16 1.904 6.167 -9.550 1.00 0.71 C ATOM 242 NE ARG A 16 2.733 5.189 -10.261 1.00 1.12 N ATOM 243 CZ ARG A 16 2.592 4.872 -11.553 1.00 1.43 C ATOM 244 NH1 ARG A 16 1.519 5.288 -12.234 1.00 2.08 N ATOM 245 NH2 ARG A 16 3.522 4.147 -12.174 1.00 1.75 N ATOM 0 HA ARG A 16 0.916 6.253 -7.114 1.00 0.41 H new ATOM 0 HB2 ARG A 16 1.543 8.763 -8.505 1.00 0.46 H new ATOM 0 HB3 ARG A 16 2.484 8.517 -7.047 1.00 0.46 H new ATOM 0 HG2 ARG A 16 3.567 7.438 -9.028 1.00 0.65 H new ATOM 0 HG3 ARG A 16 3.157 6.261 -7.796 1.00 0.65 H new ATOM 0 HD2 ARG A 16 1.085 5.655 -9.045 1.00 0.71 H new ATOM 0 HD3 ARG A 16 1.456 6.857 -10.265 1.00 0.71 H new ATOM 0 HE ARG A 16 3.468 4.718 -9.734 1.00 1.12 H new ATOM 0 HH11 ARG A 16 0.805 5.849 -11.768 1.00 2.08 H new ATOM 0 HH12 ARG A 16 1.414 5.045 -13.219 1.00 2.08 H new ATOM 0 HH21 ARG A 16 4.347 3.831 -11.664 1.00 1.75 H new ATOM 0 HH22 ARG A 16 3.409 3.908 -13.159 1.00 1.75 H new ATOM 259 N GLU A 17 -0.691 8.208 -5.316 1.00 0.49 N ATOM 260 CA GLU A 17 -1.164 8.427 -3.969 1.00 0.51 C ATOM 261 C GLU A 17 -2.076 7.249 -3.608 1.00 0.53 C ATOM 262 O GLU A 17 -1.785 6.403 -2.772 1.00 0.54 O ATOM 263 CB GLU A 17 -1.901 9.771 -3.899 1.00 0.58 C ATOM 264 CG GLU A 17 -1.297 10.744 -2.884 1.00 0.61 C ATOM 265 CD GLU A 17 -0.022 11.393 -3.425 1.00 2.04 C ATOM 266 OE1 GLU A 17 0.969 10.649 -3.585 1.00 3.38 O ATOM 267 OE2 GLU A 17 -0.061 12.618 -3.675 1.00 2.86 O ATOM 0 H GLU A 17 -1.383 8.484 -6.012 1.00 0.49 H new ATOM 0 HA GLU A 17 -0.343 8.476 -3.254 1.00 0.51 H new ATOM 0 HB2 GLU A 17 -1.891 10.234 -4.886 1.00 0.58 H new ATOM 0 HB3 GLU A 17 -2.945 9.591 -3.642 1.00 0.58 H new ATOM 0 HG2 GLU A 17 -2.026 11.517 -2.640 1.00 0.61 H new ATOM 0 HG3 GLU A 17 -1.073 10.214 -1.958 1.00 0.61 H new ATOM 274 N VAL A 18 -3.206 7.130 -4.288 1.00 0.61 N ATOM 275 CA VAL A 18 -4.294 6.291 -3.783 1.00 0.76 C ATOM 276 C VAL A 18 -4.038 4.810 -4.054 1.00 0.77 C ATOM 277 O VAL A 18 -4.758 3.959 -3.542 1.00 0.90 O ATOM 278 CB VAL A 18 -5.656 6.762 -4.345 1.00 0.89 C ATOM 279 CG1 VAL A 18 -6.392 5.779 -5.274 1.00 1.00 C ATOM 280 CG2 VAL A 18 -6.606 7.057 -3.186 1.00 1.09 C ATOM 0 H VAL A 18 -3.397 7.593 -5.177 1.00 0.61 H new ATOM 0 HA VAL A 18 -4.331 6.404 -2.699 1.00 0.76 H new ATOM 0 HB VAL A 18 -5.401 7.633 -4.948 1.00 0.89 H new ATOM 0 HG11 VAL A 18 -7.332 6.223 -5.602 1.00 1.00 H new ATOM 0 HG12 VAL A 18 -5.770 5.564 -6.143 1.00 1.00 H new ATOM 0 HG13 VAL A 18 -6.596 4.853 -4.736 1.00 1.00 H new ATOM 0 HG21 VAL A 18 -7.567 7.389 -3.579 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -6.749 6.153 -2.594 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -6.181 7.839 -2.557 1.00 1.09 H new ATOM 290 N LEU A 19 -3.006 4.490 -4.834 1.00 0.66 N ATOM 291 CA LEU A 19 -2.600 3.142 -5.149 1.00 0.71 C ATOM 292 C LEU A 19 -1.191 2.886 -4.660 1.00 0.58 C ATOM 293 O LEU A 19 -0.953 1.825 -4.115 1.00 0.59 O ATOM 294 CB LEU A 19 -2.776 2.879 -6.645 1.00 0.79 C ATOM 295 CG LEU A 19 -2.869 1.380 -6.959 1.00 0.94 C ATOM 296 CD1 LEU A 19 -3.702 1.187 -8.229 1.00 0.99 C ATOM 297 CD2 LEU A 19 -1.501 0.717 -7.174 1.00 1.04 C ATOM 0 H LEU A 19 -2.416 5.196 -5.274 1.00 0.66 H new ATOM 0 HA LEU A 19 -3.240 2.432 -4.626 1.00 0.71 H new ATOM 0 HB2 LEU A 19 -3.678 3.380 -6.997 1.00 0.79 H new ATOM 0 HB3 LEU A 19 -1.937 3.312 -7.190 1.00 0.79 H new ATOM 0 HG LEU A 19 -3.330 0.906 -6.093 1.00 0.94 H new ATOM 0 HD11 LEU A 19 -3.773 0.124 -8.459 1.00 0.99 H new ATOM 0 HD12 LEU A 19 -4.702 1.592 -8.073 1.00 0.99 H new ATOM 0 HD13 LEU A 19 -3.225 1.707 -9.060 1.00 0.99 H new ATOM 0 HD21 LEU A 19 -1.640 -0.342 -7.392 1.00 1.04 H new ATOM 0 HD22 LEU A 19 -0.992 1.196 -8.011 1.00 1.04 H new ATOM 0 HD23 LEU A 19 -0.898 0.826 -6.272 1.00 1.04 H new ATOM 309 N GLU A 20 -0.246 3.808 -4.819 1.00 0.48 N ATOM 310 CA GLU A 20 1.098 3.574 -4.324 1.00 0.38 C ATOM 311 C GLU A 20 1.109 3.724 -2.806 1.00 0.32 C ATOM 312 O GLU A 20 1.657 2.873 -2.117 1.00 0.32 O ATOM 313 CB GLU A 20 2.096 4.527 -4.986 1.00 0.38 C ATOM 314 CG GLU A 20 3.408 3.866 -5.423 1.00 0.65 C ATOM 315 CD GLU A 20 3.240 3.136 -6.765 1.00 2.66 C ATOM 316 OE1 GLU A 20 2.813 1.961 -6.720 1.00 3.95 O ATOM 317 OE2 GLU A 20 3.510 3.760 -7.823 1.00 3.74 O ATOM 0 H GLU A 20 -0.386 4.708 -5.279 1.00 0.48 H new ATOM 0 HA GLU A 20 1.405 2.560 -4.579 1.00 0.38 H new ATOM 0 HB2 GLU A 20 1.624 4.980 -5.858 1.00 0.38 H new ATOM 0 HB3 GLU A 20 2.324 5.335 -4.291 1.00 0.38 H new ATOM 0 HG2 GLU A 20 4.188 4.622 -5.512 1.00 0.65 H new ATOM 0 HG3 GLU A 20 3.735 3.160 -4.660 1.00 0.65 H new ATOM 324 N MET A 21 0.493 4.780 -2.263 1.00 0.35 N ATOM 325 CA MET A 21 0.438 4.981 -0.825 1.00 0.41 C ATOM 326 C MET A 21 -0.489 3.946 -0.222 1.00 0.46 C ATOM 327 O MET A 21 -0.131 3.335 0.773 1.00 0.46 O ATOM 328 CB MET A 21 -0.035 6.389 -0.434 1.00 0.56 C ATOM 329 CG MET A 21 1.004 7.111 0.422 1.00 0.75 C ATOM 330 SD MET A 21 2.542 7.489 -0.468 1.00 2.82 S ATOM 331 CE MET A 21 1.855 8.211 -1.988 1.00 3.07 C ATOM 0 H MET A 21 0.027 5.506 -2.806 1.00 0.35 H new ATOM 0 HA MET A 21 1.451 4.872 -0.438 1.00 0.41 H new ATOM 0 HB2 MET A 21 -0.234 6.970 -1.334 1.00 0.56 H new ATOM 0 HB3 MET A 21 -0.975 6.319 0.114 1.00 0.56 H new ATOM 0 HG2 MET A 21 0.573 8.040 0.796 1.00 0.75 H new ATOM 0 HG3 MET A 21 1.238 6.496 1.291 1.00 0.75 H new ATOM 0 HE1 MET A 21 2.660 8.645 -2.581 1.00 3.07 H new ATOM 0 HE2 MET A 21 1.357 7.434 -2.567 1.00 3.07 H new ATOM 0 HE3 MET A 21 1.136 8.988 -1.729 1.00 3.07 H new ATOM 341 N ALA A 22 -1.677 3.735 -0.797 1.00 0.56 N ATOM 342 CA ALA A 22 -2.559 2.710 -0.240 1.00 0.67 C ATOM 343 C ALA A 22 -1.883 1.337 -0.262 1.00 0.61 C ATOM 344 O ALA A 22 -1.893 0.611 0.730 1.00 0.64 O ATOM 345 CB ALA A 22 -3.888 2.656 -0.991 1.00 0.80 C ATOM 0 H ALA A 22 -2.037 4.235 -1.610 1.00 0.56 H new ATOM 0 HA ALA A 22 -2.763 2.980 0.796 1.00 0.67 H new ATOM 0 HB1 ALA A 22 -4.522 1.885 -0.554 1.00 0.80 H new ATOM 0 HB2 ALA A 22 -4.388 3.622 -0.916 1.00 0.80 H new ATOM 0 HB3 ALA A 22 -3.704 2.423 -2.040 1.00 0.80 H new ATOM 351 N ARG A 23 -1.304 0.954 -1.402 1.00 0.57 N ATOM 352 CA ARG A 23 -0.728 -0.374 -1.548 1.00 0.57 C ATOM 353 C ARG A 23 0.490 -0.526 -0.656 1.00 0.40 C ATOM 354 O ARG A 23 0.721 -1.612 -0.146 1.00 0.42 O ATOM 355 CB ARG A 23 -0.393 -0.683 -3.011 1.00 0.69 C ATOM 356 CG ARG A 23 0.064 -2.131 -3.186 1.00 1.24 C ATOM 357 CD ARG A 23 0.121 -2.513 -4.671 1.00 1.41 C ATOM 358 NE ARG A 23 1.502 -2.646 -5.160 1.00 1.88 N ATOM 359 CZ ARG A 23 1.865 -2.667 -6.450 1.00 2.71 C ATOM 360 NH1 ARG A 23 0.947 -2.522 -7.407 1.00 3.42 N ATOM 361 NH2 ARG A 23 3.143 -2.847 -6.783 1.00 3.85 N ATOM 0 H ARG A 23 -1.224 1.544 -2.230 1.00 0.57 H new ATOM 0 HA ARG A 23 -1.474 -1.103 -1.230 1.00 0.57 H new ATOM 0 HB2 ARG A 23 -1.269 -0.499 -3.633 1.00 0.69 H new ATOM 0 HB3 ARG A 23 0.391 -0.009 -3.356 1.00 0.69 H new ATOM 0 HG2 ARG A 23 1.047 -2.263 -2.735 1.00 1.24 H new ATOM 0 HG3 ARG A 23 -0.620 -2.798 -2.661 1.00 1.24 H new ATOM 0 HD2 ARG A 23 -0.408 -3.454 -4.823 1.00 1.41 H new ATOM 0 HD3 ARG A 23 -0.399 -1.757 -5.259 1.00 1.41 H new ATOM 0 HE ARG A 23 2.242 -2.729 -4.462 1.00 1.88 H new ATOM 0 HH11 ARG A 23 -0.034 -2.395 -7.158 1.00 3.42 H new ATOM 0 HH12 ARG A 23 1.226 -2.538 -8.388 1.00 3.42 H new ATOM 0 HH21 ARG A 23 3.847 -2.969 -6.055 1.00 3.85 H new ATOM 0 HH22 ARG A 23 3.417 -2.863 -7.765 1.00 3.85 H new ATOM 375 N ALA A 24 1.280 0.530 -0.484 1.00 0.28 N ATOM 376 CA ALA A 24 2.455 0.526 0.360 1.00 0.22 C ATOM 377 C ALA A 24 2.051 0.359 1.811 1.00 0.24 C ATOM 378 O ALA A 24 2.598 -0.491 2.489 1.00 0.23 O ATOM 379 CB ALA A 24 3.254 1.817 0.194 1.00 0.29 C ATOM 0 H ALA A 24 1.112 1.427 -0.940 1.00 0.28 H new ATOM 0 HA ALA A 24 3.085 -0.311 0.059 1.00 0.22 H new ATOM 0 HB1 ALA A 24 4.132 1.787 0.840 1.00 0.29 H new ATOM 0 HB2 ALA A 24 3.571 1.918 -0.844 1.00 0.29 H new ATOM 0 HB3 ALA A 24 2.631 2.668 0.468 1.00 0.29 H new ATOM 385 N GLU A 25 1.107 1.161 2.294 1.00 0.36 N ATOM 386 CA GLU A 25 0.625 1.120 3.663 1.00 0.52 C ATOM 387 C GLU A 25 0.016 -0.245 3.956 1.00 0.53 C ATOM 388 O GLU A 25 0.165 -0.763 5.054 1.00 0.58 O ATOM 389 CB GLU A 25 -0.367 2.260 3.909 1.00 0.73 C ATOM 390 CG GLU A 25 -0.754 2.341 5.390 1.00 0.95 C ATOM 391 CD GLU A 25 -1.532 3.623 5.686 1.00 1.90 C ATOM 392 OE1 GLU A 25 -2.728 3.665 5.320 1.00 2.41 O ATOM 393 OE2 GLU A 25 -0.918 4.545 6.268 1.00 3.19 O ATOM 0 H GLU A 25 0.647 1.874 1.727 1.00 0.36 H new ATOM 0 HA GLU A 25 1.459 1.264 4.350 1.00 0.52 H new ATOM 0 HB2 GLU A 25 0.074 3.205 3.592 1.00 0.73 H new ATOM 0 HB3 GLU A 25 -1.260 2.106 3.304 1.00 0.73 H new ATOM 0 HG2 GLU A 25 -1.358 1.475 5.659 1.00 0.95 H new ATOM 0 HG3 GLU A 25 0.144 2.307 6.006 1.00 0.95 H new ATOM 400 N GLN A 26 -0.621 -0.870 2.969 1.00 0.54 N ATOM 401 CA GLN A 26 -1.087 -2.232 3.099 1.00 0.63 C ATOM 402 C GLN A 26 0.085 -3.196 3.151 1.00 0.50 C ATOM 403 O GLN A 26 0.104 -4.079 4.001 1.00 0.55 O ATOM 404 CB GLN A 26 -2.088 -2.592 1.997 1.00 0.77 C ATOM 405 CG GLN A 26 -2.430 -4.089 2.037 1.00 0.94 C ATOM 406 CD GLN A 26 -3.780 -4.392 1.395 1.00 1.83 C ATOM 407 OE1 GLN A 26 -4.023 -4.064 0.242 1.00 2.58 O ATOM 408 NE2 GLN A 26 -4.678 -5.036 2.131 1.00 3.09 N ATOM 0 H GLN A 26 -0.824 -0.443 2.065 1.00 0.54 H new ATOM 0 HA GLN A 26 -1.624 -2.320 4.043 1.00 0.63 H new ATOM 0 HB2 GLN A 26 -2.997 -2.003 2.119 1.00 0.77 H new ATOM 0 HB3 GLN A 26 -1.671 -2.336 1.023 1.00 0.77 H new ATOM 0 HG2 GLN A 26 -1.651 -4.651 1.522 1.00 0.94 H new ATOM 0 HG3 GLN A 26 -2.438 -4.430 3.072 1.00 0.94 H new ATOM 0 HE21 GLN A 26 -4.456 -5.301 3.091 1.00 3.09 H new ATOM 0 HE22 GLN A 26 -5.590 -5.266 1.737 1.00 3.09 H new ATOM 417 N LEU A 27 1.073 -3.055 2.272 1.00 0.38 N ATOM 418 CA LEU A 27 2.208 -3.958 2.289 1.00 0.35 C ATOM 419 C LEU A 27 3.039 -3.727 3.544 1.00 0.23 C ATOM 420 O LEU A 27 3.761 -4.620 3.953 1.00 0.26 O ATOM 421 CB LEU A 27 3.054 -3.777 1.020 1.00 0.43 C ATOM 422 CG LEU A 27 2.824 -4.912 0.001 1.00 0.74 C ATOM 423 CD1 LEU A 27 2.397 -4.354 -1.355 1.00 0.87 C ATOM 424 CD2 LEU A 27 4.095 -5.746 -0.176 1.00 1.10 C ATOM 0 H LEU A 27 1.107 -2.334 1.551 1.00 0.38 H new ATOM 0 HA LEU A 27 1.846 -4.986 2.305 1.00 0.35 H new ATOM 0 HB2 LEU A 27 2.812 -2.820 0.557 1.00 0.43 H new ATOM 0 HB3 LEU A 27 4.109 -3.742 1.291 1.00 0.43 H new ATOM 0 HG LEU A 27 2.027 -5.545 0.391 1.00 0.74 H new ATOM 0 HD11 LEU A 27 2.242 -5.176 -2.054 1.00 0.87 H new ATOM 0 HD12 LEU A 27 1.469 -3.794 -1.242 1.00 0.87 H new ATOM 0 HD13 LEU A 27 3.175 -3.694 -1.738 1.00 0.87 H new ATOM 0 HD21 LEU A 27 3.911 -6.541 -0.899 1.00 1.10 H new ATOM 0 HD22 LEU A 27 4.902 -5.108 -0.536 1.00 1.10 H new ATOM 0 HD23 LEU A 27 4.379 -6.184 0.781 1.00 1.10 H new ATOM 436 N ALA A 28 2.945 -2.555 4.165 1.00 0.23 N ATOM 437 CA ALA A 28 3.755 -2.175 5.305 1.00 0.28 C ATOM 438 C ALA A 28 3.108 -2.744 6.554 1.00 0.32 C ATOM 439 O ALA A 28 3.758 -3.417 7.348 1.00 0.33 O ATOM 440 CB ALA A 28 3.870 -0.650 5.385 1.00 0.38 C ATOM 0 H ALA A 28 2.287 -1.830 3.879 1.00 0.23 H new ATOM 0 HA ALA A 28 4.765 -2.573 5.207 1.00 0.28 H new ATOM 0 HB1 ALA A 28 4.481 -0.376 6.245 1.00 0.38 H new ATOM 0 HB2 ALA A 28 4.335 -0.272 4.475 1.00 0.38 H new ATOM 0 HB3 ALA A 28 2.876 -0.215 5.492 1.00 0.38 H new ATOM 446 N GLN A 29 1.804 -2.527 6.703 1.00 0.38 N ATOM 447 CA GLN A 29 1.021 -3.114 7.769 1.00 0.47 C ATOM 448 C GLN A 29 1.126 -4.633 7.690 1.00 0.41 C ATOM 449 O GLN A 29 1.281 -5.296 8.706 1.00 0.44 O ATOM 450 CB GLN A 29 -0.432 -2.639 7.678 1.00 0.59 C ATOM 451 CG GLN A 29 -1.273 -3.199 8.832 1.00 0.75 C ATOM 452 CD GLN A 29 -2.708 -2.689 8.772 1.00 1.44 C ATOM 453 OE1 GLN A 29 -3.023 -1.626 9.288 1.00 2.63 O ATOM 454 NE2 GLN A 29 -3.607 -3.440 8.146 1.00 2.16 N ATOM 0 H GLN A 29 1.262 -1.931 6.077 1.00 0.38 H new ATOM 0 HA GLN A 29 1.408 -2.794 8.737 1.00 0.47 H new ATOM 0 HB2 GLN A 29 -0.463 -1.550 7.698 1.00 0.59 H new ATOM 0 HB3 GLN A 29 -0.861 -2.953 6.726 1.00 0.59 H new ATOM 0 HG2 GLN A 29 -1.270 -4.288 8.791 1.00 0.75 H new ATOM 0 HG3 GLN A 29 -0.824 -2.915 9.783 1.00 0.75 H new ATOM 0 HE21 GLN A 29 -3.326 -4.324 7.721 1.00 2.16 H new ATOM 0 HE22 GLN A 29 -4.578 -3.133 8.090 1.00 2.16 H new ATOM 463 N GLN A 30 1.067 -5.196 6.486 1.00 0.35 N ATOM 464 CA GLN A 30 1.016 -6.632 6.275 1.00 0.35 C ATOM 465 C GLN A 30 2.418 -7.207 6.094 1.00 0.25 C ATOM 466 O GLN A 30 2.575 -8.413 5.958 1.00 0.47 O ATOM 467 CB GLN A 30 0.117 -6.938 5.071 1.00 0.56 C ATOM 468 CG GLN A 30 -0.586 -8.297 5.182 1.00 0.83 C ATOM 469 CD GLN A 30 -1.781 -8.241 6.136 1.00 2.54 C ATOM 470 OE1 GLN A 30 -1.745 -7.590 7.173 1.00 4.00 O ATOM 471 NE2 GLN A 30 -2.876 -8.913 5.800 1.00 3.08 N ATOM 0 H GLN A 30 1.053 -4.656 5.621 1.00 0.35 H new ATOM 0 HA GLN A 30 0.589 -7.111 7.156 1.00 0.35 H new ATOM 0 HB2 GLN A 30 -0.633 -6.153 4.975 1.00 0.56 H new ATOM 0 HB3 GLN A 30 0.717 -6.918 4.161 1.00 0.56 H new ATOM 0 HG2 GLN A 30 -0.923 -8.614 4.195 1.00 0.83 H new ATOM 0 HG3 GLN A 30 0.124 -9.046 5.532 1.00 0.83 H new ATOM 0 HE21 GLN A 30 -2.898 -9.453 4.935 1.00 3.08 H new ATOM 0 HE22 GLN A 30 -3.695 -8.889 6.407 1.00 3.08 H new ATOM 480 N ALA A 31 3.443 -6.362 6.128 1.00 0.17 N ATOM 481 CA ALA A 31 4.825 -6.778 6.235 1.00 0.28 C ATOM 482 C ALA A 31 5.156 -6.922 7.704 1.00 0.29 C ATOM 483 O ALA A 31 5.644 -7.957 8.123 1.00 0.35 O ATOM 484 CB ALA A 31 5.768 -5.751 5.604 1.00 0.37 C ATOM 0 H ALA A 31 3.327 -5.350 6.081 1.00 0.17 H new ATOM 0 HA ALA A 31 4.956 -7.721 5.705 1.00 0.28 H new ATOM 0 HB1 ALA A 31 6.798 -6.094 5.702 1.00 0.37 H new ATOM 0 HB2 ALA A 31 5.523 -5.633 4.548 1.00 0.37 H new ATOM 0 HB3 ALA A 31 5.655 -4.793 6.112 1.00 0.37 H new ATOM 490 N HIS A 32 4.926 -5.878 8.494 1.00 0.34 N ATOM 491 CA HIS A 32 5.382 -5.802 9.860 1.00 0.49 C ATOM 492 C HIS A 32 4.448 -6.600 10.734 1.00 0.46 C ATOM 493 O HIS A 32 4.920 -7.325 11.592 1.00 0.54 O ATOM 494 CB HIS A 32 5.458 -4.351 10.351 1.00 0.64 C ATOM 495 CG HIS A 32 6.718 -4.068 11.136 1.00 0.83 C ATOM 496 ND1 HIS A 32 7.324 -2.839 11.274 1.00 1.19 N ATOM 497 CD2 HIS A 32 7.479 -4.981 11.819 1.00 1.06 C ATOM 498 CE1 HIS A 32 8.434 -3.017 12.012 1.00 1.22 C ATOM 499 NE2 HIS A 32 8.581 -4.309 12.353 1.00 1.15 N ATOM 0 H HIS A 32 4.409 -5.053 8.190 1.00 0.34 H new ATOM 0 HA HIS A 32 6.389 -6.216 9.914 1.00 0.49 H new ATOM 0 HB2 HIS A 32 5.409 -3.679 9.495 1.00 0.64 H new ATOM 0 HB3 HIS A 32 4.590 -4.136 10.974 1.00 0.64 H new ATOM 0 HD1 HIS A 32 6.992 -1.956 10.887 1.00 1.19 H new ATOM 0 HD2 HIS A 32 7.264 -6.034 11.925 1.00 1.06 H new ATOM 0 HE1 HIS A 32 9.116 -2.228 12.293 1.00 1.22 H new ATOM 507 N SER A 33 3.138 -6.485 10.522 1.00 0.43 N ATOM 508 CA SER A 33 2.179 -7.311 11.245 1.00 0.51 C ATOM 509 C SER A 33 2.458 -8.773 10.930 1.00 0.35 C ATOM 510 O SER A 33 2.626 -9.588 11.832 1.00 0.35 O ATOM 511 CB SER A 33 0.729 -6.920 10.928 1.00 0.67 C ATOM 512 OG SER A 33 -0.163 -7.525 11.842 1.00 0.90 O ATOM 0 H SER A 33 2.721 -5.832 9.859 1.00 0.43 H new ATOM 0 HA SER A 33 2.301 -7.147 12.316 1.00 0.51 H new ATOM 0 HB2 SER A 33 0.622 -5.836 10.971 1.00 0.67 H new ATOM 0 HB3 SER A 33 0.479 -7.225 9.912 1.00 0.67 H new ATOM 0 HG SER A 33 -1.082 -7.263 11.625 1.00 0.90 H new ATOM 518 N ASN A 34 2.544 -9.112 9.645 1.00 0.27 N ATOM 519 CA ASN A 34 2.765 -10.502 9.257 1.00 0.31 C ATOM 520 C ASN A 34 4.116 -11.009 9.752 1.00 0.28 C ATOM 521 O ASN A 34 4.238 -12.148 10.174 1.00 0.37 O ATOM 522 CB ASN A 34 2.665 -10.670 7.744 1.00 0.51 C ATOM 523 CG ASN A 34 2.683 -12.137 7.346 1.00 0.84 C ATOM 524 OD1 ASN A 34 2.071 -12.970 8.000 1.00 1.19 O ATOM 525 ND2 ASN A 34 3.360 -12.474 6.256 1.00 1.45 N ATOM 0 H ASN A 34 2.466 -8.456 8.868 1.00 0.27 H new ATOM 0 HA ASN A 34 1.983 -11.098 9.727 1.00 0.31 H new ATOM 0 HB2 ASN A 34 1.747 -10.205 7.385 1.00 0.51 H new ATOM 0 HB3 ASN A 34 3.494 -10.151 7.263 1.00 0.51 H new ATOM 0 HD21 ASN A 34 3.378 -13.446 5.947 1.00 1.45 H new ATOM 0 HD22 ASN A 34 3.863 -11.761 5.727 1.00 1.45 H new ATOM 532 N ARG A 35 5.144 -10.166 9.717 1.00 0.32 N ATOM 533 CA ARG A 35 6.486 -10.495 10.132 1.00 0.56 C ATOM 534 C ARG A 35 6.504 -10.687 11.618 1.00 0.63 C ATOM 535 O ARG A 35 7.253 -11.526 12.060 1.00 0.83 O ATOM 536 CB ARG A 35 7.519 -9.428 9.724 1.00 0.70 C ATOM 537 CG ARG A 35 8.929 -9.781 10.225 1.00 1.37 C ATOM 538 CD ARG A 35 9.996 -8.832 9.670 1.00 1.87 C ATOM 539 NE ARG A 35 10.032 -7.541 10.378 1.00 2.24 N ATOM 540 CZ ARG A 35 10.938 -6.581 10.148 1.00 2.74 C ATOM 541 NH1 ARG A 35 11.845 -6.742 9.183 1.00 2.96 N ATOM 542 NH2 ARG A 35 10.943 -5.465 10.875 1.00 3.97 N ATOM 0 H ARG A 35 5.053 -9.205 9.386 1.00 0.32 H new ATOM 0 HA ARG A 35 6.773 -11.415 9.622 1.00 0.56 H new ATOM 0 HB2 ARG A 35 7.532 -9.331 8.638 1.00 0.70 H new ATOM 0 HB3 ARG A 35 7.221 -8.460 10.127 1.00 0.70 H new ATOM 0 HG2 ARG A 35 8.945 -9.745 11.314 1.00 1.37 H new ATOM 0 HG3 ARG A 35 9.170 -10.804 9.936 1.00 1.37 H new ATOM 0 HD2 ARG A 35 10.974 -9.309 9.742 1.00 1.87 H new ATOM 0 HD3 ARG A 35 9.805 -8.656 8.611 1.00 1.87 H new ATOM 0 HE ARG A 35 9.322 -7.367 11.089 1.00 2.24 H new ATOM 0 HH11 ARG A 35 11.848 -7.594 8.623 1.00 2.96 H new ATOM 0 HH12 ARG A 35 12.536 -6.013 9.006 1.00 2.96 H new ATOM 0 HH21 ARG A 35 10.253 -5.335 11.615 1.00 3.97 H new ATOM 0 HH22 ARG A 35 11.637 -4.740 10.692 1.00 3.97 H new ATOM 556 N LYS A 36 5.747 -9.923 12.396 1.00 0.60 N ATOM 557 CA LYS A 36 5.800 -10.044 13.846 1.00 0.76 C ATOM 558 C LYS A 36 5.058 -11.296 14.301 1.00 0.51 C ATOM 559 O LYS A 36 5.499 -12.024 15.182 1.00 0.53 O ATOM 560 CB LYS A 36 5.287 -8.774 14.509 1.00 1.04 C ATOM 561 CG LYS A 36 6.118 -8.405 15.741 1.00 1.37 C ATOM 562 CD LYS A 36 5.756 -6.994 16.210 1.00 1.91 C ATOM 563 CE LYS A 36 6.715 -6.579 17.328 1.00 2.80 C ATOM 564 NZ LYS A 36 6.134 -5.528 18.190 1.00 3.20 N ATOM 0 H LYS A 36 5.095 -9.219 12.050 1.00 0.60 H new ATOM 0 HA LYS A 36 6.837 -10.160 14.162 1.00 0.76 H new ATOM 0 HB2 LYS A 36 5.313 -7.953 13.793 1.00 1.04 H new ATOM 0 HB3 LYS A 36 4.245 -8.910 14.800 1.00 1.04 H new ATOM 0 HG2 LYS A 36 5.935 -9.122 16.542 1.00 1.37 H new ATOM 0 HG3 LYS A 36 7.180 -8.457 15.503 1.00 1.37 H new ATOM 0 HD2 LYS A 36 5.821 -6.293 15.378 1.00 1.91 H new ATOM 0 HD3 LYS A 36 4.727 -6.969 16.568 1.00 1.91 H new ATOM 0 HE2 LYS A 36 6.964 -7.450 17.935 1.00 2.80 H new ATOM 0 HE3 LYS A 36 7.646 -6.217 16.892 1.00 2.80 H new ATOM 0 HZ1 LYS A 36 6.814 -5.274 18.935 1.00 3.20 H new ATOM 0 HZ2 LYS A 36 5.920 -4.688 17.616 1.00 3.20 H new ATOM 0 HZ3 LYS A 36 5.259 -5.882 18.626 1.00 3.20 H new ATOM 578 N LEU A 37 3.909 -11.551 13.680 1.00 0.35 N ATOM 579 CA LEU A 37 3.091 -12.718 13.982 1.00 0.34 C ATOM 580 C LEU A 37 3.842 -13.985 13.578 1.00 0.23 C ATOM 581 O LEU A 37 3.939 -14.948 14.335 1.00 0.31 O ATOM 582 CB LEU A 37 1.740 -12.606 13.256 1.00 0.53 C ATOM 583 CG LEU A 37 0.848 -11.485 13.822 1.00 2.00 C ATOM 584 CD1 LEU A 37 -0.307 -11.197 12.860 1.00 2.57 C ATOM 585 CD2 LEU A 37 0.264 -11.869 15.185 1.00 2.94 C ATOM 0 H LEU A 37 3.520 -10.952 12.952 1.00 0.35 H new ATOM 0 HA LEU A 37 2.893 -12.768 15.053 1.00 0.34 H new ATOM 0 HB2 LEU A 37 1.917 -12.423 12.196 1.00 0.53 H new ATOM 0 HB3 LEU A 37 1.212 -13.557 13.332 1.00 0.53 H new ATOM 0 HG LEU A 37 1.472 -10.599 13.941 1.00 2.00 H new ATOM 0 HD11 LEU A 37 -0.932 -10.403 13.269 1.00 2.57 H new ATOM 0 HD12 LEU A 37 0.092 -10.884 11.895 1.00 2.57 H new ATOM 0 HD13 LEU A 37 -0.905 -12.099 12.729 1.00 2.57 H new ATOM 0 HD21 LEU A 37 -0.360 -11.056 15.556 1.00 2.94 H new ATOM 0 HD22 LEU A 37 -0.339 -12.771 15.081 1.00 2.94 H new ATOM 0 HD23 LEU A 37 1.075 -12.054 15.889 1.00 2.94 H new ATOM 597 N MET A 38 4.395 -13.983 12.373 1.00 0.31 N ATOM 598 CA MET A 38 5.125 -15.113 11.826 1.00 0.57 C ATOM 599 C MET A 38 6.471 -15.254 12.514 1.00 0.61 C ATOM 600 O MET A 38 6.950 -16.362 12.705 1.00 0.73 O ATOM 601 CB MET A 38 5.291 -14.941 10.321 1.00 0.87 C ATOM 602 CG MET A 38 5.908 -16.195 9.701 1.00 1.28 C ATOM 603 SD MET A 38 5.407 -16.500 7.988 1.00 3.23 S ATOM 604 CE MET A 38 6.122 -18.152 7.790 1.00 3.79 C ATOM 0 H MET A 38 4.347 -13.184 11.741 1.00 0.31 H new ATOM 0 HA MET A 38 4.560 -16.028 12.007 1.00 0.57 H new ATOM 0 HB2 MET A 38 4.322 -14.741 9.863 1.00 0.87 H new ATOM 0 HB3 MET A 38 5.924 -14.078 10.116 1.00 0.87 H new ATOM 0 HG2 MET A 38 6.994 -16.109 9.740 1.00 1.28 H new ATOM 0 HG3 MET A 38 5.634 -17.059 10.307 1.00 1.28 H new ATOM 0 HE1 MET A 38 5.918 -18.519 6.784 1.00 3.79 H new ATOM 0 HE2 MET A 38 7.200 -18.103 7.946 1.00 3.79 H new ATOM 0 HE3 MET A 38 5.680 -18.830 8.520 1.00 3.79 H new ATOM 614 N GLU A 39 7.065 -14.139 12.932 1.00 0.61 N ATOM 615 CA GLU A 39 8.259 -14.177 13.779 1.00 0.76 C ATOM 616 C GLU A 39 7.971 -14.962 15.060 1.00 0.74 C ATOM 617 O GLU A 39 8.876 -15.581 15.615 1.00 0.89 O ATOM 618 CB GLU A 39 8.750 -12.750 14.051 1.00 0.84 C ATOM 619 CG GLU A 39 9.839 -12.559 15.105 1.00 1.04 C ATOM 620 CD GLU A 39 10.257 -11.082 15.127 1.00 1.89 C ATOM 621 OE1 GLU A 39 9.388 -10.234 15.443 1.00 2.48 O ATOM 622 OE2 GLU A 39 11.431 -10.807 14.793 1.00 2.97 O ATOM 0 H GLU A 39 6.742 -13.200 12.700 1.00 0.61 H new ATOM 0 HA GLU A 39 9.065 -14.700 13.264 1.00 0.76 H new ATOM 0 HB2 GLU A 39 9.118 -12.338 13.111 1.00 0.84 H new ATOM 0 HB3 GLU A 39 7.889 -12.151 14.347 1.00 0.84 H new ATOM 0 HG2 GLU A 39 9.471 -12.861 16.086 1.00 1.04 H new ATOM 0 HG3 GLU A 39 10.698 -13.190 14.878 1.00 1.04 H new ATOM 629 N ILE A 40 6.713 -14.981 15.518 1.00 0.58 N ATOM 630 CA ILE A 40 6.348 -15.805 16.662 1.00 0.64 C ATOM 631 C ILE A 40 6.264 -17.274 16.246 1.00 0.68 C ATOM 632 O ILE A 40 6.811 -18.139 16.927 1.00 0.84 O ATOM 633 CB ILE A 40 5.084 -15.262 17.365 1.00 0.59 C ATOM 634 CG1 ILE A 40 5.446 -14.891 18.812 1.00 0.81 C ATOM 635 CG2 ILE A 40 3.856 -16.185 17.372 1.00 0.53 C ATOM 636 CD1 ILE A 40 5.972 -16.077 19.636 1.00 0.93 C ATOM 0 H ILE A 40 5.946 -14.442 15.117 1.00 0.58 H new ATOM 0 HA ILE A 40 7.130 -15.750 17.419 1.00 0.64 H new ATOM 0 HB ILE A 40 4.776 -14.402 16.771 1.00 0.59 H new ATOM 0 HG12 ILE A 40 6.201 -14.105 18.799 1.00 0.81 H new ATOM 0 HG13 ILE A 40 4.565 -14.479 19.304 1.00 0.81 H new ATOM 0 HG21 ILE A 40 3.035 -15.694 17.893 1.00 0.53 H new ATOM 0 HG22 ILE A 40 3.557 -16.401 16.346 1.00 0.53 H new ATOM 0 HG23 ILE A 40 4.104 -17.116 17.881 1.00 0.53 H new ATOM 0 HD11 ILE A 40 6.207 -15.742 20.646 1.00 0.93 H new ATOM 0 HD12 ILE A 40 5.211 -16.856 19.680 1.00 0.93 H new ATOM 0 HD13 ILE A 40 6.872 -16.475 19.167 1.00 0.93 H new ATOM 648 N ILE A 41 5.594 -17.576 15.132 1.00 0.63 N ATOM 649 CA ILE A 41 5.602 -18.929 14.570 1.00 0.75 C ATOM 650 C ILE A 41 6.888 -19.112 13.753 1.00 0.92 C ATOM 651 O ILE A 41 6.868 -19.328 12.545 1.00 1.15 O ATOM 652 CB ILE A 41 4.301 -19.209 13.786 1.00 0.76 C ATOM 653 CG1 ILE A 41 3.056 -19.049 14.682 1.00 1.83 C ATOM 654 CG2 ILE A 41 4.261 -20.619 13.171 1.00 1.95 C ATOM 655 CD1 ILE A 41 3.021 -19.992 15.894 1.00 2.32 C ATOM 0 H ILE A 41 5.040 -16.904 14.602 1.00 0.63 H new ATOM 0 HA ILE A 41 5.614 -19.679 15.361 1.00 0.75 H new ATOM 0 HB ILE A 41 4.290 -18.473 12.982 1.00 0.76 H new ATOM 0 HG12 ILE A 41 3.009 -18.019 15.037 1.00 1.83 H new ATOM 0 HG13 ILE A 41 2.165 -19.220 14.078 1.00 1.83 H new ATOM 0 HG21 ILE A 41 3.323 -20.755 12.633 1.00 1.95 H new ATOM 0 HG22 ILE A 41 5.096 -20.738 12.480 1.00 1.95 H new ATOM 0 HG23 ILE A 41 4.336 -21.364 13.963 1.00 1.95 H new ATOM 0 HD11 ILE A 41 2.113 -19.812 16.469 1.00 2.32 H new ATOM 0 HD12 ILE A 41 3.034 -21.026 15.551 1.00 2.32 H new ATOM 0 HD13 ILE A 41 3.891 -19.808 16.524 1.00 2.32 H new