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=-0.000614 X(o=-0.00061,f=0) USER MOD Single : A 21 MET CE :methyl -159:sc= -1.15 (180deg=-1.73) USER MOD Single : A 26 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.98) USER MOD Single : A 29 GLN : amide:sc= -0.271 X(o=-0.27,f=-0.75) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 32 HIS : no HE2:sc= -0.466 K(o=-0.47,f=-2) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.37) 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 -2.204 10.515 -12.507 1.00 0.43 N ATOM 187 CA HIS A 13 -1.080 11.031 -11.741 1.00 0.38 C ATOM 188 C HIS A 13 -1.227 10.660 -10.263 1.00 0.31 C ATOM 189 O HIS A 13 -0.318 10.093 -9.658 1.00 0.31 O ATOM 190 CB HIS A 13 -0.948 12.540 -11.973 1.00 0.41 C ATOM 191 CG HIS A 13 0.245 13.166 -11.295 1.00 0.95 C ATOM 192 ND1 HIS A 13 0.252 14.376 -10.637 1.00 2.56 N ATOM 193 CD2 HIS A 13 1.521 12.665 -11.255 1.00 1.58 C ATOM 194 CE1 HIS A 13 1.507 14.594 -10.208 1.00 2.64 C ATOM 195 NE2 HIS A 13 2.315 13.583 -10.565 1.00 1.83 N ATOM 0 HA HIS A 13 -0.152 10.571 -12.082 1.00 0.38 H new ATOM 0 HB2 HIS A 13 -0.883 12.727 -13.045 1.00 0.41 H new ATOM 0 HB3 HIS A 13 -1.854 13.032 -11.618 1.00 0.41 H new ATOM 0 HD2 HIS A 13 1.852 11.729 -11.680 1.00 1.58 H new ATOM 0 HE1 HIS A 13 1.823 15.464 -9.652 1.00 2.64 H new ATOM 0 HE2 HIS A 13 3.313 13.502 -10.370 1.00 1.83 H new ATOM 203 N LEU A 14 -2.393 10.939 -9.681 1.00 0.36 N ATOM 204 CA LEU A 14 -2.640 10.741 -8.259 1.00 0.43 C ATOM 205 C LEU A 14 -2.811 9.267 -7.903 1.00 0.44 C ATOM 206 O LEU A 14 -2.885 8.942 -6.724 1.00 0.50 O ATOM 207 CB LEU A 14 -3.800 11.636 -7.775 1.00 0.67 C ATOM 208 CG LEU A 14 -5.209 11.005 -7.737 1.00 1.48 C ATOM 209 CD1 LEU A 14 -5.493 10.215 -6.453 1.00 2.43 C ATOM 210 CD2 LEU A 14 -6.262 12.114 -7.841 1.00 2.24 C ATOM 0 H LEU A 14 -3.196 11.311 -10.189 1.00 0.36 H new ATOM 0 HA LEU A 14 -1.753 11.060 -7.711 1.00 0.43 H new ATOM 0 HB2 LEU A 14 -3.560 11.987 -6.771 1.00 0.67 H new ATOM 0 HB3 LEU A 14 -3.840 12.515 -8.419 1.00 0.67 H new ATOM 0 HG LEU A 14 -5.254 10.310 -8.575 1.00 1.48 H new ATOM 0 HD11 LEU A 14 -6.500 9.800 -6.496 1.00 2.43 H new ATOM 0 HD12 LEU A 14 -4.771 9.404 -6.357 1.00 2.43 H new ATOM 0 HD13 LEU A 14 -5.410 10.878 -5.592 1.00 2.43 H new ATOM 0 HD21 LEU A 14 -7.259 11.673 -7.815 1.00 2.24 H new ATOM 0 HD22 LEU A 14 -6.148 12.804 -7.005 1.00 2.24 H new ATOM 0 HD23 LEU A 14 -6.129 12.655 -8.778 1.00 2.24 H new ATOM 235 N ARG A 16 -0.439 7.274 -8.163 1.00 0.30 N ATOM 236 CA ARG A 16 0.769 7.063 -7.370 1.00 0.32 C ATOM 237 C ARG A 16 0.637 7.581 -5.932 1.00 0.35 C ATOM 238 O ARG A 16 1.611 7.653 -5.195 1.00 0.65 O ATOM 239 CB ARG A 16 2.005 7.637 -8.082 1.00 0.52 C ATOM 240 CG ARG A 16 2.732 6.555 -8.885 1.00 0.76 C ATOM 241 CD ARG A 16 1.884 5.992 -10.027 1.00 0.75 C ATOM 242 NE ARG A 16 2.691 5.091 -10.862 1.00 1.16 N ATOM 243 CZ ARG A 16 2.273 4.493 -11.983 1.00 1.77 C ATOM 244 NH1 ARG A 16 1.014 4.649 -12.394 1.00 2.44 N ATOM 245 NH2 ARG A 16 3.118 3.741 -12.691 1.00 2.13 N ATOM 0 HA ARG A 16 0.907 5.985 -7.283 1.00 0.32 H new ATOM 0 HB2 ARG A 16 1.702 8.446 -8.747 1.00 0.52 H new ATOM 0 HB3 ARG A 16 2.685 8.067 -7.347 1.00 0.52 H new ATOM 0 HG2 ARG A 16 3.653 6.970 -9.294 1.00 0.76 H new ATOM 0 HG3 ARG A 16 3.017 5.743 -8.216 1.00 0.76 H new ATOM 0 HD2 ARG A 16 1.027 5.454 -9.622 1.00 0.75 H new ATOM 0 HD3 ARG A 16 1.491 6.808 -10.634 1.00 0.75 H new ATOM 0 HE ARG A 16 3.648 4.907 -10.562 1.00 1.16 H new ATOM 0 HH11 ARG A 16 0.369 5.225 -11.853 1.00 2.44 H new ATOM 0 HH12 ARG A 16 0.696 4.192 -13.249 1.00 2.44 H new ATOM 0 HH21 ARG A 16 4.081 3.623 -12.377 1.00 2.13 H new ATOM 0 HH22 ARG A 16 2.801 3.284 -13.546 1.00 2.13 H new ATOM 259 N GLU A 17 -0.580 7.877 -5.500 1.00 0.27 N ATOM 260 CA GLU A 17 -0.929 8.295 -4.165 1.00 0.48 C ATOM 261 C GLU A 17 -1.970 7.294 -3.654 1.00 0.58 C ATOM 262 O GLU A 17 -1.722 6.513 -2.743 1.00 0.65 O ATOM 263 CB GLU A 17 -1.401 9.752 -4.246 1.00 0.72 C ATOM 264 CG GLU A 17 -0.754 10.662 -3.200 1.00 0.81 C ATOM 265 CD GLU A 17 -0.757 12.123 -3.657 1.00 1.86 C ATOM 266 OE1 GLU A 17 -1.808 12.560 -4.178 1.00 2.50 O ATOM 267 OE2 GLU A 17 0.293 12.778 -3.483 1.00 3.14 O ATOM 0 H GLU A 17 -1.393 7.826 -6.114 1.00 0.27 H new ATOM 0 HA GLU A 17 -0.105 8.288 -3.452 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -1.182 10.142 -5.240 1.00 0.72 H new ATOM 0 HB3 GLU A 17 -2.484 9.782 -4.123 1.00 0.72 H new ATOM 0 HG2 GLU A 17 -1.291 10.573 -2.255 1.00 0.81 H new ATOM 0 HG3 GLU A 17 0.270 10.338 -3.017 1.00 0.81 H new ATOM 274 N VAL A 18 -3.120 7.187 -4.308 1.00 0.65 N ATOM 275 CA VAL A 18 -4.194 6.358 -3.767 1.00 0.83 C ATOM 276 C VAL A 18 -3.963 4.873 -4.044 1.00 0.81 C ATOM 277 O VAL A 18 -4.681 4.037 -3.509 1.00 0.97 O ATOM 278 CB VAL A 18 -5.564 6.821 -4.316 1.00 0.96 C ATOM 279 CG1 VAL A 18 -6.248 5.885 -5.329 1.00 1.03 C ATOM 280 CG2 VAL A 18 -6.551 6.986 -3.169 1.00 1.09 C ATOM 0 H VAL A 18 -3.332 7.650 -5.192 1.00 0.65 H new ATOM 0 HA VAL A 18 -4.195 6.483 -2.684 1.00 0.83 H new ATOM 0 HB VAL A 18 -5.324 7.747 -4.838 1.00 0.96 H new ATOM 0 HG11 VAL A 18 -7.199 6.318 -5.640 1.00 1.03 H new ATOM 0 HG12 VAL A 18 -5.605 5.759 -6.200 1.00 1.03 H new ATOM 0 HG13 VAL A 18 -6.425 4.914 -4.866 1.00 1.03 H new ATOM 0 HG21 VAL A 18 -7.514 7.312 -3.562 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -6.673 6.033 -2.654 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -6.174 7.731 -2.469 1.00 1.09 H new ATOM 290 N LEU A 19 -2.971 4.533 -4.869 1.00 0.66 N ATOM 291 CA LEU A 19 -2.620 3.170 -5.192 1.00 0.70 C ATOM 292 C LEU A 19 -1.208 2.879 -4.729 1.00 0.55 C ATOM 293 O LEU A 19 -0.990 1.822 -4.167 1.00 0.58 O ATOM 294 CB LEU A 19 -2.832 2.905 -6.683 1.00 0.81 C ATOM 295 CG LEU A 19 -2.971 1.410 -6.998 1.00 1.00 C ATOM 296 CD1 LEU A 19 -3.889 1.243 -8.212 1.00 1.13 C ATOM 297 CD2 LEU A 19 -1.622 0.756 -7.321 1.00 1.05 C ATOM 0 H LEU A 19 -2.382 5.222 -5.336 1.00 0.66 H new ATOM 0 HA LEU A 19 -3.276 2.481 -4.661 1.00 0.70 H new ATOM 0 HB2 LEU A 19 -3.727 3.429 -7.019 1.00 0.81 H new ATOM 0 HB3 LEU A 19 -1.993 3.315 -7.245 1.00 0.81 H new ATOM 0 HG LEU A 19 -3.382 0.923 -6.113 1.00 1.00 H new ATOM 0 HD11 LEU A 19 -3.995 0.183 -8.445 1.00 1.13 H new ATOM 0 HD12 LEU A 19 -4.869 1.665 -7.988 1.00 1.13 H new ATOM 0 HD13 LEU A 19 -3.458 1.761 -9.068 1.00 1.13 H new ATOM 0 HD21 LEU A 19 -1.773 -0.302 -7.537 1.00 1.05 H new ATOM 0 HD22 LEU A 19 -1.180 1.244 -8.189 1.00 1.05 H new ATOM 0 HD23 LEU A 19 -0.953 0.860 -6.467 1.00 1.05 H new ATOM 309 N GLU A 20 -0.242 3.775 -4.921 1.00 0.41 N ATOM 310 CA GLU A 20 1.091 3.536 -4.386 1.00 0.34 C ATOM 311 C GLU A 20 1.087 3.676 -2.874 1.00 0.26 C ATOM 312 O GLU A 20 1.601 2.804 -2.188 1.00 0.26 O ATOM 313 CB GLU A 20 2.144 4.466 -4.993 1.00 0.36 C ATOM 314 CG GLU A 20 3.539 3.844 -4.887 1.00 0.53 C ATOM 315 CD GLU A 20 4.626 4.834 -5.311 1.00 1.74 C ATOM 316 OE1 GLU A 20 4.729 5.075 -6.535 1.00 2.87 O ATOM 317 OE2 GLU A 20 5.344 5.317 -4.409 1.00 2.87 O ATOM 0 H GLU A 20 -0.354 4.652 -5.430 1.00 0.41 H new ATOM 0 HA GLU A 20 1.362 2.516 -4.659 1.00 0.34 H new ATOM 0 HB2 GLU A 20 1.905 4.661 -6.039 1.00 0.36 H new ATOM 0 HB3 GLU A 20 2.128 5.427 -4.478 1.00 0.36 H new ATOM 0 HG2 GLU A 20 3.718 3.522 -3.861 1.00 0.53 H new ATOM 0 HG3 GLU A 20 3.591 2.954 -5.514 1.00 0.53 H new ATOM 324 N MET A 21 0.511 4.755 -2.341 1.00 0.30 N ATOM 325 CA MET A 21 0.493 4.964 -0.903 1.00 0.39 C ATOM 326 C MET A 21 -0.424 3.938 -0.278 1.00 0.45 C ATOM 327 O MET A 21 -0.037 3.298 0.687 1.00 0.43 O ATOM 328 CB MET A 21 0.030 6.367 -0.519 1.00 0.56 C ATOM 329 CG MET A 21 0.942 6.967 0.551 1.00 0.71 C ATOM 330 SD MET A 21 0.340 8.531 1.240 1.00 2.06 S ATOM 331 CE MET A 21 -0.111 9.386 -0.291 1.00 2.23 C ATOM 0 H MET A 21 0.056 5.489 -2.883 1.00 0.30 H new ATOM 0 HA MET A 21 1.513 4.854 -0.534 1.00 0.39 H new ATOM 0 HB2 MET A 21 0.027 7.008 -1.401 1.00 0.56 H new ATOM 0 HB3 MET A 21 -0.995 6.328 -0.149 1.00 0.56 H new ATOM 0 HG2 MET A 21 1.058 6.246 1.360 1.00 0.71 H new ATOM 0 HG3 MET A 21 1.931 7.128 0.122 1.00 0.71 H new ATOM 0 HE1 MET A 21 -0.144 10.461 -0.111 1.00 2.23 H new ATOM 0 HE2 MET A 21 0.630 9.169 -1.061 1.00 2.23 H new ATOM 0 HE3 MET A 21 -1.091 9.043 -0.624 1.00 2.23 H new ATOM 341 N ALA A 22 -1.634 3.767 -0.816 1.00 0.57 N ATOM 342 CA ALA A 22 -2.528 2.759 -0.245 1.00 0.70 C ATOM 343 C ALA A 22 -1.894 1.367 -0.297 1.00 0.61 C ATOM 344 O ALA A 22 -1.929 0.622 0.680 1.00 0.62 O ATOM 345 CB ALA A 22 -3.880 2.751 -0.953 1.00 0.89 C ATOM 0 H ALA A 22 -2.005 4.288 -1.611 1.00 0.57 H new ATOM 0 HA ALA A 22 -2.692 3.025 0.799 1.00 0.70 H new ATOM 0 HB1 ALA A 22 -4.521 1.991 -0.505 1.00 0.89 H new ATOM 0 HB2 ALA A 22 -4.350 3.729 -0.850 1.00 0.89 H new ATOM 0 HB3 ALA A 22 -3.736 2.527 -2.010 1.00 0.89 H new ATOM 351 N ARG A 23 -1.321 0.987 -1.443 1.00 0.57 N ATOM 352 CA ARG A 23 -0.740 -0.340 -1.584 1.00 0.58 C ATOM 353 C ARG A 23 0.455 -0.497 -0.665 1.00 0.42 C ATOM 354 O ARG A 23 0.686 -1.595 -0.187 1.00 0.43 O ATOM 355 CB ARG A 23 -0.341 -0.644 -3.031 1.00 0.67 C ATOM 356 CG ARG A 23 0.276 -2.036 -3.159 1.00 1.24 C ATOM 357 CD ARG A 23 0.475 -2.393 -4.631 1.00 1.40 C ATOM 358 NE ARG A 23 1.315 -3.591 -4.776 1.00 1.92 N ATOM 359 CZ ARG A 23 1.593 -4.197 -5.938 1.00 2.41 C ATOM 360 NH1 ARG A 23 1.031 -3.762 -7.066 1.00 3.05 N ATOM 361 NH2 ARG A 23 2.433 -5.232 -5.968 1.00 3.38 N ATOM 0 H ARG A 23 -1.250 1.575 -2.273 1.00 0.57 H new ATOM 0 HA ARG A 23 -1.507 -1.060 -1.299 1.00 0.58 H new ATOM 0 HB2 ARG A 23 -1.218 -0.573 -3.674 1.00 0.67 H new ATOM 0 HB3 ARG A 23 0.371 0.105 -3.379 1.00 0.67 H new ATOM 0 HG2 ARG A 23 1.233 -2.067 -2.638 1.00 1.24 H new ATOM 0 HG3 ARG A 23 -0.370 -2.773 -2.683 1.00 1.24 H new ATOM 0 HD2 ARG A 23 -0.493 -2.565 -5.101 1.00 1.40 H new ATOM 0 HD3 ARG A 23 0.938 -1.555 -5.152 1.00 1.40 H new ATOM 0 HE ARG A 23 1.716 -3.991 -3.928 1.00 1.92 H new ATOM 0 HH11 ARG A 23 0.390 -2.969 -7.044 1.00 3.05 H new ATOM 0 HH12 ARG A 23 1.242 -4.222 -7.951 1.00 3.05 H new ATOM 0 HH21 ARG A 23 2.865 -5.563 -5.105 1.00 3.38 H new ATOM 0 HH22 ARG A 23 2.644 -5.692 -6.853 1.00 3.38 H new ATOM 375 N ALA A 24 1.240 0.556 -0.463 1.00 0.31 N ATOM 376 CA ALA A 24 2.418 0.536 0.376 1.00 0.24 C ATOM 377 C ALA A 24 2.017 0.355 1.829 1.00 0.24 C ATOM 378 O ALA A 24 2.555 -0.515 2.490 1.00 0.22 O ATOM 379 CB ALA A 24 3.229 1.819 0.208 1.00 0.30 C ATOM 0 H ALA A 24 1.065 1.465 -0.891 1.00 0.31 H new ATOM 0 HA ALA A 24 3.043 -0.303 0.071 1.00 0.24 H new ATOM 0 HB1 ALA A 24 4.110 1.779 0.849 1.00 0.30 H new ATOM 0 HB2 ALA A 24 3.541 1.919 -0.832 1.00 0.30 H new ATOM 0 HB3 ALA A 24 2.616 2.676 0.486 1.00 0.30 H new ATOM 385 N GLU A 25 1.078 1.154 2.331 1.00 0.37 N ATOM 386 CA GLU A 25 0.567 1.064 3.690 1.00 0.49 C ATOM 387 C GLU A 25 -0.029 -0.316 3.927 1.00 0.47 C ATOM 388 O GLU A 25 0.111 -0.863 5.009 1.00 0.49 O ATOM 389 CB GLU A 25 -0.449 2.177 3.959 1.00 0.69 C ATOM 390 CG GLU A 25 -1.090 2.006 5.343 1.00 0.69 C ATOM 391 CD GLU A 25 -1.797 3.275 5.818 1.00 1.71 C ATOM 392 OE1 GLU A 25 -2.577 3.834 5.015 1.00 2.51 O ATOM 393 OE2 GLU A 25 -1.551 3.663 6.981 1.00 2.86 O ATOM 0 H GLU A 25 0.643 1.899 1.787 1.00 0.37 H new ATOM 0 HA GLU A 25 1.388 1.202 4.393 1.00 0.49 H new ATOM 0 HB2 GLU A 25 0.043 3.148 3.899 1.00 0.69 H new ATOM 0 HB3 GLU A 25 -1.222 2.163 3.191 1.00 0.69 H new ATOM 0 HG2 GLU A 25 -1.806 1.185 5.310 1.00 0.69 H new ATOM 0 HG3 GLU A 25 -0.321 1.730 6.065 1.00 0.69 H new ATOM 400 N GLN A 26 -0.660 -0.911 2.922 1.00 0.49 N ATOM 401 CA GLN A 26 -1.117 -2.279 3.005 1.00 0.55 C ATOM 402 C GLN A 26 0.069 -3.228 3.066 1.00 0.44 C ATOM 403 O GLN A 26 0.118 -4.079 3.947 1.00 0.52 O ATOM 404 CB GLN A 26 -2.094 -2.583 1.863 1.00 0.70 C ATOM 405 CG GLN A 26 -2.454 -4.071 1.729 1.00 0.79 C ATOM 406 CD GLN A 26 -1.608 -4.767 0.664 1.00 1.79 C ATOM 407 OE1 GLN A 26 -0.620 -5.427 0.952 1.00 3.37 O ATOM 408 NE2 GLN A 26 -1.973 -4.614 -0.603 1.00 2.67 N ATOM 0 H GLN A 26 -0.865 -0.455 2.033 1.00 0.49 H new ATOM 0 HA GLN A 26 -1.674 -2.430 3.930 1.00 0.55 H new ATOM 0 HB2 GLN A 26 -3.009 -2.011 2.019 1.00 0.70 H new ATOM 0 HB3 GLN A 26 -1.659 -2.239 0.925 1.00 0.70 H new ATOM 0 HG2 GLN A 26 -2.310 -4.567 2.689 1.00 0.79 H new ATOM 0 HG3 GLN A 26 -3.510 -4.168 1.475 1.00 0.79 H new ATOM 0 HE21 GLN A 26 -2.799 -4.061 -0.833 1.00 2.67 H new ATOM 0 HE22 GLN A 26 -1.427 -5.049 -1.347 1.00 2.67 H new ATOM 417 N LEU A 27 1.054 -3.077 2.183 1.00 0.34 N ATOM 418 CA LEU A 27 2.177 -3.996 2.171 1.00 0.33 C ATOM 419 C LEU A 27 2.994 -3.820 3.442 1.00 0.22 C ATOM 420 O LEU A 27 3.708 -4.730 3.826 1.00 0.29 O ATOM 421 CB LEU A 27 3.079 -3.784 0.939 1.00 0.42 C ATOM 422 CG LEU A 27 3.051 -4.988 -0.020 1.00 0.60 C ATOM 423 CD1 LEU A 27 2.045 -4.757 -1.148 1.00 0.96 C ATOM 424 CD2 LEU A 27 4.433 -5.207 -0.644 1.00 0.80 C ATOM 0 H LEU A 27 1.093 -2.339 1.480 1.00 0.34 H new ATOM 0 HA LEU A 27 1.779 -5.009 2.120 1.00 0.33 H new ATOM 0 HB2 LEU A 27 2.757 -2.890 0.405 1.00 0.42 H new ATOM 0 HB3 LEU A 27 4.103 -3.608 1.267 1.00 0.42 H new ATOM 0 HG LEU A 27 2.760 -5.864 0.559 1.00 0.60 H new ATOM 0 HD11 LEU A 27 2.041 -5.620 -1.814 1.00 0.96 H new ATOM 0 HD12 LEU A 27 1.050 -4.620 -0.725 1.00 0.96 H new ATOM 0 HD13 LEU A 27 2.326 -3.866 -1.710 1.00 0.96 H new ATOM 0 HD21 LEU A 27 4.396 -6.062 -1.319 1.00 0.80 H new ATOM 0 HD22 LEU A 27 4.726 -4.317 -1.201 1.00 0.80 H new ATOM 0 HD23 LEU A 27 5.162 -5.398 0.144 1.00 0.80 H new ATOM 436 N ALA A 28 2.931 -2.651 4.076 1.00 0.18 N ATOM 437 CA ALA A 28 3.811 -2.261 5.159 1.00 0.34 C ATOM 438 C ALA A 28 3.193 -2.731 6.461 1.00 0.38 C ATOM 439 O ALA A 28 3.830 -3.405 7.261 1.00 0.40 O ATOM 440 CB ALA A 28 4.007 -0.743 5.167 1.00 0.51 C ATOM 0 H ALA A 28 2.245 -1.934 3.839 1.00 0.18 H new ATOM 0 HA ALA A 28 4.792 -2.717 5.030 1.00 0.34 H new ATOM 0 HB1 ALA A 28 4.670 -0.466 5.986 1.00 0.51 H new ATOM 0 HB2 ALA A 28 4.448 -0.428 4.221 1.00 0.51 H new ATOM 0 HB3 ALA A 28 3.043 -0.252 5.299 1.00 0.51 H new ATOM 446 N GLN A 29 1.918 -2.414 6.654 1.00 0.49 N ATOM 447 CA GLN A 29 1.143 -2.885 7.779 1.00 0.66 C ATOM 448 C GLN A 29 1.076 -4.409 7.741 1.00 0.55 C ATOM 449 O GLN A 29 1.157 -5.047 8.783 1.00 0.58 O ATOM 450 CB GLN A 29 -0.232 -2.210 7.769 1.00 0.96 C ATOM 451 CG GLN A 29 -1.073 -2.519 9.016 1.00 1.32 C ATOM 452 CD GLN A 29 -1.905 -3.794 8.881 1.00 1.51 C ATOM 453 OE1 GLN A 29 -2.515 -4.052 7.853 1.00 2.69 O ATOM 454 NE2 GLN A 29 -1.972 -4.613 9.922 1.00 2.60 N ATOM 0 H GLN A 29 1.392 -1.813 6.019 1.00 0.49 H new ATOM 0 HA GLN A 29 1.615 -2.614 8.723 1.00 0.66 H new ATOM 0 HB2 GLN A 29 -0.098 -1.131 7.688 1.00 0.96 H new ATOM 0 HB3 GLN A 29 -0.779 -2.530 6.882 1.00 0.96 H new ATOM 0 HG2 GLN A 29 -0.412 -2.614 9.878 1.00 1.32 H new ATOM 0 HG3 GLN A 29 -1.738 -1.679 9.215 1.00 1.32 H new ATOM 0 HE21 GLN A 29 -1.461 -4.394 10.777 1.00 2.60 H new ATOM 0 HE22 GLN A 29 -2.534 -5.462 9.867 1.00 2.60 H new ATOM 463 N GLN A 30 0.987 -5.007 6.552 1.00 0.49 N ATOM 464 CA GLN A 30 0.875 -6.446 6.390 1.00 0.55 C ATOM 465 C GLN A 30 2.242 -7.090 6.197 1.00 0.40 C ATOM 466 O GLN A 30 2.347 -8.306 6.170 1.00 0.59 O ATOM 467 CB GLN A 30 -0.083 -6.753 5.237 1.00 0.84 C ATOM 468 CG GLN A 30 -0.652 -8.176 5.323 1.00 1.01 C ATOM 469 CD GLN A 30 -1.895 -8.356 4.451 1.00 1.86 C ATOM 470 OE1 GLN A 30 -2.062 -7.715 3.423 1.00 2.81 O ATOM 471 NE2 GLN A 30 -2.803 -9.238 4.850 1.00 2.65 N ATOM 0 H GLN A 30 0.991 -4.495 5.670 1.00 0.49 H new ATOM 0 HA GLN A 30 0.462 -6.881 7.300 1.00 0.55 H new ATOM 0 HB2 GLN A 30 -0.902 -6.034 5.246 1.00 0.84 H new ATOM 0 HB3 GLN A 30 0.440 -6.629 4.289 1.00 0.84 H new ATOM 0 HG2 GLN A 30 0.112 -8.890 5.015 1.00 1.01 H new ATOM 0 HG3 GLN A 30 -0.902 -8.403 6.359 1.00 1.01 H new ATOM 0 HE21 GLN A 30 -2.656 -9.768 5.709 1.00 2.65 H new ATOM 0 HE22 GLN A 30 -3.648 -9.385 4.298 1.00 2.65 H new ATOM 480 N ALA A 31 3.305 -6.296 6.128 1.00 0.25 N ATOM 481 CA ALA A 31 4.673 -6.775 6.206 1.00 0.35 C ATOM 482 C ALA A 31 5.056 -6.916 7.664 1.00 0.31 C ATOM 483 O ALA A 31 5.587 -7.939 8.056 1.00 0.40 O ATOM 484 CB ALA A 31 5.654 -5.813 5.535 1.00 0.46 C ATOM 0 H ALA A 31 3.235 -5.285 6.014 1.00 0.25 H new ATOM 0 HA ALA A 31 4.726 -7.732 5.686 1.00 0.35 H new ATOM 0 HB1 ALA A 31 6.666 -6.210 5.616 1.00 0.46 H new ATOM 0 HB2 ALA A 31 5.392 -5.701 4.483 1.00 0.46 H new ATOM 0 HB3 ALA A 31 5.605 -4.841 6.027 1.00 0.46 H new ATOM 490 N HIS A 32 4.839 -5.878 8.468 1.00 0.32 N ATOM 491 CA HIS A 32 5.310 -5.789 9.832 1.00 0.47 C ATOM 492 C HIS A 32 4.351 -6.530 10.734 1.00 0.40 C ATOM 493 O HIS A 32 4.802 -7.241 11.618 1.00 0.45 O ATOM 494 CB HIS A 32 5.458 -4.320 10.261 1.00 0.68 C ATOM 495 CG HIS A 32 6.793 -3.991 10.892 1.00 0.97 C ATOM 496 ND1 HIS A 32 7.018 -3.009 11.832 1.00 1.00 N ATOM 497 CD2 HIS A 32 8.001 -4.579 10.620 1.00 1.75 C ATOM 498 CE1 HIS A 32 8.332 -3.015 12.120 1.00 1.16 C ATOM 499 NE2 HIS A 32 8.972 -3.958 11.411 1.00 1.71 N ATOM 0 H HIS A 32 4.314 -5.055 8.172 1.00 0.32 H new ATOM 0 HA HIS A 32 6.295 -6.249 9.909 1.00 0.47 H new ATOM 0 HB2 HIS A 32 5.314 -3.682 9.389 1.00 0.68 H new ATOM 0 HB3 HIS A 32 4.665 -4.078 10.968 1.00 0.68 H new ATOM 0 HD1 HIS A 32 6.316 -2.390 12.236 1.00 1.00 H new ATOM 0 HD2 HIS A 32 8.173 -5.381 9.918 1.00 1.75 H new ATOM 0 HE1 HIS A 32 8.808 -2.351 12.826 1.00 1.16 H new ATOM 507 N SER A 33 3.044 -6.409 10.504 1.00 0.39 N ATOM 508 CA SER A 33 2.085 -7.248 11.209 1.00 0.47 C ATOM 509 C SER A 33 2.375 -8.707 10.883 1.00 0.34 C ATOM 510 O SER A 33 2.588 -9.519 11.782 1.00 0.35 O ATOM 511 CB SER A 33 0.641 -6.855 10.882 1.00 0.66 C ATOM 512 OG SER A 33 -0.246 -7.519 11.756 1.00 0.85 O ATOM 0 H SER A 33 2.633 -5.748 9.845 1.00 0.39 H new ATOM 0 HA SER A 33 2.195 -7.100 12.283 1.00 0.47 H new ATOM 0 HB2 SER A 33 0.518 -5.776 10.976 1.00 0.66 H new ATOM 0 HB3 SER A 33 0.409 -7.114 9.849 1.00 0.66 H new ATOM 0 HG SER A 33 -1.168 -7.263 11.544 1.00 0.85 H new ATOM 518 N ASN A 34 2.447 -9.043 9.593 1.00 0.30 N ATOM 519 CA ASN A 34 2.678 -10.436 9.217 1.00 0.38 C ATOM 520 C ASN A 34 4.033 -10.927 9.703 1.00 0.33 C ATOM 521 O ASN A 34 4.169 -12.073 10.090 1.00 0.43 O ATOM 522 CB ASN A 34 2.558 -10.654 7.712 1.00 0.61 C ATOM 523 CG ASN A 34 2.593 -12.135 7.367 1.00 0.90 C ATOM 524 OD1 ASN A 34 1.903 -12.937 7.983 1.00 1.28 O ATOM 525 ND2 ASN A 34 3.371 -12.520 6.364 1.00 1.44 N ATOM 0 H ASN A 34 2.352 -8.391 8.814 1.00 0.30 H new ATOM 0 HA ASN A 34 1.897 -11.018 9.706 1.00 0.38 H new ATOM 0 HB2 ASN A 34 1.627 -10.216 7.351 1.00 0.61 H new ATOM 0 HB3 ASN A 34 3.372 -10.139 7.201 1.00 0.61 H new ATOM 0 HD21 ASN A 34 3.403 -13.502 6.091 1.00 1.44 H new ATOM 0 HD22 ASN A 34 3.937 -11.834 5.865 1.00 1.44 H new ATOM 532 N ARG A 35 5.058 -10.084 9.694 1.00 0.34 N ATOM 533 CA ARG A 35 6.394 -10.442 10.107 1.00 0.57 C ATOM 534 C ARG A 35 6.439 -10.566 11.606 1.00 0.57 C ATOM 535 O ARG A 35 7.227 -11.358 12.079 1.00 0.73 O ATOM 536 CB ARG A 35 7.451 -9.453 9.584 1.00 0.83 C ATOM 537 CG ARG A 35 8.879 -9.781 10.054 1.00 1.33 C ATOM 538 CD ARG A 35 9.359 -8.824 11.155 1.00 2.11 C ATOM 539 NE ARG A 35 9.984 -7.624 10.573 1.00 2.25 N ATOM 540 CZ ARG A 35 10.669 -6.696 11.252 1.00 2.96 C ATOM 541 NH1 ARG A 35 10.723 -6.744 12.584 1.00 3.93 N ATOM 542 NH2 ARG A 35 11.307 -5.727 10.594 1.00 3.75 N ATOM 0 H ARG A 35 4.974 -9.114 9.392 1.00 0.34 H new ATOM 0 HA ARG A 35 6.643 -11.407 9.665 1.00 0.57 H new ATOM 0 HB2 ARG A 35 7.427 -9.449 8.494 1.00 0.83 H new ATOM 0 HB3 ARG A 35 7.190 -8.447 9.912 1.00 0.83 H new ATOM 0 HG2 ARG A 35 8.912 -10.805 10.425 1.00 1.33 H new ATOM 0 HG3 ARG A 35 9.561 -9.728 9.205 1.00 1.33 H new ATOM 0 HD2 ARG A 35 8.516 -8.532 11.782 1.00 2.11 H new ATOM 0 HD3 ARG A 35 10.074 -9.335 11.800 1.00 2.11 H new ATOM 0 HE ARG A 35 9.886 -7.489 9.567 1.00 2.25 H new ATOM 0 HH11 ARG A 35 10.242 -7.489 13.087 1.00 3.93 H new ATOM 0 HH12 ARG A 35 11.246 -6.036 13.099 1.00 3.93 H new ATOM 0 HH21 ARG A 35 11.272 -5.694 9.575 1.00 3.75 H new ATOM 0 HH22 ARG A 35 11.830 -5.019 11.110 1.00 3.75 H new ATOM 556 N LYS A 36 5.647 -9.823 12.375 1.00 0.53 N ATOM 557 CA LYS A 36 5.684 -9.996 13.816 1.00 0.69 C ATOM 558 C LYS A 36 4.990 -11.304 14.191 1.00 0.51 C ATOM 559 O LYS A 36 5.489 -12.088 14.988 1.00 0.63 O ATOM 560 CB LYS A 36 5.097 -8.801 14.557 1.00 0.89 C ATOM 561 CG LYS A 36 5.971 -8.478 15.775 1.00 1.27 C ATOM 562 CD LYS A 36 5.192 -7.760 16.876 1.00 1.58 C ATOM 563 CE LYS A 36 6.203 -7.208 17.886 1.00 2.47 C ATOM 564 NZ LYS A 36 5.587 -6.932 19.200 1.00 3.05 N ATOM 0 H LYS A 36 4.993 -9.118 12.035 1.00 0.53 H new ATOM 0 HA LYS A 36 6.726 -10.053 14.130 1.00 0.69 H new ATOM 0 HB2 LYS A 36 5.045 -7.938 13.894 1.00 0.89 H new ATOM 0 HB3 LYS A 36 4.078 -9.021 14.875 1.00 0.89 H new ATOM 0 HG2 LYS A 36 6.390 -9.402 16.173 1.00 1.27 H new ATOM 0 HG3 LYS A 36 6.810 -7.856 15.462 1.00 1.27 H new ATOM 0 HD2 LYS A 36 4.594 -6.952 16.455 1.00 1.58 H new ATOM 0 HD3 LYS A 36 4.501 -8.447 17.365 1.00 1.58 H new ATOM 0 HE2 LYS A 36 7.016 -7.923 18.011 1.00 2.47 H new ATOM 0 HE3 LYS A 36 6.642 -6.291 17.493 1.00 2.47 H new ATOM 0 HZ1 LYS A 36 6.308 -6.560 19.850 1.00 3.05 H new ATOM 0 HZ2 LYS A 36 4.828 -6.230 19.087 1.00 3.05 H new ATOM 0 HZ3 LYS A 36 5.190 -7.811 19.589 1.00 3.05 H new ATOM 578 N LEU A 37 3.813 -11.545 13.614 1.00 0.31 N ATOM 579 CA LEU A 37 3.031 -12.731 13.941 1.00 0.32 C ATOM 580 C LEU A 37 3.763 -13.982 13.454 1.00 0.29 C ATOM 581 O LEU A 37 3.828 -14.994 14.143 1.00 0.37 O ATOM 582 CB LEU A 37 1.584 -12.584 13.426 1.00 0.66 C ATOM 583 CG LEU A 37 1.308 -13.013 11.973 1.00 1.94 C ATOM 584 CD1 LEU A 37 0.962 -14.504 11.876 1.00 3.03 C ATOM 585 CD2 LEU A 37 0.125 -12.228 11.396 1.00 2.97 C ATOM 0 H LEU A 37 3.383 -10.934 12.919 1.00 0.31 H new ATOM 0 HA LEU A 37 2.936 -12.843 15.021 1.00 0.32 H new ATOM 0 HB2 LEU A 37 0.932 -13.164 14.079 1.00 0.66 H new ATOM 0 HB3 LEU A 37 1.292 -11.539 13.531 1.00 0.66 H new ATOM 0 HG LEU A 37 2.220 -12.811 11.411 1.00 1.94 H new ATOM 0 HD11 LEU A 37 0.774 -14.767 10.835 1.00 3.03 H new ATOM 0 HD12 LEU A 37 1.795 -15.096 12.255 1.00 3.03 H new ATOM 0 HD13 LEU A 37 0.071 -14.710 12.469 1.00 3.03 H new ATOM 0 HD21 LEU A 37 -0.055 -12.545 10.369 1.00 2.97 H new ATOM 0 HD22 LEU A 37 -0.765 -12.418 11.996 1.00 2.97 H new ATOM 0 HD23 LEU A 37 0.353 -11.162 11.413 1.00 2.97 H new ATOM 597 N MET A 38 4.345 -13.902 12.263 1.00 0.37 N ATOM 598 CA MET A 38 5.098 -14.982 11.652 1.00 0.60 C ATOM 599 C MET A 38 6.388 -15.184 12.417 1.00 0.68 C ATOM 600 O MET A 38 6.773 -16.319 12.677 1.00 0.82 O ATOM 601 CB MET A 38 5.359 -14.655 10.189 1.00 0.76 C ATOM 602 CG MET A 38 6.059 -15.768 9.408 1.00 1.10 C ATOM 603 SD MET A 38 7.866 -15.782 9.571 1.00 1.79 S ATOM 604 CE MET A 38 8.316 -16.181 7.866 1.00 2.18 C ATOM 0 H MET A 38 4.303 -13.063 11.685 1.00 0.37 H new ATOM 0 HA MET A 38 4.529 -15.911 11.691 1.00 0.60 H new ATOM 0 HB2 MET A 38 4.409 -14.430 9.705 1.00 0.76 H new ATOM 0 HB3 MET A 38 5.967 -13.752 10.134 1.00 0.76 H new ATOM 0 HG2 MET A 38 5.669 -16.729 9.743 1.00 1.10 H new ATOM 0 HG3 MET A 38 5.803 -15.670 8.353 1.00 1.10 H new ATOM 0 HE1 MET A 38 9.401 -16.231 7.778 1.00 2.18 H new ATOM 0 HE2 MET A 38 7.885 -17.144 7.592 1.00 2.18 H new ATOM 0 HE3 MET A 38 7.934 -15.409 7.199 1.00 2.18 H new ATOM 614 N GLU A 39 7.025 -14.079 12.814 1.00 0.66 N ATOM 615 CA GLU A 39 8.217 -14.155 13.661 1.00 0.83 C ATOM 616 C GLU A 39 7.916 -14.987 14.904 1.00 0.85 C ATOM 617 O GLU A 39 8.779 -15.732 15.365 1.00 1.14 O ATOM 618 CB GLU A 39 8.734 -12.744 13.988 1.00 0.88 C ATOM 619 CG GLU A 39 9.787 -12.616 15.098 1.00 1.08 C ATOM 620 CD GLU A 39 9.188 -12.019 16.378 1.00 2.19 C ATOM 621 OE1 GLU A 39 8.880 -10.803 16.348 1.00 2.57 O ATOM 622 OE2 GLU A 39 9.061 -12.767 17.371 1.00 3.73 O ATOM 0 H GLU A 39 6.739 -13.132 12.566 1.00 0.66 H new ATOM 0 HA GLU A 39 9.021 -14.660 13.126 1.00 0.83 H new ATOM 0 HB2 GLU A 39 9.153 -12.319 13.076 1.00 0.88 H new ATOM 0 HB3 GLU A 39 7.878 -12.127 14.263 1.00 0.88 H new ATOM 0 HG2 GLU A 39 10.208 -13.598 15.316 1.00 1.08 H new ATOM 0 HG3 GLU A 39 10.607 -11.987 14.752 1.00 1.08 H new ATOM 629 N ILE A 40 6.683 -14.918 15.413 1.00 0.60 N ATOM 630 CA ILE A 40 6.360 -15.673 16.617 1.00 0.59 C ATOM 631 C ILE A 40 6.357 -17.168 16.322 1.00 0.58 C ATOM 632 O ILE A 40 6.899 -17.964 17.088 1.00 0.66 O ATOM 633 CB ILE A 40 5.047 -15.187 17.261 1.00 0.57 C ATOM 634 CG1 ILE A 40 5.308 -14.841 18.738 1.00 0.75 C ATOM 635 CG2 ILE A 40 3.842 -16.145 17.176 1.00 0.54 C ATOM 636 CD1 ILE A 40 5.955 -15.980 19.543 1.00 0.91 C ATOM 0 H ILE A 40 5.919 -14.366 15.024 1.00 0.60 H new ATOM 0 HA ILE A 40 7.138 -15.491 17.358 1.00 0.59 H new ATOM 0 HB ILE A 40 4.755 -14.320 16.669 1.00 0.57 H new ATOM 0 HG12 ILE A 40 5.953 -13.964 18.786 1.00 0.75 H new ATOM 0 HG13 ILE A 40 4.364 -14.568 19.209 1.00 0.75 H new ATOM 0 HG21 ILE A 40 2.980 -15.690 17.664 1.00 0.54 H new ATOM 0 HG22 ILE A 40 3.605 -16.340 16.130 1.00 0.54 H new ATOM 0 HG23 ILE A 40 4.087 -17.083 17.674 1.00 0.54 H new ATOM 0 HD11 ILE A 40 6.106 -15.657 20.573 1.00 0.91 H new ATOM 0 HD12 ILE A 40 5.302 -16.853 19.528 1.00 0.91 H new ATOM 0 HD13 ILE A 40 6.916 -16.239 19.099 1.00 0.91 H new ATOM 648 N ILE A 41 5.719 -17.566 15.222 1.00 0.54 N ATOM 649 CA ILE A 41 5.562 -18.976 14.876 1.00 0.64 C ATOM 650 C ILE A 41 6.771 -19.457 14.063 1.00 0.92 C ATOM 651 O ILE A 41 6.642 -20.163 13.066 1.00 1.24 O ATOM 652 CB ILE A 41 4.176 -19.196 14.231 1.00 0.73 C ATOM 653 CG1 ILE A 41 3.790 -20.685 14.223 1.00 1.52 C ATOM 654 CG2 ILE A 41 4.050 -18.584 12.831 1.00 1.37 C ATOM 655 CD1 ILE A 41 2.285 -20.876 14.011 1.00 2.04 C ATOM 0 H ILE A 41 5.299 -16.924 14.550 1.00 0.54 H new ATOM 0 HA ILE A 41 5.564 -19.611 15.762 1.00 0.64 H new ATOM 0 HB ILE A 41 3.466 -18.660 14.861 1.00 0.73 H new ATOM 0 HG12 ILE A 41 4.337 -21.199 13.433 1.00 1.52 H new ATOM 0 HG13 ILE A 41 4.086 -21.143 15.167 1.00 1.52 H new ATOM 0 HG21 ILE A 41 3.052 -18.776 12.438 1.00 1.37 H new ATOM 0 HG22 ILE A 41 4.217 -17.508 12.888 1.00 1.37 H new ATOM 0 HG23 ILE A 41 4.792 -19.032 12.170 1.00 1.37 H new ATOM 0 HD11 ILE A 41 2.050 -21.940 14.011 1.00 2.04 H new ATOM 0 HD12 ILE A 41 1.739 -20.384 14.816 1.00 2.04 H new ATOM 0 HD13 ILE A 41 1.994 -20.440 13.055 1.00 2.04 H new