USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=2 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=-0.073) USER MOD Single : A 21 MET CE :methyl 167:sc= -2.2 (180deg=-3) USER MOD Single : A 26 GLN : amide:sc= -0.396 X(o=-0.4,f=-0.15) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.119 K(o=-0.12,f=-1.9!) USER MOD Single : A 32 HIS : no HD1:sc= -0.397 X(o=-0.4,f=-0.23) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00136 K(o=-0.0014,f=-0.67) 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 -2.329 10.408 -12.627 1.00 0.49 N ATOM 187 CA HIS A 13 -1.123 10.829 -11.923 1.00 0.46 C ATOM 188 C HIS A 13 -1.250 10.543 -10.420 1.00 0.32 C ATOM 189 O HIS A 13 -0.302 10.111 -9.770 1.00 0.34 O ATOM 190 CB HIS A 13 -0.824 12.302 -12.222 1.00 0.54 C ATOM 191 CG HIS A 13 0.612 12.668 -11.944 1.00 0.86 C ATOM 192 ND1 HIS A 13 1.713 12.136 -12.577 1.00 2.12 N ATOM 193 CD2 HIS A 13 1.059 13.594 -11.039 1.00 1.51 C ATOM 194 CE1 HIS A 13 2.802 12.729 -12.057 1.00 2.07 C ATOM 195 NE2 HIS A 13 2.453 13.624 -11.120 1.00 1.64 N ATOM 0 HA HIS A 13 -0.272 10.250 -12.282 1.00 0.46 H new ATOM 0 HB2 HIS A 13 -1.053 12.511 -13.267 1.00 0.54 H new ATOM 0 HB3 HIS A 13 -1.479 12.932 -11.620 1.00 0.54 H new ATOM 0 HD2 HIS A 13 0.445 14.192 -10.382 1.00 1.51 H new ATOM 0 HE1 HIS A 13 3.818 12.514 -12.353 1.00 2.07 H new ATOM 0 HE2 HIS A 13 3.083 14.212 -10.574 1.00 1.64 H new ATOM 203 N LEU A 14 -2.450 10.737 -9.872 1.00 0.30 N ATOM 204 CA LEU A 14 -2.749 10.558 -8.459 1.00 0.29 C ATOM 205 C LEU A 14 -3.009 9.097 -8.097 1.00 0.31 C ATOM 206 O LEU A 14 -3.106 8.786 -6.914 1.00 0.32 O ATOM 207 CB LEU A 14 -3.952 11.432 -8.061 1.00 0.44 C ATOM 208 CG LEU A 14 -3.775 12.919 -8.416 1.00 2.20 C ATOM 209 CD1 LEU A 14 -5.104 13.655 -8.235 1.00 3.22 C ATOM 210 CD2 LEU A 14 -2.712 13.606 -7.552 1.00 3.33 C ATOM 0 H LEU A 14 -3.260 11.031 -10.418 1.00 0.30 H new ATOM 0 HA LEU A 14 -1.869 10.871 -7.898 1.00 0.29 H new ATOM 0 HB2 LEU A 14 -4.846 11.053 -8.556 1.00 0.44 H new ATOM 0 HB3 LEU A 14 -4.118 11.340 -6.988 1.00 0.44 H new ATOM 0 HG LEU A 14 -3.445 12.961 -9.454 1.00 2.20 H new ATOM 0 HD11 LEU A 14 -4.974 14.707 -8.487 1.00 3.22 H new ATOM 0 HD12 LEU A 14 -5.856 13.215 -8.890 1.00 3.22 H new ATOM 0 HD13 LEU A 14 -5.430 13.568 -7.199 1.00 3.22 H new ATOM 0 HD21 LEU A 14 -2.627 14.653 -7.844 1.00 3.33 H new ATOM 0 HD22 LEU A 14 -3.000 13.544 -6.503 1.00 3.33 H new ATOM 0 HD23 LEU A 14 -1.752 13.111 -7.694 1.00 3.33 H new ATOM 235 N ARG A 16 -0.704 7.091 -8.414 1.00 0.55 N ATOM 236 CA ARG A 16 0.534 6.868 -7.680 1.00 0.63 C ATOM 237 C ARG A 16 0.469 7.350 -6.223 1.00 0.52 C ATOM 238 O ARG A 16 1.480 7.358 -5.535 1.00 0.79 O ATOM 239 CB ARG A 16 1.739 7.434 -8.446 1.00 0.88 C ATOM 240 CG ARG A 16 2.451 6.321 -9.225 1.00 1.09 C ATOM 241 CD ARG A 16 1.518 5.610 -10.211 1.00 1.19 C ATOM 242 NE ARG A 16 2.277 4.694 -11.074 1.00 1.63 N ATOM 243 CZ ARG A 16 1.888 4.289 -12.289 1.00 2.17 C ATOM 244 NH1 ARG A 16 0.648 4.540 -12.711 1.00 2.78 N ATOM 245 NH2 ARG A 16 2.740 3.642 -13.085 1.00 2.49 N ATOM 0 HA ARG A 16 0.673 5.789 -7.610 1.00 0.63 H new ATOM 0 HB2 ARG A 16 1.408 8.212 -9.133 1.00 0.88 H new ATOM 0 HB3 ARG A 16 2.435 7.900 -7.748 1.00 0.88 H new ATOM 0 HG2 ARG A 16 3.295 6.745 -9.769 1.00 1.09 H new ATOM 0 HG3 ARG A 16 2.857 5.592 -8.523 1.00 1.09 H new ATOM 0 HD2 ARG A 16 0.756 5.055 -9.663 1.00 1.19 H new ATOM 0 HD3 ARG A 16 0.997 6.347 -10.823 1.00 1.19 H new ATOM 0 HE ARG A 16 3.166 4.341 -10.721 1.00 1.63 H new ATOM 0 HH11 ARG A 16 -0.004 5.041 -12.108 1.00 2.78 H new ATOM 0 HH12 ARG A 16 0.352 4.231 -13.637 1.00 2.78 H new ATOM 0 HH21 ARG A 16 3.691 3.454 -12.769 1.00 2.49 H new ATOM 0 HH22 ARG A 16 2.440 3.335 -14.010 1.00 2.49 H new ATOM 259 N GLU A 17 -0.723 7.682 -5.734 1.00 0.34 N ATOM 260 CA GLU A 17 -1.061 7.989 -4.362 1.00 0.38 C ATOM 261 C GLU A 17 -2.070 6.921 -3.922 1.00 0.32 C ATOM 262 O GLU A 17 -1.792 5.998 -3.164 1.00 0.39 O ATOM 263 CB GLU A 17 -1.587 9.430 -4.302 1.00 0.51 C ATOM 264 CG GLU A 17 -0.795 10.346 -3.366 1.00 0.77 C ATOM 265 CD GLU A 17 -1.108 10.066 -1.900 1.00 2.21 C ATOM 266 OE1 GLU A 17 -0.974 8.887 -1.515 1.00 3.89 O ATOM 267 OE2 GLU A 17 -1.487 11.027 -1.195 1.00 2.66 O ATOM 0 H GLU A 17 -1.538 7.746 -6.343 1.00 0.34 H new ATOM 0 HA GLU A 17 -0.215 7.956 -3.675 1.00 0.38 H new ATOM 0 HB2 GLU A 17 -1.571 9.853 -5.306 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -2.628 9.412 -3.980 1.00 0.51 H new ATOM 0 HG2 GLU A 17 0.272 10.210 -3.542 1.00 0.77 H new ATOM 0 HG3 GLU A 17 -1.026 11.386 -3.595 1.00 0.77 H new ATOM 274 N VAL A 18 -3.243 6.922 -4.531 1.00 0.38 N ATOM 275 CA VAL A 18 -4.355 6.132 -3.997 1.00 0.56 C ATOM 276 C VAL A 18 -4.218 4.646 -4.342 1.00 0.59 C ATOM 277 O VAL A 18 -4.982 3.826 -3.841 1.00 0.74 O ATOM 278 CB VAL A 18 -5.706 6.719 -4.472 1.00 0.80 C ATOM 279 CG1 VAL A 18 -6.551 5.837 -5.407 1.00 1.00 C ATOM 280 CG2 VAL A 18 -6.576 7.020 -3.257 1.00 1.05 C ATOM 0 H VAL A 18 -3.455 7.447 -5.379 1.00 0.38 H new ATOM 0 HA VAL A 18 -4.325 6.195 -2.909 1.00 0.56 H new ATOM 0 HB VAL A 18 -5.418 7.598 -5.049 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -7.471 6.360 -5.667 1.00 1.00 H new ATOM 0 HG12 VAL A 18 -5.986 5.623 -6.314 1.00 1.00 H new ATOM 0 HG13 VAL A 18 -6.795 4.902 -4.903 1.00 1.00 H new ATOM 0 HG21 VAL A 18 -7.529 7.434 -3.586 1.00 1.05 H new ATOM 0 HG22 VAL A 18 -6.753 6.100 -2.699 1.00 1.05 H new ATOM 0 HG23 VAL A 18 -6.069 7.741 -2.616 1.00 1.05 H new ATOM 290 N LEU A 19 -3.233 4.282 -5.162 1.00 0.54 N ATOM 291 CA LEU A 19 -2.905 2.919 -5.501 1.00 0.69 C ATOM 292 C LEU A 19 -1.503 2.596 -5.028 1.00 0.63 C ATOM 293 O LEU A 19 -1.313 1.545 -4.446 1.00 0.69 O ATOM 294 CB LEU A 19 -3.099 2.693 -7.001 1.00 0.85 C ATOM 295 CG LEU A 19 -3.269 1.208 -7.348 1.00 1.08 C ATOM 296 CD1 LEU A 19 -4.249 1.070 -8.515 1.00 1.26 C ATOM 297 CD2 LEU A 19 -1.938 0.564 -7.750 1.00 1.18 C ATOM 0 H LEU A 19 -2.626 4.962 -5.620 1.00 0.54 H new ATOM 0 HA LEU A 19 -3.578 2.231 -4.990 1.00 0.69 H new ATOM 0 HB2 LEU A 19 -3.975 3.246 -7.339 1.00 0.85 H new ATOM 0 HB3 LEU A 19 -2.241 3.094 -7.541 1.00 0.85 H new ATOM 0 HG LEU A 19 -3.646 0.700 -6.460 1.00 1.08 H new ATOM 0 HD11 LEU A 19 -4.372 0.016 -8.764 1.00 1.26 H new ATOM 0 HD12 LEU A 19 -5.214 1.491 -8.232 1.00 1.26 H new ATOM 0 HD13 LEU A 19 -3.860 1.605 -9.382 1.00 1.26 H new ATOM 0 HD21 LEU A 19 -2.100 -0.487 -7.988 1.00 1.18 H new ATOM 0 HD22 LEU A 19 -1.535 1.076 -8.624 1.00 1.18 H new ATOM 0 HD23 LEU A 19 -1.231 0.644 -6.924 1.00 1.18 H new ATOM 309 N GLU A 20 -0.513 3.458 -5.239 1.00 0.57 N ATOM 310 CA GLU A 20 0.847 3.157 -4.817 1.00 0.66 C ATOM 311 C GLU A 20 0.979 3.296 -3.306 1.00 0.51 C ATOM 312 O GLU A 20 1.531 2.418 -2.658 1.00 0.57 O ATOM 313 CB GLU A 20 1.850 4.069 -5.527 1.00 0.82 C ATOM 314 CG GLU A 20 3.145 3.349 -5.912 1.00 1.27 C ATOM 315 CD GLU A 20 2.935 2.545 -7.202 1.00 3.35 C ATOM 316 OE1 GLU A 20 2.415 1.413 -7.086 1.00 4.64 O ATOM 317 OE2 GLU A 20 3.247 3.090 -8.290 1.00 4.33 O ATOM 0 H GLU A 20 -0.627 4.363 -5.696 1.00 0.57 H new ATOM 0 HA GLU A 20 1.069 2.126 -5.092 1.00 0.66 H new ATOM 0 HB2 GLU A 20 1.388 4.479 -6.425 1.00 0.82 H new ATOM 0 HB3 GLU A 20 2.088 4.912 -4.878 1.00 0.82 H new ATOM 0 HG2 GLU A 20 3.946 4.075 -6.052 1.00 1.27 H new ATOM 0 HG3 GLU A 20 3.455 2.684 -5.106 1.00 1.27 H new ATOM 324 N MET A 21 0.476 4.390 -2.732 1.00 0.40 N ATOM 325 CA MET A 21 0.514 4.616 -1.298 1.00 0.45 C ATOM 326 C MET A 21 -0.440 3.647 -0.632 1.00 0.31 C ATOM 327 O MET A 21 -0.077 3.036 0.364 1.00 0.33 O ATOM 328 CB MET A 21 0.128 6.057 -0.938 1.00 0.62 C ATOM 329 CG MET A 21 1.247 6.770 -0.180 1.00 1.08 C ATOM 330 SD MET A 21 2.779 6.958 -1.137 1.00 3.41 S ATOM 331 CE MET A 21 2.086 7.636 -2.671 1.00 3.67 C ATOM 0 H MET A 21 0.031 5.143 -3.256 1.00 0.40 H new ATOM 0 HA MET A 21 1.533 4.455 -0.947 1.00 0.45 H new ATOM 0 HB2 MET A 21 -0.104 6.610 -1.848 1.00 0.62 H new ATOM 0 HB3 MET A 21 -0.776 6.050 -0.330 1.00 0.62 H new ATOM 0 HG2 MET A 21 0.896 7.756 0.123 1.00 1.08 H new ATOM 0 HG3 MET A 21 1.466 6.215 0.732 1.00 1.08 H new ATOM 0 HE1 MET A 21 2.891 8.030 -3.291 1.00 3.67 H new ATOM 0 HE2 MET A 21 1.562 6.848 -3.213 1.00 3.67 H new ATOM 0 HE3 MET A 21 1.387 8.438 -2.431 1.00 3.67 H new ATOM 341 N ALA A 22 -1.653 3.482 -1.164 1.00 0.29 N ATOM 342 CA ALA A 22 -2.579 2.526 -0.568 1.00 0.40 C ATOM 343 C ALA A 22 -1.978 1.119 -0.576 1.00 0.36 C ATOM 344 O ALA A 22 -2.004 0.416 0.432 1.00 0.39 O ATOM 345 CB ALA A 22 -3.919 2.544 -1.302 1.00 0.57 C ATOM 0 H ALA A 22 -2.006 3.982 -1.980 1.00 0.29 H new ATOM 0 HA ALA A 22 -2.754 2.818 0.468 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.596 1.824 -0.842 1.00 0.57 H new ATOM 0 HB2 ALA A 22 -4.354 3.541 -1.240 1.00 0.57 H new ATOM 0 HB3 ALA A 22 -3.764 2.280 -2.348 1.00 0.57 H new ATOM 351 N ARG A 23 -1.444 0.683 -1.719 1.00 0.42 N ATOM 352 CA ARG A 23 -0.919 -0.674 -1.843 1.00 0.57 C ATOM 353 C ARG A 23 0.331 -0.856 -1.003 1.00 0.48 C ATOM 354 O ARG A 23 0.540 -1.935 -0.470 1.00 0.53 O ATOM 355 CB ARG A 23 -0.615 -1.058 -3.294 1.00 0.83 C ATOM 356 CG ARG A 23 -1.900 -1.242 -4.120 1.00 2.53 C ATOM 357 CD ARG A 23 -2.180 -2.719 -4.402 1.00 3.01 C ATOM 358 NE ARG A 23 -1.186 -3.253 -5.347 1.00 2.55 N ATOM 359 CZ ARG A 23 -1.325 -4.359 -6.086 1.00 3.30 C ATOM 360 NH1 ARG A 23 -2.412 -5.120 -5.954 1.00 4.58 N ATOM 361 NH2 ARG A 23 -0.376 -4.696 -6.961 1.00 3.46 N ATOM 0 H ARG A 23 -1.365 1.247 -2.565 1.00 0.42 H new ATOM 0 HA ARG A 23 -1.704 -1.336 -1.477 1.00 0.57 H new ATOM 0 HB2 ARG A 23 0.003 -0.286 -3.752 1.00 0.83 H new ATOM 0 HB3 ARG A 23 -0.037 -1.982 -3.312 1.00 0.83 H new ATOM 0 HG2 ARG A 23 -2.743 -0.807 -3.584 1.00 2.53 H new ATOM 0 HG3 ARG A 23 -1.808 -0.702 -5.062 1.00 2.53 H new ATOM 0 HD2 ARG A 23 -2.150 -3.286 -3.472 1.00 3.01 H new ATOM 0 HD3 ARG A 23 -3.183 -2.835 -4.814 1.00 3.01 H new ATOM 0 HE ARG A 23 -0.314 -2.734 -5.447 1.00 2.55 H new ATOM 0 HH11 ARG A 23 -3.140 -4.859 -5.288 1.00 4.58 H new ATOM 0 HH12 ARG A 23 -2.516 -5.963 -6.519 1.00 4.58 H new ATOM 0 HH21 ARG A 23 0.453 -4.111 -7.065 1.00 3.46 H new ATOM 0 HH22 ARG A 23 -0.479 -5.539 -7.526 1.00 3.46 H new ATOM 375 N ALA A 24 1.182 0.162 -0.913 1.00 0.49 N ATOM 376 CA ALA A 24 2.412 0.115 -0.152 1.00 0.65 C ATOM 377 C ALA A 24 2.093 0.000 1.326 1.00 0.55 C ATOM 378 O ALA A 24 2.600 -0.891 1.987 1.00 0.62 O ATOM 379 CB ALA A 24 3.261 1.358 -0.411 1.00 0.85 C ATOM 0 H ALA A 24 1.027 1.056 -1.378 1.00 0.49 H new ATOM 0 HA ALA A 24 2.983 -0.758 -0.468 1.00 0.65 H new ATOM 0 HB1 ALA A 24 4.180 1.299 0.172 1.00 0.85 H new ATOM 0 HB2 ALA A 24 3.507 1.416 -1.471 1.00 0.85 H new ATOM 0 HB3 ALA A 24 2.703 2.247 -0.119 1.00 0.85 H new ATOM 385 N GLU A 25 1.253 0.890 1.845 1.00 0.51 N ATOM 386 CA GLU A 25 0.836 0.916 3.238 1.00 0.64 C ATOM 387 C GLU A 25 0.112 -0.378 3.587 1.00 0.44 C ATOM 388 O GLU A 25 0.240 -0.883 4.694 1.00 0.48 O ATOM 389 CB GLU A 25 -0.021 2.156 3.504 1.00 0.93 C ATOM 390 CG GLU A 25 -0.334 2.299 4.997 1.00 1.22 C ATOM 391 CD GLU A 25 -0.805 3.714 5.334 1.00 2.23 C ATOM 392 OE1 GLU A 25 -1.964 4.031 4.986 1.00 2.71 O ATOM 393 OE2 GLU A 25 0.005 4.458 5.931 1.00 3.69 O ATOM 0 H GLU A 25 0.832 1.634 1.289 1.00 0.51 H new ATOM 0 HA GLU A 25 1.710 0.983 3.886 1.00 0.64 H new ATOM 0 HB2 GLU A 25 0.501 3.045 3.152 1.00 0.93 H new ATOM 0 HB3 GLU A 25 -0.951 2.088 2.939 1.00 0.93 H new ATOM 0 HG2 GLU A 25 -1.103 1.581 5.280 1.00 1.22 H new ATOM 0 HG3 GLU A 25 0.555 2.061 5.581 1.00 1.22 H new ATOM 400 N GLN A 26 -0.605 -0.965 2.634 1.00 0.35 N ATOM 401 CA GLN A 26 -1.213 -2.268 2.781 1.00 0.48 C ATOM 402 C GLN A 26 -0.158 -3.361 2.810 1.00 0.42 C ATOM 403 O GLN A 26 -0.268 -4.291 3.605 1.00 0.52 O ATOM 404 CB GLN A 26 -2.266 -2.479 1.685 1.00 0.74 C ATOM 405 CG GLN A 26 -2.868 -3.891 1.637 1.00 1.04 C ATOM 406 CD GLN A 26 -2.125 -4.812 0.670 1.00 1.47 C ATOM 407 OE1 GLN A 26 -2.282 -4.715 -0.542 1.00 2.62 O ATOM 408 NE2 GLN A 26 -1.315 -5.732 1.181 1.00 2.60 N ATOM 0 H GLN A 26 -0.778 -0.535 1.725 1.00 0.35 H new ATOM 0 HA GLN A 26 -1.729 -2.322 3.740 1.00 0.48 H new ATOM 0 HB2 GLN A 26 -3.072 -1.760 1.831 1.00 0.74 H new ATOM 0 HB3 GLN A 26 -1.814 -2.259 0.718 1.00 0.74 H new ATOM 0 HG2 GLN A 26 -2.847 -4.326 2.636 1.00 1.04 H new ATOM 0 HG3 GLN A 26 -3.915 -3.826 1.340 1.00 1.04 H new ATOM 0 HE21 GLN A 26 -1.194 -5.801 2.192 1.00 2.60 H new ATOM 0 HE22 GLN A 26 -0.813 -6.370 0.563 1.00 2.60 H new ATOM 417 N LEU A 27 0.867 -3.293 1.962 1.00 0.42 N ATOM 418 CA LEU A 27 1.926 -4.281 2.012 1.00 0.60 C ATOM 419 C LEU A 27 2.722 -4.094 3.298 1.00 0.53 C ATOM 420 O LEU A 27 3.281 -5.053 3.809 1.00 0.70 O ATOM 421 CB LEU A 27 2.850 -4.180 0.785 1.00 0.76 C ATOM 422 CG LEU A 27 2.662 -5.376 -0.163 1.00 1.02 C ATOM 423 CD1 LEU A 27 1.484 -5.139 -1.111 1.00 1.46 C ATOM 424 CD2 LEU A 27 3.926 -5.613 -0.990 1.00 1.28 C ATOM 0 H LEU A 27 0.980 -2.575 1.246 1.00 0.42 H new ATOM 0 HA LEU A 27 1.478 -5.275 1.998 1.00 0.60 H new ATOM 0 HB2 LEU A 27 2.644 -3.254 0.249 1.00 0.76 H new ATOM 0 HB3 LEU A 27 3.888 -4.134 1.113 1.00 0.76 H new ATOM 0 HG LEU A 27 2.460 -6.254 0.451 1.00 1.02 H new ATOM 0 HD11 LEU A 27 1.370 -5.998 -1.772 1.00 1.46 H new ATOM 0 HD12 LEU A 27 0.571 -5.004 -0.531 1.00 1.46 H new ATOM 0 HD13 LEU A 27 1.670 -4.245 -1.706 1.00 1.46 H new ATOM 0 HD21 LEU A 27 3.772 -6.463 -1.654 1.00 1.28 H new ATOM 0 HD22 LEU A 27 4.145 -4.725 -1.583 1.00 1.28 H new ATOM 0 HD23 LEU A 27 4.763 -5.820 -0.324 1.00 1.28 H new ATOM 436 N ALA A 28 2.785 -2.873 3.824 1.00 0.40 N ATOM 437 CA ALA A 28 3.681 -2.510 4.906 1.00 0.52 C ATOM 438 C ALA A 28 3.057 -2.959 6.214 1.00 0.41 C ATOM 439 O ALA A 28 3.709 -3.588 7.043 1.00 0.43 O ATOM 440 CB ALA A 28 3.932 -1.000 4.903 1.00 0.68 C ATOM 0 H ALA A 28 2.203 -2.100 3.501 1.00 0.40 H new ATOM 0 HA ALA A 28 4.646 -3.001 4.778 1.00 0.52 H new ATOM 0 HB1 ALA A 28 4.606 -0.742 5.720 1.00 0.68 H new ATOM 0 HB2 ALA A 28 4.383 -0.708 3.955 1.00 0.68 H new ATOM 0 HB3 ALA A 28 2.986 -0.474 5.032 1.00 0.68 H new ATOM 446 N GLN A 29 1.764 -2.700 6.380 1.00 0.35 N ATOM 447 CA GLN A 29 1.006 -3.230 7.491 1.00 0.39 C ATOM 448 C GLN A 29 1.050 -4.754 7.442 1.00 0.27 C ATOM 449 O GLN A 29 1.205 -5.401 8.469 1.00 0.32 O ATOM 450 CB GLN A 29 -0.423 -2.679 7.462 1.00 0.52 C ATOM 451 CG GLN A 29 -1.219 -3.170 8.677 1.00 0.74 C ATOM 452 CD GLN A 29 -2.576 -2.481 8.772 1.00 1.51 C ATOM 453 OE1 GLN A 29 -2.672 -1.338 9.197 1.00 2.72 O ATOM 454 NE2 GLN A 29 -3.652 -3.163 8.400 1.00 2.08 N ATOM 0 H GLN A 29 1.219 -2.117 5.745 1.00 0.35 H new ATOM 0 HA GLN A 29 1.445 -2.915 8.438 1.00 0.39 H new ATOM 0 HB2 GLN A 29 -0.398 -1.589 7.454 1.00 0.52 H new ATOM 0 HB3 GLN A 29 -0.920 -2.993 6.544 1.00 0.52 H new ATOM 0 HG2 GLN A 29 -1.361 -4.248 8.608 1.00 0.74 H new ATOM 0 HG3 GLN A 29 -0.649 -2.981 9.587 1.00 0.74 H new ATOM 0 HE21 GLN A 29 -3.556 -4.115 8.048 1.00 2.08 H new ATOM 0 HE22 GLN A 29 -4.575 -2.735 8.466 1.00 2.08 H new ATOM 463 N GLN A 30 0.956 -5.348 6.253 1.00 0.22 N ATOM 464 CA GLN A 30 0.941 -6.793 6.093 1.00 0.28 C ATOM 465 C GLN A 30 2.356 -7.366 6.056 1.00 0.30 C ATOM 466 O GLN A 30 2.531 -8.574 5.964 1.00 0.50 O ATOM 467 CB GLN A 30 0.172 -7.164 4.819 1.00 0.41 C ATOM 468 CG GLN A 30 -0.541 -8.514 4.943 1.00 0.67 C ATOM 469 CD GLN A 30 -1.857 -8.352 5.702 1.00 2.28 C ATOM 470 OE1 GLN A 30 -1.870 -8.073 6.894 1.00 3.72 O ATOM 471 NE2 GLN A 30 -2.988 -8.492 5.020 1.00 2.95 N ATOM 0 H GLN A 30 0.888 -4.835 5.374 1.00 0.22 H new ATOM 0 HA GLN A 30 0.437 -7.229 6.955 1.00 0.28 H new ATOM 0 HB2 GLN A 30 -0.561 -6.387 4.600 1.00 0.41 H new ATOM 0 HB3 GLN A 30 0.863 -7.197 3.977 1.00 0.41 H new ATOM 0 HG2 GLN A 30 -0.734 -8.923 3.951 1.00 0.67 H new ATOM 0 HG3 GLN A 30 0.101 -9.225 5.463 1.00 0.67 H new ATOM 0 HE21 GLN A 30 -2.959 -8.725 4.027 1.00 2.95 H new ATOM 0 HE22 GLN A 30 -3.885 -8.367 5.489 1.00 2.95 H new ATOM 480 N ALA A 31 3.374 -6.514 6.120 1.00 0.24 N ATOM 481 CA ALA A 31 4.762 -6.905 6.226 1.00 0.35 C ATOM 482 C ALA A 31 5.133 -6.969 7.695 1.00 0.31 C ATOM 483 O ALA A 31 5.687 -7.960 8.143 1.00 0.34 O ATOM 484 CB ALA A 31 5.659 -5.910 5.487 1.00 0.52 C ATOM 0 H ALA A 31 3.244 -5.503 6.098 1.00 0.24 H new ATOM 0 HA ALA A 31 4.906 -7.883 5.767 1.00 0.35 H new ATOM 0 HB1 ALA A 31 6.700 -6.221 5.578 1.00 0.52 H new ATOM 0 HB2 ALA A 31 5.380 -5.881 4.434 1.00 0.52 H new ATOM 0 HB3 ALA A 31 5.537 -4.918 5.922 1.00 0.52 H new ATOM 490 N HIS A 32 4.851 -5.910 8.450 1.00 0.34 N ATOM 491 CA HIS A 32 5.290 -5.738 9.817 1.00 0.44 C ATOM 492 C HIS A 32 4.320 -6.440 10.738 1.00 0.38 C ATOM 493 O HIS A 32 4.750 -7.106 11.665 1.00 0.40 O ATOM 494 CB HIS A 32 5.384 -4.245 10.169 1.00 0.65 C ATOM 495 CG HIS A 32 6.627 -3.882 10.950 1.00 0.81 C ATOM 496 ND1 HIS A 32 6.716 -2.915 11.928 1.00 0.83 N ATOM 497 CD2 HIS A 32 7.873 -4.436 10.809 1.00 1.56 C ATOM 498 CE1 HIS A 32 7.988 -2.897 12.365 1.00 0.87 C ATOM 499 NE2 HIS A 32 8.728 -3.806 11.714 1.00 1.38 N ATOM 0 H HIS A 32 4.292 -5.128 8.109 1.00 0.34 H new ATOM 0 HA HIS A 32 6.282 -6.173 9.937 1.00 0.44 H new ATOM 0 HB2 HIS A 32 5.361 -3.662 9.249 1.00 0.65 H new ATOM 0 HB3 HIS A 32 4.506 -3.961 10.749 1.00 0.65 H new ATOM 0 HD2 HIS A 32 8.145 -5.221 10.119 1.00 1.56 H new ATOM 0 HE1 HIS A 32 8.362 -2.240 13.136 1.00 0.87 H new ATOM 0 HE2 HIS A 32 9.720 -3.999 11.853 1.00 1.38 H new ATOM 507 N SER A 33 3.018 -6.308 10.484 1.00 0.41 N ATOM 508 CA SER A 33 2.026 -7.028 11.278 1.00 0.60 C ATOM 509 C SER A 33 2.243 -8.522 11.082 1.00 0.53 C ATOM 510 O SER A 33 2.388 -9.275 12.046 1.00 0.59 O ATOM 511 CB SER A 33 0.596 -6.607 10.919 1.00 0.81 C ATOM 512 OG SER A 33 -0.299 -7.034 11.923 1.00 1.22 O ATOM 0 H SER A 33 2.631 -5.719 9.747 1.00 0.41 H new ATOM 0 HA SER A 33 2.155 -6.780 12.331 1.00 0.60 H new ATOM 0 HB2 SER A 33 0.543 -5.524 10.810 1.00 0.81 H new ATOM 0 HB3 SER A 33 0.311 -7.038 9.959 1.00 0.81 H new ATOM 0 HG SER A 33 -1.210 -6.760 11.687 1.00 1.22 H new ATOM 518 N ASN A 34 2.345 -8.939 9.817 1.00 0.50 N ATOM 519 CA ASN A 34 2.601 -10.336 9.503 1.00 0.57 C ATOM 520 C ASN A 34 3.898 -10.798 10.143 1.00 0.51 C ATOM 521 O ASN A 34 3.908 -11.810 10.817 1.00 0.78 O ATOM 522 CB ASN A 34 2.626 -10.583 7.999 1.00 0.65 C ATOM 523 CG ASN A 34 2.765 -12.066 7.686 1.00 0.90 C ATOM 524 OD1 ASN A 34 2.195 -12.908 8.365 1.00 1.32 O ATOM 525 ND2 ASN A 34 3.513 -12.411 6.647 1.00 1.37 N ATOM 0 H ASN A 34 2.254 -8.330 9.004 1.00 0.50 H new ATOM 0 HA ASN A 34 1.779 -10.921 9.916 1.00 0.57 H new ATOM 0 HB2 ASN A 34 1.711 -10.198 7.550 1.00 0.65 H new ATOM 0 HB3 ASN A 34 3.455 -10.035 7.552 1.00 0.65 H new ATOM 0 HD21 ASN A 34 3.621 -13.395 6.401 1.00 1.37 H new ATOM 0 HD22 ASN A 34 3.980 -11.692 6.094 1.00 1.37 H new ATOM 532 N ARG A 35 4.986 -10.046 9.984 1.00 0.29 N ATOM 533 CA ARG A 35 6.272 -10.326 10.606 1.00 0.36 C ATOM 534 C ARG A 35 6.166 -10.313 12.114 1.00 0.34 C ATOM 535 O ARG A 35 6.978 -10.934 12.766 1.00 0.43 O ATOM 536 CB ARG A 35 7.347 -9.312 10.205 1.00 0.44 C ATOM 537 CG ARG A 35 8.007 -9.653 8.865 1.00 1.67 C ATOM 538 CD ARG A 35 8.931 -8.500 8.439 1.00 2.30 C ATOM 539 NE ARG A 35 10.288 -8.967 8.111 1.00 3.04 N ATOM 540 CZ ARG A 35 11.179 -9.426 9.004 1.00 3.31 C ATOM 541 NH1 ARG A 35 10.893 -9.422 10.302 1.00 3.52 N ATOM 542 NH2 ARG A 35 12.356 -9.898 8.596 1.00 4.53 N ATOM 0 H ARG A 35 4.994 -9.206 9.405 1.00 0.29 H new ATOM 0 HA ARG A 35 6.560 -11.316 10.252 1.00 0.36 H new ATOM 0 HB2 ARG A 35 6.900 -8.320 10.144 1.00 0.44 H new ATOM 0 HB3 ARG A 35 8.110 -9.271 10.982 1.00 0.44 H new ATOM 0 HG2 ARG A 35 8.578 -10.577 8.954 1.00 1.67 H new ATOM 0 HG3 ARG A 35 7.244 -9.822 8.105 1.00 1.67 H new ATOM 0 HD2 ARG A 35 8.503 -7.995 7.573 1.00 2.30 H new ATOM 0 HD3 ARG A 35 8.986 -7.765 9.242 1.00 2.30 H new ATOM 0 HE ARG A 35 10.573 -8.940 7.132 1.00 3.04 H new ATOM 0 HH11 ARG A 35 9.992 -9.069 10.625 1.00 3.52 H new ATOM 0 HH12 ARG A 35 11.574 -9.772 10.975 1.00 3.52 H new ATOM 0 HH21 ARG A 35 12.583 -9.912 7.602 1.00 4.53 H new ATOM 0 HH22 ARG A 35 13.030 -10.246 9.278 1.00 4.53 H new ATOM 556 N LYS A 36 5.227 -9.604 12.716 1.00 0.34 N ATOM 557 CA LYS A 36 5.137 -9.619 14.166 1.00 0.44 C ATOM 558 C LYS A 36 4.675 -11.000 14.616 1.00 0.39 C ATOM 559 O LYS A 36 5.212 -11.572 15.558 1.00 0.51 O ATOM 560 CB LYS A 36 4.261 -8.486 14.682 1.00 0.56 C ATOM 561 CG LYS A 36 4.831 -7.896 15.978 1.00 0.77 C ATOM 562 CD LYS A 36 4.176 -6.549 16.301 1.00 1.59 C ATOM 563 CE LYS A 36 2.699 -6.735 16.656 1.00 2.64 C ATOM 564 NZ LYS A 36 2.000 -5.439 16.784 1.00 3.50 N ATOM 0 H LYS A 36 4.534 -9.026 12.240 1.00 0.34 H new ATOM 0 HA LYS A 36 6.119 -9.437 14.603 1.00 0.44 H new ATOM 0 HB2 LYS A 36 4.187 -7.705 13.925 1.00 0.56 H new ATOM 0 HB3 LYS A 36 3.251 -8.855 14.860 1.00 0.56 H new ATOM 0 HG2 LYS A 36 4.667 -8.591 16.801 1.00 0.77 H new ATOM 0 HG3 LYS A 36 5.909 -7.766 15.880 1.00 0.77 H new ATOM 0 HD2 LYS A 36 4.698 -6.076 17.133 1.00 1.59 H new ATOM 0 HD3 LYS A 36 4.268 -5.880 15.445 1.00 1.59 H new ATOM 0 HE2 LYS A 36 2.213 -7.336 15.888 1.00 2.64 H new ATOM 0 HE3 LYS A 36 2.616 -7.287 17.592 1.00 2.64 H new ATOM 0 HZ1 LYS A 36 1.002 -5.605 17.025 1.00 3.50 H new ATOM 0 HZ2 LYS A 36 2.448 -4.875 17.534 1.00 3.50 H new ATOM 0 HZ3 LYS A 36 2.057 -4.923 15.883 1.00 3.50 H new ATOM 578 N LEU A 37 3.667 -11.538 13.928 1.00 0.33 N ATOM 579 CA LEU A 37 3.111 -12.848 14.243 1.00 0.46 C ATOM 580 C LEU A 37 3.972 -13.990 13.713 1.00 0.29 C ATOM 581 O LEU A 37 4.034 -15.048 14.323 1.00 0.29 O ATOM 582 CB LEU A 37 1.687 -12.956 13.676 1.00 0.75 C ATOM 583 CG LEU A 37 0.669 -12.149 14.495 1.00 1.90 C ATOM 584 CD1 LEU A 37 -0.640 -12.031 13.713 1.00 2.16 C ATOM 585 CD2 LEU A 37 0.381 -12.828 15.839 1.00 3.12 C ATOM 0 H LEU A 37 3.216 -11.076 13.138 1.00 0.33 H new ATOM 0 HA LEU A 37 3.089 -12.941 15.329 1.00 0.46 H new ATOM 0 HB2 LEU A 37 1.682 -12.603 12.645 1.00 0.75 H new ATOM 0 HB3 LEU A 37 1.385 -14.003 13.656 1.00 0.75 H new ATOM 0 HG LEU A 37 1.091 -11.161 14.681 1.00 1.90 H new ATOM 0 HD11 LEU A 37 -1.361 -11.458 14.296 1.00 2.16 H new ATOM 0 HD12 LEU A 37 -0.454 -11.524 12.766 1.00 2.16 H new ATOM 0 HD13 LEU A 37 -1.039 -13.027 13.519 1.00 2.16 H new ATOM 0 HD21 LEU A 37 -0.343 -12.235 16.398 1.00 3.12 H new ATOM 0 HD22 LEU A 37 -0.024 -13.825 15.664 1.00 3.12 H new ATOM 0 HD23 LEU A 37 1.305 -12.907 16.412 1.00 3.12 H new ATOM 597 N MET A 38 4.627 -13.809 12.576 1.00 0.27 N ATOM 598 CA MET A 38 5.444 -14.817 11.923 1.00 0.32 C ATOM 599 C MET A 38 6.780 -14.884 12.633 1.00 0.38 C ATOM 600 O MET A 38 7.317 -15.963 12.852 1.00 0.48 O ATOM 601 CB MET A 38 5.596 -14.459 10.441 1.00 0.51 C ATOM 602 CG MET A 38 6.681 -15.270 9.726 1.00 0.65 C ATOM 603 SD MET A 38 8.314 -14.477 9.746 1.00 2.02 S ATOM 604 CE MET A 38 9.324 -15.852 9.145 1.00 2.23 C ATOM 0 H MET A 38 4.603 -12.926 12.066 1.00 0.27 H new ATOM 0 HA MET A 38 4.978 -15.801 11.977 1.00 0.32 H new ATOM 0 HB2 MET A 38 4.643 -14.618 9.937 1.00 0.51 H new ATOM 0 HB3 MET A 38 5.829 -13.398 10.354 1.00 0.51 H new ATOM 0 HG2 MET A 38 6.757 -16.251 10.194 1.00 0.65 H new ATOM 0 HG3 MET A 38 6.378 -15.433 8.692 1.00 0.65 H new ATOM 0 HE1 MET A 38 10.368 -15.541 9.093 1.00 2.23 H new ATOM 0 HE2 MET A 38 9.230 -16.697 9.827 1.00 2.23 H new ATOM 0 HE3 MET A 38 8.984 -16.147 8.152 1.00 2.23 H new ATOM 614 N GLU A 39 7.304 -13.732 13.042 1.00 0.42 N ATOM 615 CA GLU A 39 8.567 -13.737 13.777 1.00 0.67 C ATOM 616 C GLU A 39 8.383 -14.333 15.182 1.00 0.71 C ATOM 617 O GLU A 39 9.368 -14.620 15.855 1.00 0.93 O ATOM 618 CB GLU A 39 9.194 -12.338 13.766 1.00 1.05 C ATOM 619 CG GLU A 39 10.678 -12.291 14.144 1.00 1.84 C ATOM 620 CD GLU A 39 11.312 -10.997 13.621 1.00 3.11 C ATOM 621 OE1 GLU A 39 11.763 -10.998 12.449 1.00 4.66 O ATOM 622 OE2 GLU A 39 11.306 -9.994 14.366 1.00 3.21 O ATOM 0 H GLU A 39 6.892 -12.812 12.885 1.00 0.42 H new ATOM 0 HA GLU A 39 9.280 -14.392 13.276 1.00 0.67 H new ATOM 0 HB2 GLU A 39 9.074 -11.910 12.771 1.00 1.05 H new ATOM 0 HB3 GLU A 39 8.639 -11.702 14.455 1.00 1.05 H new ATOM 0 HG2 GLU A 39 10.788 -12.347 15.227 1.00 1.84 H new ATOM 0 HG3 GLU A 39 11.196 -13.154 13.726 1.00 1.84 H new ATOM 629 N ILE A 40 7.135 -14.580 15.611 1.00 0.63 N ATOM 630 CA ILE A 40 6.848 -15.312 16.841 1.00 0.74 C ATOM 631 C ILE A 40 6.589 -16.789 16.537 1.00 0.50 C ATOM 632 O ILE A 40 7.136 -17.668 17.200 1.00 0.61 O ATOM 633 CB ILE A 40 5.720 -14.623 17.640 1.00 1.04 C ATOM 634 CG1 ILE A 40 6.202 -14.337 19.073 1.00 1.35 C ATOM 635 CG2 ILE A 40 4.367 -15.349 17.694 1.00 1.08 C ATOM 636 CD1 ILE A 40 6.498 -15.608 19.881 1.00 1.20 C ATOM 0 H ILE A 40 6.301 -14.275 15.110 1.00 0.63 H new ATOM 0 HA ILE A 40 7.722 -15.290 17.492 1.00 0.74 H new ATOM 0 HB ILE A 40 5.517 -13.710 17.080 1.00 1.04 H new ATOM 0 HG12 ILE A 40 7.103 -13.725 19.030 1.00 1.35 H new ATOM 0 HG13 ILE A 40 5.444 -13.753 19.594 1.00 1.35 H new ATOM 0 HG21 ILE A 40 3.663 -14.763 18.284 1.00 1.08 H new ATOM 0 HG22 ILE A 40 3.979 -15.472 16.683 1.00 1.08 H new ATOM 0 HG23 ILE A 40 4.498 -16.329 18.154 1.00 1.08 H new ATOM 0 HD11 ILE A 40 6.833 -15.333 20.881 1.00 1.20 H new ATOM 0 HD12 ILE A 40 5.593 -16.211 19.954 1.00 1.20 H new ATOM 0 HD13 ILE A 40 7.278 -16.183 19.382 1.00 1.20 H new ATOM 648 N ILE A 41 5.755 -17.076 15.536 1.00 0.45 N ATOM 649 CA ILE A 41 5.521 -18.426 15.029 1.00 0.63 C ATOM 650 C ILE A 41 6.706 -18.801 14.131 1.00 0.82 C ATOM 651 O ILE A 41 6.586 -18.926 12.915 1.00 1.23 O ATOM 652 CB ILE A 41 4.150 -18.513 14.319 1.00 0.88 C ATOM 653 CG1 ILE A 41 2.982 -18.151 15.259 1.00 2.59 C ATOM 654 CG2 ILE A 41 3.867 -19.908 13.731 1.00 1.71 C ATOM 655 CD1 ILE A 41 2.810 -19.093 16.457 1.00 3.03 C ATOM 0 H ILE A 41 5.214 -16.363 15.047 1.00 0.45 H new ATOM 0 HA ILE A 41 5.467 -19.151 15.841 1.00 0.63 H new ATOM 0 HB ILE A 41 4.214 -17.787 13.508 1.00 0.88 H new ATOM 0 HG12 ILE A 41 3.132 -17.137 15.630 1.00 2.59 H new ATOM 0 HG13 ILE A 41 2.057 -18.146 14.682 1.00 2.59 H new ATOM 0 HG21 ILE A 41 2.891 -19.907 13.246 1.00 1.71 H new ATOM 0 HG22 ILE A 41 4.636 -20.157 13.000 1.00 1.71 H new ATOM 0 HG23 ILE A 41 3.874 -20.648 14.531 1.00 1.71 H new ATOM 0 HD11 ILE A 41 1.966 -18.762 17.062 1.00 3.03 H new ATOM 0 HD12 ILE A 41 2.625 -20.106 16.100 1.00 3.03 H new ATOM 0 HD13 ILE A 41 3.717 -19.082 17.062 1.00 3.03 H new