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) USER MOD Single : A 21 MET CE :methyl 168:sc= -2.21 (180deg=-3.16) 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= -0.405 K(o=-0.4,f=-1.9!) USER MOD Single : A 32 HIS : no HD1:sc= -0.351 X(o=-0.35,f=-0.16) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00304 K(o=-0.003,f=-0.62) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 173:sc= -0.0537 (180deg=-0.244) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -1.680 10.670 -12.677 1.00 0.51 N ATOM 187 CA HIS A 13 -0.722 11.149 -11.688 1.00 0.42 C ATOM 188 C HIS A 13 -1.092 10.622 -10.302 1.00 0.31 C ATOM 189 O HIS A 13 -0.267 10.050 -9.592 1.00 0.30 O ATOM 190 CB HIS A 13 -0.687 12.682 -11.712 1.00 0.43 C ATOM 191 CG HIS A 13 0.400 13.286 -10.861 1.00 1.14 C ATOM 192 ND1 HIS A 13 0.310 13.597 -9.520 1.00 3.01 N ATOM 193 CD2 HIS A 13 1.642 13.669 -11.293 1.00 1.54 C ATOM 194 CE1 HIS A 13 1.479 14.156 -9.160 1.00 3.17 C ATOM 195 NE2 HIS A 13 2.320 14.222 -10.205 1.00 2.01 N ATOM 0 HA HIS A 13 0.274 10.778 -11.930 1.00 0.42 H new ATOM 0 HB2 HIS A 13 -0.555 13.016 -12.741 1.00 0.43 H new ATOM 0 HB3 HIS A 13 -1.651 13.062 -11.375 1.00 0.43 H new ATOM 0 HD2 HIS A 13 2.028 13.562 -12.296 1.00 1.54 H new ATOM 0 HE1 HIS A 13 1.710 14.505 -8.164 1.00 3.17 H new ATOM 0 HE2 HIS A 13 3.267 14.601 -10.204 1.00 2.01 H new ATOM 203 N LEU A 14 -2.354 10.805 -9.915 1.00 0.32 N ATOM 204 CA LEU A 14 -2.858 10.494 -8.583 1.00 0.33 C ATOM 205 C LEU A 14 -2.893 8.991 -8.317 1.00 0.36 C ATOM 206 O LEU A 14 -3.156 8.584 -7.191 1.00 0.39 O ATOM 207 CB LEU A 14 -4.261 11.090 -8.381 1.00 0.57 C ATOM 208 CG LEU A 14 -4.342 12.604 -8.637 1.00 1.82 C ATOM 209 CD1 LEU A 14 -5.797 13.026 -8.853 1.00 2.97 C ATOM 210 CD2 LEU A 14 -3.757 13.385 -7.459 1.00 2.59 C ATOM 0 H LEU A 14 -3.069 11.183 -10.536 1.00 0.32 H new ATOM 0 HA LEU A 14 -2.167 10.944 -7.870 1.00 0.33 H new ATOM 0 HB2 LEU A 14 -4.959 10.582 -9.046 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -4.587 10.887 -7.361 1.00 0.57 H new ATOM 0 HG LEU A 14 -3.762 12.827 -9.532 1.00 1.82 H new ATOM 0 HD11 LEU A 14 -5.841 14.100 -9.033 1.00 2.97 H new ATOM 0 HD12 LEU A 14 -6.205 12.496 -9.714 1.00 2.97 H new ATOM 0 HD13 LEU A 14 -6.382 12.783 -7.966 1.00 2.97 H new ATOM 0 HD21 LEU A 14 -3.825 14.454 -7.662 1.00 2.59 H new ATOM 0 HD22 LEU A 14 -4.317 13.151 -6.553 1.00 2.59 H new ATOM 0 HD23 LEU A 14 -2.712 13.107 -7.321 1.00 2.59 H new ATOM 235 N ARG A 16 -0.306 7.340 -8.110 1.00 0.29 N ATOM 236 CA ARG A 16 0.719 7.120 -7.108 1.00 0.33 C ATOM 237 C ARG A 16 0.129 7.208 -5.702 1.00 0.60 C ATOM 238 O ARG A 16 0.526 6.453 -4.831 1.00 1.49 O ATOM 239 CB ARG A 16 1.930 8.033 -7.330 1.00 0.64 C ATOM 240 CG ARG A 16 3.007 7.305 -8.147 1.00 0.85 C ATOM 241 CD ARG A 16 2.501 6.732 -9.477 1.00 0.82 C ATOM 242 NE ARG A 16 3.593 6.073 -10.207 1.00 1.12 N ATOM 243 CZ ARG A 16 3.487 5.514 -11.419 1.00 1.35 C ATOM 244 NH1 ARG A 16 2.307 5.480 -12.039 1.00 1.92 N ATOM 245 NH2 ARG A 16 4.563 4.988 -12.010 1.00 1.67 N ATOM 0 HA ARG A 16 1.101 6.105 -7.215 1.00 0.33 H new ATOM 0 HB2 ARG A 16 1.620 8.939 -7.851 1.00 0.64 H new ATOM 0 HB3 ARG A 16 2.341 8.343 -6.369 1.00 0.64 H new ATOM 0 HG2 ARG A 16 3.825 7.997 -8.349 1.00 0.85 H new ATOM 0 HG3 ARG A 16 3.417 6.493 -7.546 1.00 0.85 H new ATOM 0 HD2 ARG A 16 1.699 6.018 -9.290 1.00 0.82 H new ATOM 0 HD3 ARG A 16 2.080 7.531 -10.087 1.00 0.82 H new ATOM 0 HE ARG A 16 4.506 6.039 -9.753 1.00 1.12 H new ATOM 0 HH11 ARG A 16 1.483 5.880 -11.590 1.00 1.92 H new ATOM 0 HH12 ARG A 16 2.228 5.054 -12.962 1.00 1.92 H new ATOM 0 HH21 ARG A 16 5.467 5.012 -11.538 1.00 1.67 H new ATOM 0 HH22 ARG A 16 4.481 4.562 -12.933 1.00 1.67 H new ATOM 259 N GLU A 17 -0.897 8.008 -5.473 1.00 0.29 N ATOM 260 CA GLU A 17 -1.551 8.065 -4.192 1.00 0.36 C ATOM 261 C GLU A 17 -2.345 6.773 -4.045 1.00 0.38 C ATOM 262 O GLU A 17 -2.140 5.949 -3.158 1.00 0.41 O ATOM 263 CB GLU A 17 -2.433 9.312 -4.143 1.00 0.60 C ATOM 264 CG GLU A 17 -1.884 10.387 -3.197 1.00 0.60 C ATOM 265 CD GLU A 17 -0.616 11.036 -3.758 1.00 1.83 C ATOM 266 OE1 GLU A 17 0.384 10.302 -3.911 1.00 3.49 O ATOM 267 OE2 GLU A 17 -0.668 12.254 -4.041 1.00 2.65 O ATOM 0 H GLU A 17 -1.295 8.633 -6.174 1.00 0.29 H new ATOM 0 HA GLU A 17 -0.849 8.143 -3.362 1.00 0.36 H new ATOM 0 HB2 GLU A 17 -2.523 9.728 -5.146 1.00 0.60 H new ATOM 0 HB3 GLU A 17 -3.436 9.030 -3.823 1.00 0.60 H new ATOM 0 HG2 GLU A 17 -2.644 11.152 -3.034 1.00 0.60 H new ATOM 0 HG3 GLU A 17 -1.667 9.942 -2.226 1.00 0.60 H new ATOM 274 N VAL A 18 -3.260 6.542 -4.969 1.00 0.52 N ATOM 275 CA VAL A 18 -4.263 5.522 -4.691 1.00 0.69 C ATOM 276 C VAL A 18 -3.733 4.109 -4.957 1.00 0.68 C ATOM 277 O VAL A 18 -4.419 3.128 -4.681 1.00 0.84 O ATOM 278 CB VAL A 18 -5.589 5.837 -5.419 1.00 0.84 C ATOM 279 CG1 VAL A 18 -5.985 4.851 -6.526 1.00 0.96 C ATOM 280 CG2 VAL A 18 -6.730 5.866 -4.404 1.00 0.97 C ATOM 0 H VAL A 18 -3.334 7.014 -5.870 1.00 0.52 H new ATOM 0 HA VAL A 18 -4.488 5.545 -3.625 1.00 0.69 H new ATOM 0 HB VAL A 18 -5.418 6.800 -5.901 1.00 0.84 H new ATOM 0 HG11 VAL A 18 -6.929 5.164 -6.971 1.00 0.96 H new ATOM 0 HG12 VAL A 18 -5.210 4.834 -7.293 1.00 0.96 H new ATOM 0 HG13 VAL A 18 -6.097 3.853 -6.102 1.00 0.96 H new ATOM 0 HG21 VAL A 18 -7.667 6.088 -4.916 1.00 0.97 H new ATOM 0 HG22 VAL A 18 -6.806 4.895 -3.914 1.00 0.97 H new ATOM 0 HG23 VAL A 18 -6.533 6.635 -3.657 1.00 0.97 H new ATOM 290 N LEU A 19 -2.509 3.994 -5.470 1.00 0.57 N ATOM 291 CA LEU A 19 -1.874 2.747 -5.835 1.00 0.67 C ATOM 292 C LEU A 19 -0.509 2.619 -5.193 1.00 0.60 C ATOM 293 O LEU A 19 -0.223 1.565 -4.650 1.00 0.63 O ATOM 294 CB LEU A 19 -1.808 2.611 -7.357 1.00 0.78 C ATOM 295 CG LEU A 19 -1.671 1.148 -7.799 1.00 0.92 C ATOM 296 CD1 LEU A 19 -2.428 0.942 -9.112 1.00 1.10 C ATOM 297 CD2 LEU A 19 -0.202 0.759 -8.015 1.00 0.98 C ATOM 0 H LEU A 19 -1.916 4.805 -5.646 1.00 0.57 H new ATOM 0 HA LEU A 19 -2.478 1.924 -5.454 1.00 0.67 H new ATOM 0 HB2 LEU A 19 -2.707 3.040 -7.798 1.00 0.78 H new ATOM 0 HB3 LEU A 19 -0.962 3.185 -7.736 1.00 0.78 H new ATOM 0 HG LEU A 19 -2.085 0.520 -7.010 1.00 0.92 H new ATOM 0 HD11 LEU A 19 -2.332 -0.097 -9.428 1.00 1.10 H new ATOM 0 HD12 LEU A 19 -3.481 1.181 -8.966 1.00 1.10 H new ATOM 0 HD13 LEU A 19 -2.011 1.595 -9.879 1.00 1.10 H new ATOM 0 HD21 LEU A 19 -0.144 -0.284 -8.327 1.00 0.98 H new ATOM 0 HD22 LEU A 19 0.233 1.394 -8.787 1.00 0.98 H new ATOM 0 HD23 LEU A 19 0.350 0.890 -7.084 1.00 0.98 H new ATOM 309 N GLU A 20 0.347 3.637 -5.225 1.00 0.53 N ATOM 310 CA GLU A 20 1.598 3.557 -4.491 1.00 0.46 C ATOM 311 C GLU A 20 1.307 3.672 -3.004 1.00 0.30 C ATOM 312 O GLU A 20 1.806 2.860 -2.236 1.00 0.31 O ATOM 313 CB GLU A 20 2.639 4.586 -4.952 1.00 0.52 C ATOM 314 CG GLU A 20 4.064 4.043 -4.817 1.00 0.65 C ATOM 315 CD GLU A 20 5.082 5.050 -5.359 1.00 1.94 C ATOM 316 OE1 GLU A 20 5.221 5.103 -6.605 1.00 2.85 O ATOM 317 OE2 GLU A 20 5.700 5.752 -4.530 1.00 3.05 O ATOM 0 H GLU A 20 0.200 4.506 -5.739 1.00 0.53 H new ATOM 0 HA GLU A 20 2.051 2.588 -4.700 1.00 0.46 H new ATOM 0 HB2 GLU A 20 2.449 4.857 -5.991 1.00 0.52 H new ATOM 0 HB3 GLU A 20 2.538 5.497 -4.361 1.00 0.52 H new ATOM 0 HG2 GLU A 20 4.279 3.829 -3.770 1.00 0.65 H new ATOM 0 HG3 GLU A 20 4.152 3.102 -5.359 1.00 0.65 H new ATOM 324 N MET A 21 0.477 4.630 -2.579 1.00 0.24 N ATOM 325 CA MET A 21 0.206 4.787 -1.161 1.00 0.26 C ATOM 326 C MET A 21 -0.646 3.624 -0.694 1.00 0.31 C ATOM 327 O MET A 21 -0.331 3.018 0.319 1.00 0.31 O ATOM 328 CB MET A 21 -0.488 6.117 -0.845 1.00 0.37 C ATOM 329 CG MET A 21 0.314 6.940 0.159 1.00 0.55 C ATOM 330 SD MET A 21 1.913 7.507 -0.487 1.00 2.51 S ATOM 331 CE MET A 21 1.382 8.223 -2.072 1.00 2.89 C ATOM 0 H MET A 21 -0.006 5.291 -3.187 1.00 0.24 H new ATOM 0 HA MET A 21 1.158 4.796 -0.630 1.00 0.26 H new ATOM 0 HB2 MET A 21 -0.618 6.688 -1.764 1.00 0.37 H new ATOM 0 HB3 MET A 21 -1.484 5.924 -0.446 1.00 0.37 H new ATOM 0 HG2 MET A 21 -0.275 7.806 0.461 1.00 0.55 H new ATOM 0 HG3 MET A 21 0.484 6.342 1.054 1.00 0.55 H new ATOM 0 HE1 MET A 21 2.199 8.804 -2.501 1.00 2.89 H new ATOM 0 HE2 MET A 21 1.106 7.423 -2.759 1.00 2.89 H new ATOM 0 HE3 MET A 21 0.522 8.873 -1.908 1.00 2.89 H new ATOM 341 N ALA A 22 -1.716 3.286 -1.419 1.00 0.40 N ATOM 342 CA ALA A 22 -2.539 2.152 -1.013 1.00 0.50 C ATOM 343 C ALA A 22 -1.717 0.863 -0.972 1.00 0.45 C ATOM 344 O ALA A 22 -1.799 0.089 -0.020 1.00 0.47 O ATOM 345 CB ALA A 22 -3.737 1.987 -1.947 1.00 0.64 C ATOM 0 H ALA A 22 -2.023 3.767 -2.264 1.00 0.40 H new ATOM 0 HA ALA A 22 -2.909 2.354 -0.008 1.00 0.50 H new ATOM 0 HB1 ALA A 22 -4.336 1.135 -1.624 1.00 0.64 H new ATOM 0 HB2 ALA A 22 -4.347 2.890 -1.920 1.00 0.64 H new ATOM 0 HB3 ALA A 22 -3.385 1.818 -2.964 1.00 0.64 H new ATOM 351 N ARG A 23 -0.932 0.594 -2.019 1.00 0.44 N ATOM 352 CA ARG A 23 -0.216 -0.669 -2.094 1.00 0.46 C ATOM 353 C ARG A 23 0.899 -0.716 -1.064 1.00 0.40 C ATOM 354 O ARG A 23 1.203 -1.792 -0.568 1.00 0.46 O ATOM 355 CB ARG A 23 0.298 -0.944 -3.512 1.00 0.52 C ATOM 356 CG ARG A 23 0.891 -2.347 -3.608 1.00 1.36 C ATOM 357 CD ARG A 23 0.848 -2.894 -5.038 1.00 1.52 C ATOM 358 NE ARG A 23 1.678 -2.109 -5.965 1.00 2.16 N ATOM 359 CZ ARG A 23 2.990 -2.286 -6.174 1.00 3.31 C ATOM 360 NH1 ARG A 23 3.679 -3.156 -5.434 1.00 4.00 N ATOM 361 NH2 ARG A 23 3.610 -1.592 -7.129 1.00 4.65 N ATOM 0 H ARG A 23 -0.782 1.223 -2.808 1.00 0.44 H new ATOM 0 HA ARG A 23 -0.917 -1.469 -1.857 1.00 0.46 H new ATOM 0 HB2 ARG A 23 -0.518 -0.839 -4.227 1.00 0.52 H new ATOM 0 HB3 ARG A 23 1.053 -0.205 -3.780 1.00 0.52 H new ATOM 0 HG2 ARG A 23 1.923 -2.329 -3.258 1.00 1.36 H new ATOM 0 HG3 ARG A 23 0.342 -3.018 -2.947 1.00 1.36 H new ATOM 0 HD2 ARG A 23 1.188 -3.930 -5.038 1.00 1.52 H new ATOM 0 HD3 ARG A 23 -0.183 -2.897 -5.392 1.00 1.52 H new ATOM 0 HE ARG A 23 1.216 -1.368 -6.493 1.00 2.16 H new ATOM 0 HH11 ARG A 23 3.208 -3.691 -4.705 1.00 4.00 H new ATOM 0 HH12 ARG A 23 4.677 -3.286 -5.598 1.00 4.00 H new ATOM 0 HH21 ARG A 23 3.086 -0.928 -7.699 1.00 4.65 H new ATOM 0 HH22 ARG A 23 4.608 -1.725 -7.290 1.00 4.65 H new ATOM 375 N ALA A 24 1.512 0.423 -0.749 1.00 0.30 N ATOM 376 CA ALA A 24 2.552 0.535 0.250 1.00 0.25 C ATOM 377 C ALA A 24 1.973 0.261 1.623 1.00 0.23 C ATOM 378 O ALA A 24 2.510 -0.559 2.347 1.00 0.23 O ATOM 379 CB ALA A 24 3.185 1.925 0.224 1.00 0.28 C ATOM 0 H ALA A 24 1.288 1.311 -1.197 1.00 0.30 H new ATOM 0 HA ALA A 24 3.326 -0.199 0.026 1.00 0.25 H new ATOM 0 HB1 ALA A 24 3.964 1.984 0.984 1.00 0.28 H new ATOM 0 HB2 ALA A 24 3.621 2.108 -0.758 1.00 0.28 H new ATOM 0 HB3 ALA A 24 2.422 2.676 0.427 1.00 0.28 H new ATOM 385 N GLU A 25 0.887 0.937 1.985 1.00 0.28 N ATOM 386 CA GLU A 25 0.226 0.787 3.269 1.00 0.36 C ATOM 387 C GLU A 25 -0.240 -0.653 3.445 1.00 0.36 C ATOM 388 O GLU A 25 -0.176 -1.187 4.544 1.00 0.39 O ATOM 389 CB GLU A 25 -0.919 1.796 3.392 1.00 0.46 C ATOM 390 CG GLU A 25 -1.510 1.781 4.806 1.00 0.62 C ATOM 391 CD GLU A 25 -2.413 2.991 5.049 1.00 1.65 C ATOM 392 OE1 GLU A 25 -3.377 3.156 4.267 1.00 3.00 O ATOM 393 OE2 GLU A 25 -2.127 3.735 6.014 1.00 2.50 O ATOM 0 H GLU A 25 0.435 1.619 1.377 1.00 0.28 H new ATOM 0 HA GLU A 25 0.927 1.001 4.076 1.00 0.36 H new ATOM 0 HB2 GLU A 25 -0.555 2.796 3.156 1.00 0.46 H new ATOM 0 HB3 GLU A 25 -1.697 1.560 2.666 1.00 0.46 H new ATOM 0 HG2 GLU A 25 -2.081 0.864 4.953 1.00 0.62 H new ATOM 0 HG3 GLU A 25 -0.703 1.775 5.539 1.00 0.62 H new ATOM 400 N GLN A 26 -0.650 -1.318 2.365 1.00 0.39 N ATOM 401 CA GLN A 26 -0.952 -2.733 2.405 1.00 0.45 C ATOM 402 C GLN A 26 0.315 -3.550 2.607 1.00 0.36 C ATOM 403 O GLN A 26 0.330 -4.452 3.439 1.00 0.37 O ATOM 404 CB GLN A 26 -1.745 -3.168 1.167 1.00 0.58 C ATOM 405 CG GLN A 26 -1.949 -4.692 1.150 1.00 0.68 C ATOM 406 CD GLN A 26 -3.137 -5.126 0.294 1.00 1.50 C ATOM 407 OE1 GLN A 26 -4.024 -5.827 0.760 1.00 2.63 O ATOM 408 NE2 GLN A 26 -3.179 -4.739 -0.974 1.00 2.67 N ATOM 0 H GLN A 26 -0.779 -0.888 1.449 1.00 0.39 H new ATOM 0 HA GLN A 26 -1.594 -2.925 3.265 1.00 0.45 H new ATOM 0 HB2 GLN A 26 -2.713 -2.668 1.157 1.00 0.58 H new ATOM 0 HB3 GLN A 26 -1.217 -2.858 0.265 1.00 0.58 H new ATOM 0 HG2 GLN A 26 -1.044 -5.170 0.775 1.00 0.68 H new ATOM 0 HG3 GLN A 26 -2.096 -5.045 2.171 1.00 0.68 H new ATOM 0 HE21 GLN A 26 -2.434 -4.154 -1.354 1.00 2.67 H new ATOM 0 HE22 GLN A 26 -3.956 -5.026 -1.569 1.00 2.67 H new ATOM 417 N LEU A 27 1.392 -3.261 1.879 1.00 0.32 N ATOM 418 CA LEU A 27 2.629 -4.006 2.043 1.00 0.33 C ATOM 419 C LEU A 27 3.225 -3.744 3.423 1.00 0.25 C ATOM 420 O LEU A 27 3.966 -4.573 3.928 1.00 0.31 O ATOM 421 CB LEU A 27 3.609 -3.634 0.920 1.00 0.40 C ATOM 422 CG LEU A 27 3.624 -4.706 -0.183 1.00 0.55 C ATOM 423 CD1 LEU A 27 3.762 -4.062 -1.562 1.00 1.48 C ATOM 424 CD2 LEU A 27 4.783 -5.683 0.024 1.00 0.96 C ATOM 0 H LEU A 27 1.429 -2.522 1.177 1.00 0.32 H new ATOM 0 HA LEU A 27 2.424 -5.074 1.973 1.00 0.33 H new ATOM 0 HB2 LEU A 27 3.327 -2.672 0.492 1.00 0.40 H new ATOM 0 HB3 LEU A 27 4.611 -3.518 1.332 1.00 0.40 H new ATOM 0 HG LEU A 27 2.679 -5.247 -0.127 1.00 0.55 H new ATOM 0 HD11 LEU A 27 3.770 -4.838 -2.327 1.00 1.48 H new ATOM 0 HD12 LEU A 27 2.921 -3.391 -1.736 1.00 1.48 H new ATOM 0 HD13 LEU A 27 4.693 -3.497 -1.608 1.00 1.48 H new ATOM 0 HD21 LEU A 27 4.773 -6.432 -0.768 1.00 0.96 H new ATOM 0 HD22 LEU A 27 5.727 -5.139 -0.003 1.00 0.96 H new ATOM 0 HD23 LEU A 27 4.676 -6.175 0.990 1.00 0.96 H new ATOM 436 N ALA A 28 2.901 -2.612 4.044 1.00 0.19 N ATOM 437 CA ALA A 28 3.478 -2.179 5.300 1.00 0.26 C ATOM 438 C ALA A 28 2.722 -2.858 6.428 1.00 0.30 C ATOM 439 O ALA A 28 3.320 -3.440 7.329 1.00 0.32 O ATOM 440 CB ALA A 28 3.395 -0.655 5.415 1.00 0.39 C ATOM 0 H ALA A 28 2.212 -1.959 3.672 1.00 0.19 H new ATOM 0 HA ALA A 28 4.531 -2.455 5.354 1.00 0.26 H new ATOM 0 HB1 ALA A 28 3.831 -0.337 6.362 1.00 0.39 H new ATOM 0 HB2 ALA A 28 3.943 -0.198 4.592 1.00 0.39 H new ATOM 0 HB3 ALA A 28 2.351 -0.343 5.373 1.00 0.39 H new ATOM 446 N GLN A 29 1.394 -2.844 6.354 1.00 0.42 N ATOM 447 CA GLN A 29 0.559 -3.576 7.281 1.00 0.55 C ATOM 448 C GLN A 29 0.876 -5.064 7.181 1.00 0.47 C ATOM 449 O GLN A 29 0.931 -5.746 8.195 1.00 0.50 O ATOM 450 CB GLN A 29 -0.917 -3.267 7.021 1.00 0.73 C ATOM 451 CG GLN A 29 -1.815 -4.042 7.994 1.00 0.93 C ATOM 452 CD GLN A 29 -3.235 -3.487 8.008 1.00 1.71 C ATOM 453 OE1 GLN A 29 -3.979 -3.631 7.048 1.00 3.24 O ATOM 454 NE2 GLN A 29 -3.641 -2.848 9.099 1.00 2.07 N ATOM 0 H GLN A 29 0.874 -2.323 5.648 1.00 0.42 H new ATOM 0 HA GLN A 29 0.768 -3.263 8.304 1.00 0.55 H new ATOM 0 HB2 GLN A 29 -1.094 -2.197 7.130 1.00 0.73 H new ATOM 0 HB3 GLN A 29 -1.173 -3.530 5.995 1.00 0.73 H new ATOM 0 HG2 GLN A 29 -1.837 -5.094 7.710 1.00 0.93 H new ATOM 0 HG3 GLN A 29 -1.394 -3.992 8.998 1.00 0.93 H new ATOM 0 HE21 GLN A 29 -3.007 -2.737 9.891 1.00 2.07 H new ATOM 0 HE22 GLN A 29 -4.587 -2.468 9.145 1.00 2.07 H new ATOM 463 N GLN A 30 1.133 -5.579 5.980 1.00 0.45 N ATOM 464 CA GLN A 30 1.392 -6.991 5.755 1.00 0.55 C ATOM 465 C GLN A 30 2.878 -7.309 5.906 1.00 0.48 C ATOM 466 O GLN A 30 3.280 -8.461 5.812 1.00 0.74 O ATOM 467 CB GLN A 30 0.874 -7.392 4.370 1.00 0.77 C ATOM 468 CG GLN A 30 0.491 -8.876 4.277 1.00 0.93 C ATOM 469 CD GLN A 30 -0.800 -9.175 5.037 1.00 1.62 C ATOM 470 OE1 GLN A 30 -0.820 -9.204 6.262 1.00 3.18 O ATOM 471 NE2 GLN A 30 -1.900 -9.401 4.330 1.00 2.17 N ATOM 0 H GLN A 30 1.167 -5.017 5.129 1.00 0.45 H new ATOM 0 HA GLN A 30 0.862 -7.573 6.509 1.00 0.55 H new ATOM 0 HB2 GLN A 30 0.005 -6.782 4.123 1.00 0.77 H new ATOM 0 HB3 GLN A 30 1.639 -7.173 3.625 1.00 0.77 H new ATOM 0 HG2 GLN A 30 0.370 -9.156 3.230 1.00 0.93 H new ATOM 0 HG3 GLN A 30 1.300 -9.486 4.679 1.00 0.93 H new ATOM 0 HE21 GLN A 30 -1.866 -9.373 3.311 1.00 2.17 H new ATOM 0 HE22 GLN A 30 -2.780 -9.603 4.806 1.00 2.17 H new ATOM 480 N ALA A 31 3.703 -6.302 6.168 1.00 0.29 N ATOM 481 CA ALA A 31 5.090 -6.475 6.537 1.00 0.41 C ATOM 482 C ALA A 31 5.167 -6.623 8.046 1.00 0.34 C ATOM 483 O ALA A 31 5.758 -7.570 8.542 1.00 0.41 O ATOM 484 CB ALA A 31 5.925 -5.278 6.077 1.00 0.54 C ATOM 0 H ALA A 31 3.414 -5.325 6.127 1.00 0.29 H new ATOM 0 HA ALA A 31 5.492 -7.365 6.052 1.00 0.41 H new ATOM 0 HB1 ALA A 31 6.966 -5.428 6.365 1.00 0.54 H new ATOM 0 HB2 ALA A 31 5.858 -5.183 4.993 1.00 0.54 H new ATOM 0 HB3 ALA A 31 5.547 -4.369 6.545 1.00 0.54 H new ATOM 490 N HIS A 32 4.588 -5.677 8.784 1.00 0.33 N ATOM 491 CA HIS A 32 4.732 -5.557 10.215 1.00 0.47 C ATOM 492 C HIS A 32 3.773 -6.511 10.888 1.00 0.40 C ATOM 493 O HIS A 32 4.155 -7.164 11.845 1.00 0.45 O ATOM 494 CB HIS A 32 4.456 -4.119 10.678 1.00 0.68 C ATOM 495 CG HIS A 32 5.443 -3.602 11.700 1.00 0.98 C ATOM 496 ND1 HIS A 32 5.654 -2.276 12.010 1.00 1.21 N ATOM 497 CD2 HIS A 32 6.292 -4.345 12.481 1.00 1.36 C ATOM 498 CE1 HIS A 32 6.618 -2.226 12.945 1.00 1.41 C ATOM 499 NE2 HIS A 32 7.037 -3.460 13.262 1.00 1.52 N ATOM 0 H HIS A 32 3.990 -4.956 8.380 1.00 0.33 H new ATOM 0 HA HIS A 32 5.757 -5.806 10.489 1.00 0.47 H new ATOM 0 HB2 HIS A 32 4.469 -3.460 9.810 1.00 0.68 H new ATOM 0 HB3 HIS A 32 3.452 -4.070 11.100 1.00 0.68 H new ATOM 0 HD2 HIS A 32 6.370 -5.422 12.490 1.00 1.36 H new ATOM 0 HE1 HIS A 32 7.003 -1.316 13.382 1.00 1.41 H new ATOM 0 HE2 HIS A 32 7.758 -3.704 13.941 1.00 1.52 H new ATOM 507 N SER A 33 2.535 -6.604 10.396 1.00 0.37 N ATOM 508 CA SER A 33 1.589 -7.584 10.915 1.00 0.44 C ATOM 509 C SER A 33 2.151 -8.976 10.676 1.00 0.32 C ATOM 510 O SER A 33 2.250 -9.779 11.602 1.00 0.37 O ATOM 511 CB SER A 33 0.190 -7.417 10.305 1.00 0.57 C ATOM 512 OG SER A 33 -0.763 -8.150 11.046 1.00 0.70 O ATOM 0 H SER A 33 2.170 -6.017 9.646 1.00 0.37 H new ATOM 0 HA SER A 33 1.463 -7.426 11.986 1.00 0.44 H new ATOM 0 HB2 SER A 33 -0.084 -6.362 10.292 1.00 0.57 H new ATOM 0 HB3 SER A 33 0.195 -7.758 9.270 1.00 0.57 H new ATOM 0 HG SER A 33 -1.650 -8.032 10.646 1.00 0.70 H new ATOM 518 N ASN A 34 2.561 -9.256 9.438 1.00 0.25 N ATOM 519 CA ASN A 34 3.098 -10.573 9.111 1.00 0.30 C ATOM 520 C ASN A 34 4.360 -10.867 9.910 1.00 0.27 C ATOM 521 O ASN A 34 4.555 -11.976 10.375 1.00 0.34 O ATOM 522 CB ASN A 34 3.377 -10.699 7.617 1.00 0.48 C ATOM 523 CG ASN A 34 3.767 -12.122 7.241 1.00 0.94 C ATOM 524 OD1 ASN A 34 3.225 -13.083 7.770 1.00 1.25 O ATOM 525 ND2 ASN A 34 4.699 -12.279 6.312 1.00 1.58 N ATOM 0 H ASN A 34 2.532 -8.599 8.658 1.00 0.25 H new ATOM 0 HA ASN A 34 2.341 -11.309 9.382 1.00 0.30 H new ATOM 0 HB2 ASN A 34 2.492 -10.402 7.054 1.00 0.48 H new ATOM 0 HB3 ASN A 34 4.178 -10.015 7.336 1.00 0.48 H new ATOM 0 HD21 ASN A 34 4.979 -13.217 6.024 1.00 1.58 H new ATOM 0 HD22 ASN A 34 5.137 -11.462 5.885 1.00 1.58 H new ATOM 532 N ARG A 35 5.231 -9.879 10.092 1.00 0.31 N ATOM 533 CA ARG A 35 6.463 -10.003 10.834 1.00 0.47 C ATOM 534 C ARG A 35 6.169 -10.194 12.297 1.00 0.46 C ATOM 535 O ARG A 35 6.953 -10.858 12.940 1.00 0.55 O ATOM 536 CB ARG A 35 7.385 -8.793 10.610 1.00 0.63 C ATOM 537 CG ARG A 35 8.564 -8.741 11.595 1.00 2.11 C ATOM 538 CD ARG A 35 9.747 -7.986 10.987 1.00 2.08 C ATOM 539 NE ARG A 35 10.555 -8.893 10.157 1.00 2.29 N ATOM 540 CZ ARG A 35 11.413 -8.541 9.192 1.00 2.92 C ATOM 541 NH1 ARG A 35 11.569 -7.259 8.863 1.00 2.99 N ATOM 542 NH2 ARG A 35 12.115 -9.483 8.560 1.00 4.35 N ATOM 0 H ARG A 35 5.086 -8.944 9.712 1.00 0.31 H new ATOM 0 HA ARG A 35 6.992 -10.882 10.466 1.00 0.47 H new ATOM 0 HB2 ARG A 35 7.772 -8.822 9.591 1.00 0.63 H new ATOM 0 HB3 ARG A 35 6.801 -7.877 10.703 1.00 0.63 H new ATOM 0 HG2 ARG A 35 8.251 -8.253 12.518 1.00 2.11 H new ATOM 0 HG3 ARG A 35 8.869 -9.754 11.857 1.00 2.11 H new ATOM 0 HD2 ARG A 35 9.385 -7.154 10.383 1.00 2.08 H new ATOM 0 HD3 ARG A 35 10.363 -7.561 11.780 1.00 2.08 H new ATOM 0 HE ARG A 35 10.451 -9.892 10.335 1.00 2.29 H new ATOM 0 HH11 ARG A 35 11.033 -6.539 9.348 1.00 2.99 H new ATOM 0 HH12 ARG A 35 12.225 -6.998 8.127 1.00 2.99 H new ATOM 0 HH21 ARG A 35 11.996 -10.464 8.813 1.00 4.35 H new ATOM 0 HH22 ARG A 35 12.771 -9.222 7.823 1.00 4.35 H new ATOM 556 N LYS A 36 5.102 -9.629 12.853 1.00 0.44 N ATOM 557 CA LYS A 36 4.816 -9.829 14.268 1.00 0.57 C ATOM 558 C LYS A 36 4.297 -11.247 14.495 1.00 0.46 C ATOM 559 O LYS A 36 4.717 -11.954 15.401 1.00 0.52 O ATOM 560 CB LYS A 36 3.879 -8.746 14.793 1.00 0.72 C ATOM 561 CG LYS A 36 4.298 -8.270 16.191 1.00 0.93 C ATOM 562 CD LYS A 36 3.617 -6.944 16.554 1.00 1.58 C ATOM 563 CE LYS A 36 2.119 -7.140 16.800 1.00 2.99 C ATOM 564 NZ LYS A 36 1.429 -5.848 17.013 1.00 3.68 N ATOM 0 H LYS A 36 4.433 -9.040 12.357 1.00 0.44 H new ATOM 0 HA LYS A 36 5.734 -9.730 14.847 1.00 0.57 H new ATOM 0 HB2 LYS A 36 3.877 -7.901 14.105 1.00 0.72 H new ATOM 0 HB3 LYS A 36 2.860 -9.131 14.829 1.00 0.72 H new ATOM 0 HG2 LYS A 36 4.039 -9.029 16.929 1.00 0.93 H new ATOM 0 HG3 LYS A 36 5.380 -8.147 16.227 1.00 0.93 H new ATOM 0 HD2 LYS A 36 4.083 -6.525 17.446 1.00 1.58 H new ATOM 0 HD3 LYS A 36 3.765 -6.224 15.749 1.00 1.58 H new ATOM 0 HE2 LYS A 36 1.674 -7.655 15.949 1.00 2.99 H new ATOM 0 HE3 LYS A 36 1.973 -7.779 17.671 1.00 2.99 H new ATOM 0 HZ1 LYS A 36 0.416 -6.018 17.177 1.00 3.68 H new ATOM 0 HZ2 LYS A 36 1.838 -5.368 17.840 1.00 3.68 H new ATOM 0 HZ3 LYS A 36 1.548 -5.248 16.172 1.00 3.68 H new ATOM 578 N LEU A 37 3.379 -11.680 13.635 1.00 0.36 N ATOM 579 CA LEU A 37 2.774 -12.996 13.687 1.00 0.40 C ATOM 580 C LEU A 37 3.841 -14.074 13.479 1.00 0.25 C ATOM 581 O LEU A 37 3.924 -15.054 14.212 1.00 0.32 O ATOM 582 CB LEU A 37 1.669 -13.009 12.618 1.00 0.59 C ATOM 583 CG LEU A 37 1.124 -14.398 12.289 1.00 2.14 C ATOM 584 CD1 LEU A 37 0.462 -15.059 13.499 1.00 2.84 C ATOM 585 CD2 LEU A 37 0.097 -14.277 11.159 1.00 3.01 C ATOM 0 H LEU A 37 3.031 -11.107 12.866 1.00 0.36 H new ATOM 0 HA LEU A 37 2.331 -13.215 14.658 1.00 0.40 H new ATOM 0 HB2 LEU A 37 0.846 -12.380 12.957 1.00 0.59 H new ATOM 0 HB3 LEU A 37 2.059 -12.559 11.705 1.00 0.59 H new ATOM 0 HG LEU A 37 1.964 -15.023 11.987 1.00 2.14 H new ATOM 0 HD11 LEU A 37 0.090 -16.044 13.217 1.00 2.84 H new ATOM 0 HD12 LEU A 37 1.192 -15.163 14.302 1.00 2.84 H new ATOM 0 HD13 LEU A 37 -0.368 -14.442 13.842 1.00 2.84 H new ATOM 0 HD21 LEU A 37 -0.297 -15.264 10.918 1.00 3.01 H new ATOM 0 HD22 LEU A 37 -0.719 -13.628 11.477 1.00 3.01 H new ATOM 0 HD23 LEU A 37 0.575 -13.852 10.277 1.00 3.01 H new ATOM 597 N MET A 38 4.672 -13.881 12.466 1.00 0.22 N ATOM 598 CA MET A 38 5.736 -14.790 12.078 1.00 0.42 C ATOM 599 C MET A 38 6.864 -14.722 13.085 1.00 0.53 C ATOM 600 O MET A 38 7.499 -15.729 13.363 1.00 0.65 O ATOM 601 CB MET A 38 6.245 -14.385 10.701 1.00 0.56 C ATOM 602 CG MET A 38 7.256 -15.377 10.116 1.00 0.78 C ATOM 603 SD MET A 38 8.815 -14.632 9.558 1.00 2.09 S ATOM 604 CE MET A 38 9.526 -14.162 11.157 1.00 3.91 C ATOM 0 H MET A 38 4.620 -13.055 11.870 1.00 0.22 H new ATOM 0 HA MET A 38 5.358 -15.812 12.047 1.00 0.42 H new ATOM 0 HB2 MET A 38 5.399 -14.294 10.020 1.00 0.56 H new ATOM 0 HB3 MET A 38 6.708 -13.400 10.767 1.00 0.56 H new ATOM 0 HG2 MET A 38 7.479 -16.133 10.869 1.00 0.78 H new ATOM 0 HG3 MET A 38 6.793 -15.892 9.274 1.00 0.78 H new ATOM 0 HE1 MET A 38 10.544 -13.801 11.010 1.00 3.91 H new ATOM 0 HE2 MET A 38 8.922 -13.373 11.606 1.00 3.91 H new ATOM 0 HE3 MET A 38 9.540 -15.029 11.818 1.00 3.91 H new ATOM 614 N GLU A 39 7.115 -13.535 13.638 1.00 0.58 N ATOM 615 CA GLU A 39 8.076 -13.421 14.737 1.00 0.80 C ATOM 616 C GLU A 39 7.668 -14.369 15.860 1.00 0.69 C ATOM 617 O GLU A 39 8.528 -14.995 16.476 1.00 0.74 O ATOM 618 CB GLU A 39 8.213 -11.960 15.189 1.00 1.07 C ATOM 619 CG GLU A 39 8.946 -11.722 16.516 1.00 1.61 C ATOM 620 CD GLU A 39 7.968 -11.474 17.669 1.00 3.26 C ATOM 621 OE1 GLU A 39 7.328 -10.396 17.646 1.00 4.22 O ATOM 622 OE2 GLU A 39 7.883 -12.343 18.564 1.00 4.35 O ATOM 0 H GLU A 39 6.679 -12.658 13.353 1.00 0.58 H new ATOM 0 HA GLU A 39 9.069 -13.721 14.404 1.00 0.80 H new ATOM 0 HB2 GLU A 39 8.734 -11.408 14.407 1.00 1.07 H new ATOM 0 HB3 GLU A 39 7.214 -11.532 15.269 1.00 1.07 H new ATOM 0 HG2 GLU A 39 9.569 -12.586 16.747 1.00 1.61 H new ATOM 0 HG3 GLU A 39 9.613 -10.866 16.414 1.00 1.61 H new ATOM 629 N ILE A 40 6.361 -14.531 16.080 1.00 0.58 N ATOM 630 CA ILE A 40 5.911 -15.421 17.141 1.00 0.59 C ATOM 631 C ILE A 40 6.106 -16.876 16.725 1.00 0.50 C ATOM 632 O ILE A 40 6.577 -17.693 17.515 1.00 0.57 O ATOM 633 CB ILE A 40 4.478 -15.073 17.594 1.00 0.63 C ATOM 634 CG1 ILE A 40 4.504 -14.731 19.094 1.00 0.82 C ATOM 635 CG2 ILE A 40 3.402 -16.135 17.321 1.00 0.61 C ATOM 636 CD1 ILE A 40 4.878 -15.923 19.989 1.00 0.93 C ATOM 0 H ILE A 40 5.619 -14.071 15.553 1.00 0.58 H new ATOM 0 HA ILE A 40 6.528 -15.275 18.028 1.00 0.59 H new ATOM 0 HB ILE A 40 4.178 -14.225 16.979 1.00 0.63 H new ATOM 0 HG12 ILE A 40 5.216 -13.923 19.262 1.00 0.82 H new ATOM 0 HG13 ILE A 40 3.524 -14.358 19.390 1.00 0.82 H new ATOM 0 HG21 ILE A 40 2.438 -15.778 17.683 1.00 0.61 H new ATOM 0 HG22 ILE A 40 3.340 -16.323 16.249 1.00 0.61 H new ATOM 0 HG23 ILE A 40 3.663 -17.059 17.837 1.00 0.61 H new ATOM 0 HD11 ILE A 40 4.877 -15.609 21.033 1.00 0.93 H new ATOM 0 HD12 ILE A 40 4.152 -16.724 19.850 1.00 0.93 H new ATOM 0 HD13 ILE A 40 5.871 -16.283 19.720 1.00 0.93 H new ATOM 648 N ILE A 41 5.749 -17.220 15.485 1.00 0.41 N ATOM 649 CA ILE A 41 6.044 -18.546 14.939 1.00 0.51 C ATOM 650 C ILE A 41 7.500 -18.555 14.445 1.00 0.73 C ATOM 651 O ILE A 41 7.781 -18.726 13.261 1.00 1.11 O ATOM 652 CB ILE A 41 5.010 -18.959 13.869 1.00 0.67 C ATOM 653 CG1 ILE A 41 3.606 -19.051 14.498 1.00 1.63 C ATOM 654 CG2 ILE A 41 5.366 -20.332 13.266 1.00 1.82 C ATOM 655 CD1 ILE A 41 2.485 -19.023 13.451 1.00 2.48 C ATOM 0 H ILE A 41 5.257 -16.600 14.842 1.00 0.41 H new ATOM 0 HA ILE A 41 5.952 -19.309 15.712 1.00 0.51 H new ATOM 0 HB ILE A 41 5.022 -18.203 13.084 1.00 0.67 H new ATOM 0 HG12 ILE A 41 3.532 -19.970 15.079 1.00 1.63 H new ATOM 0 HG13 ILE A 41 3.469 -18.223 15.193 1.00 1.63 H new ATOM 0 HG21 ILE A 41 4.624 -20.603 12.515 1.00 1.82 H new ATOM 0 HG22 ILE A 41 6.351 -20.281 12.802 1.00 1.82 H new ATOM 0 HG23 ILE A 41 5.375 -21.084 14.055 1.00 1.82 H new ATOM 0 HD11 ILE A 41 1.519 -19.091 13.951 1.00 2.48 H new ATOM 0 HD12 ILE A 41 2.537 -18.092 12.887 1.00 2.48 H new ATOM 0 HD13 ILE A 41 2.601 -19.867 12.771 1.00 2.48 H new