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=-0.04) USER MOD Single : A 21 MET CE :methyl 168:sc= -2.11 (180deg=-2.87) USER MOD Single : A 26 GLN : amide:sc=-0.00195 X(o=-0.0019,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 30 GLN : amide:sc= -0.463 K(o=-0.46,f=-3.8!) USER MOD Single : A 32 HIS : no HD1:sc= -0.283 X(o=-0.28,f=-0.057) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.0082) 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 -2.284 10.424 -12.650 1.00 0.46 N ATOM 187 CA HIS A 13 -1.110 10.873 -11.911 1.00 0.43 C ATOM 188 C HIS A 13 -1.235 10.527 -10.421 1.00 0.32 C ATOM 189 O HIS A 13 -0.303 10.005 -9.811 1.00 0.36 O ATOM 190 CB HIS A 13 -0.865 12.366 -12.157 1.00 0.48 C ATOM 191 CG HIS A 13 0.542 12.784 -11.810 1.00 0.79 C ATOM 192 ND1 HIS A 13 1.689 12.347 -12.437 1.00 1.97 N ATOM 193 CD2 HIS A 13 0.914 13.671 -10.836 1.00 1.61 C ATOM 194 CE1 HIS A 13 2.730 12.959 -11.846 1.00 1.93 C ATOM 195 NE2 HIS A 13 2.308 13.774 -10.867 1.00 1.69 N ATOM 0 HA HIS A 13 -0.232 10.341 -12.278 1.00 0.43 H new ATOM 0 HB2 HIS A 13 -1.061 12.596 -13.204 1.00 0.48 H new ATOM 0 HB3 HIS A 13 -1.571 12.949 -11.565 1.00 0.48 H new ATOM 0 HD2 HIS A 13 0.251 14.196 -10.165 1.00 1.61 H new ATOM 0 HE1 HIS A 13 3.764 12.814 -12.121 1.00 1.93 H new ATOM 0 HE2 HIS A 13 2.890 14.355 -10.264 1.00 1.69 H new ATOM 203 N LEU A 14 -2.406 10.777 -9.831 1.00 0.28 N ATOM 204 CA LEU A 14 -2.645 10.549 -8.412 1.00 0.32 C ATOM 205 C LEU A 14 -2.848 9.077 -8.080 1.00 0.29 C ATOM 206 O LEU A 14 -2.881 8.746 -6.901 1.00 0.36 O ATOM 207 CB LEU A 14 -3.770 11.456 -7.868 1.00 0.57 C ATOM 208 CG LEU A 14 -5.202 10.880 -7.802 1.00 1.51 C ATOM 209 CD1 LEU A 14 -5.481 9.999 -6.578 1.00 2.49 C ATOM 210 CD2 LEU A 14 -6.201 12.038 -7.738 1.00 2.22 C ATOM 0 H LEU A 14 -3.216 11.145 -10.330 1.00 0.28 H new ATOM 0 HA LEU A 14 -1.736 10.839 -7.886 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -3.490 11.768 -6.862 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -3.800 12.355 -8.484 1.00 0.57 H new ATOM 0 HG LEU A 14 -5.305 10.260 -8.693 1.00 1.51 H new ATOM 0 HD11 LEU A 14 -6.509 9.639 -6.615 1.00 2.49 H new ATOM 0 HD12 LEU A 14 -4.799 9.149 -6.579 1.00 2.49 H new ATOM 0 HD13 LEU A 14 -5.333 10.582 -5.669 1.00 2.49 H new ATOM 0 HD21 LEU A 14 -7.215 11.641 -7.691 1.00 2.22 H new ATOM 0 HD22 LEU A 14 -6.005 12.639 -6.850 1.00 2.22 H new ATOM 0 HD23 LEU A 14 -6.095 12.659 -8.627 1.00 2.22 H new ATOM 235 N ARG A 16 -0.505 7.159 -8.348 1.00 0.39 N ATOM 236 CA ARG A 16 0.721 6.948 -7.594 1.00 0.48 C ATOM 237 C ARG A 16 0.634 7.428 -6.138 1.00 0.46 C ATOM 238 O ARG A 16 1.636 7.460 -5.437 1.00 0.76 O ATOM 239 CB ARG A 16 1.935 7.498 -8.356 1.00 0.75 C ATOM 240 CG ARG A 16 2.729 6.343 -8.977 1.00 0.91 C ATOM 241 CD ARG A 16 1.875 5.467 -9.906 1.00 1.08 C ATOM 242 NE ARG A 16 2.693 4.442 -10.563 1.00 1.58 N ATOM 243 CZ ARG A 16 2.335 3.778 -11.666 1.00 2.12 C ATOM 244 NH1 ARG A 16 1.072 3.834 -12.091 1.00 2.72 N ATOM 245 NH2 ARG A 16 3.234 3.069 -12.349 1.00 2.45 N ATOM 0 HA ARG A 16 0.864 5.871 -7.506 1.00 0.48 H new ATOM 0 HB2 ARG A 16 1.605 8.185 -9.136 1.00 0.75 H new ATOM 0 HB3 ARG A 16 2.573 8.067 -7.679 1.00 0.75 H new ATOM 0 HG2 ARG A 16 3.571 6.747 -9.539 1.00 0.91 H new ATOM 0 HG3 ARG A 16 3.144 5.724 -8.182 1.00 0.91 H new ATOM 0 HD2 ARG A 16 1.080 4.990 -9.332 1.00 1.08 H new ATOM 0 HD3 ARG A 16 1.394 6.091 -10.659 1.00 1.08 H new ATOM 0 HE ARG A 16 3.599 4.221 -10.149 1.00 1.58 H new ATOM 0 HH11 ARG A 16 0.384 4.382 -11.575 1.00 2.72 H new ATOM 0 HH12 ARG A 16 0.794 3.329 -12.932 1.00 2.72 H new ATOM 0 HH21 ARG A 16 4.202 3.031 -12.030 1.00 2.45 H new ATOM 0 HH22 ARG A 16 2.954 2.565 -13.190 1.00 2.45 H new ATOM 259 N GLU A 17 -0.574 7.722 -5.669 1.00 0.34 N ATOM 260 CA GLU A 17 -0.958 8.062 -4.317 1.00 0.42 C ATOM 261 C GLU A 17 -1.976 6.999 -3.874 1.00 0.38 C ATOM 262 O GLU A 17 -1.707 6.104 -3.081 1.00 0.41 O ATOM 263 CB GLU A 17 -1.483 9.504 -4.319 1.00 0.60 C ATOM 264 CG GLU A 17 -0.878 10.374 -3.218 1.00 0.68 C ATOM 265 CD GLU A 17 -1.375 9.947 -1.842 1.00 2.27 C ATOM 266 OE1 GLU A 17 -2.450 10.444 -1.441 1.00 2.80 O ATOM 267 OE2 GLU A 17 -0.684 9.106 -1.231 1.00 3.94 O ATOM 0 H GLU A 17 -1.382 7.727 -6.292 1.00 0.34 H new ATOM 0 HA GLU A 17 -0.139 8.048 -3.598 1.00 0.42 H new ATOM 0 HB2 GLU A 17 -1.272 9.958 -5.287 1.00 0.60 H new ATOM 0 HB3 GLU A 17 -2.567 9.488 -4.204 1.00 0.60 H new ATOM 0 HG2 GLU A 17 0.209 10.305 -3.252 1.00 0.68 H new ATOM 0 HG3 GLU A 17 -1.137 11.418 -3.393 1.00 0.68 H new ATOM 274 N VAL A 18 -3.137 6.963 -4.507 1.00 0.43 N ATOM 275 CA VAL A 18 -4.235 6.137 -3.997 1.00 0.57 C ATOM 276 C VAL A 18 -4.041 4.658 -4.335 1.00 0.54 C ATOM 277 O VAL A 18 -4.794 3.815 -3.855 1.00 0.67 O ATOM 278 CB VAL A 18 -5.598 6.661 -4.510 1.00 0.76 C ATOM 279 CG1 VAL A 18 -6.362 5.758 -5.496 1.00 0.87 C ATOM 280 CG2 VAL A 18 -6.536 6.883 -3.331 1.00 0.95 C ATOM 0 H VAL A 18 -3.348 7.483 -5.359 1.00 0.43 H new ATOM 0 HA VAL A 18 -4.229 6.215 -2.910 1.00 0.57 H new ATOM 0 HB VAL A 18 -5.329 7.568 -5.052 1.00 0.76 H new ATOM 0 HG11 VAL A 18 -7.299 6.238 -5.778 1.00 0.87 H new ATOM 0 HG12 VAL A 18 -5.755 5.596 -6.386 1.00 0.87 H new ATOM 0 HG13 VAL A 18 -6.574 4.800 -5.022 1.00 0.87 H new ATOM 0 HG21 VAL A 18 -7.495 7.252 -3.694 1.00 0.95 H new ATOM 0 HG22 VAL A 18 -6.686 5.941 -2.803 1.00 0.95 H new ATOM 0 HG23 VAL A 18 -6.099 7.615 -2.651 1.00 0.95 H new ATOM 290 N LEU A 19 -3.028 4.324 -5.134 1.00 0.45 N ATOM 291 CA LEU A 19 -2.660 2.970 -5.467 1.00 0.53 C ATOM 292 C LEU A 19 -1.254 2.676 -4.987 1.00 0.43 C ATOM 293 O LEU A 19 -1.046 1.617 -4.427 1.00 0.48 O ATOM 294 CB LEU A 19 -2.846 2.731 -6.964 1.00 0.67 C ATOM 295 CG LEU A 19 -2.938 1.239 -7.307 1.00 0.84 C ATOM 296 CD1 LEU A 19 -3.973 1.042 -8.417 1.00 1.07 C ATOM 297 CD2 LEU A 19 -1.591 0.691 -7.786 1.00 0.90 C ATOM 0 H LEU A 19 -2.428 5.020 -5.576 1.00 0.45 H new ATOM 0 HA LEU A 19 -3.317 2.269 -4.952 1.00 0.53 H new ATOM 0 HB2 LEU A 19 -3.752 3.236 -7.301 1.00 0.67 H new ATOM 0 HB3 LEU A 19 -2.012 3.176 -7.507 1.00 0.67 H new ATOM 0 HG LEU A 19 -3.230 0.701 -6.405 1.00 0.84 H new ATOM 0 HD11 LEU A 19 -4.043 -0.017 -8.665 1.00 1.07 H new ATOM 0 HD12 LEU A 19 -4.945 1.400 -8.076 1.00 1.07 H new ATOM 0 HD13 LEU A 19 -3.670 1.603 -9.301 1.00 1.07 H new ATOM 0 HD21 LEU A 19 -1.692 -0.369 -8.020 1.00 0.90 H new ATOM 0 HD22 LEU A 19 -1.275 1.232 -8.678 1.00 0.90 H new ATOM 0 HD23 LEU A 19 -0.846 0.819 -7.001 1.00 0.90 H new ATOM 309 N GLU A 20 -0.282 3.566 -5.158 1.00 0.37 N ATOM 310 CA GLU A 20 1.063 3.287 -4.686 1.00 0.43 C ATOM 311 C GLU A 20 1.110 3.408 -3.166 1.00 0.34 C ATOM 312 O GLU A 20 1.633 2.525 -2.498 1.00 0.39 O ATOM 313 CB GLU A 20 2.075 4.226 -5.349 1.00 0.55 C ATOM 314 CG GLU A 20 3.368 3.529 -5.792 1.00 1.03 C ATOM 315 CD GLU A 20 3.173 2.846 -7.155 1.00 3.09 C ATOM 316 OE1 GLU A 20 2.400 1.864 -7.190 1.00 4.53 O ATOM 317 OE2 GLU A 20 3.747 3.335 -8.161 1.00 3.87 O ATOM 0 H GLU A 20 -0.400 4.471 -5.613 1.00 0.37 H new ATOM 0 HA GLU A 20 1.333 2.267 -4.961 1.00 0.43 H new ATOM 0 HB2 GLU A 20 1.609 4.693 -6.217 1.00 0.55 H new ATOM 0 HB3 GLU A 20 2.325 5.026 -4.652 1.00 0.55 H new ATOM 0 HG2 GLU A 20 4.177 4.257 -5.856 1.00 1.03 H new ATOM 0 HG3 GLU A 20 3.663 2.790 -5.047 1.00 1.03 H new ATOM 324 N MET A 21 0.553 4.484 -2.606 1.00 0.30 N ATOM 325 CA MET A 21 0.521 4.698 -1.173 1.00 0.37 C ATOM 326 C MET A 21 -0.463 3.730 -0.550 1.00 0.28 C ATOM 327 O MET A 21 -0.151 3.144 0.472 1.00 0.26 O ATOM 328 CB MET A 21 0.145 6.142 -0.815 1.00 0.59 C ATOM 329 CG MET A 21 1.272 6.831 -0.048 1.00 1.04 C ATOM 330 SD MET A 21 2.810 6.993 -1.002 1.00 3.37 S ATOM 331 CE MET A 21 2.141 7.683 -2.543 1.00 3.64 C ATOM 0 H MET A 21 0.112 5.230 -3.144 1.00 0.30 H new ATOM 0 HA MET A 21 1.522 4.521 -0.778 1.00 0.37 H new ATOM 0 HB2 MET A 21 -0.073 6.700 -1.725 1.00 0.59 H new ATOM 0 HB3 MET A 21 -0.764 6.146 -0.213 1.00 0.59 H new ATOM 0 HG2 MET A 21 0.938 7.822 0.258 1.00 1.04 H new ATOM 0 HG3 MET A 21 1.477 6.268 0.863 1.00 1.04 H new ATOM 0 HE1 MET A 21 2.960 8.045 -3.165 1.00 3.64 H new ATOM 0 HE2 MET A 21 1.592 6.909 -3.080 1.00 3.64 H new ATOM 0 HE3 MET A 21 1.470 8.510 -2.310 1.00 3.64 H new ATOM 341 N ALA A 22 -1.647 3.532 -1.133 1.00 0.31 N ATOM 342 CA ALA A 22 -2.568 2.552 -0.560 1.00 0.42 C ATOM 343 C ALA A 22 -1.959 1.146 -0.585 1.00 0.37 C ATOM 344 O ALA A 22 -2.026 0.414 0.402 1.00 0.39 O ATOM 345 CB ALA A 22 -3.907 2.563 -1.292 1.00 0.59 C ATOM 0 H ALA A 22 -1.980 4.015 -1.967 1.00 0.31 H new ATOM 0 HA ALA A 22 -2.743 2.833 0.479 1.00 0.42 H new ATOM 0 HB1 ALA A 22 -4.572 1.824 -0.845 1.00 0.59 H new ATOM 0 HB2 ALA A 22 -4.357 3.552 -1.212 1.00 0.59 H new ATOM 0 HB3 ALA A 22 -3.749 2.320 -2.343 1.00 0.59 H new ATOM 351 N ARG A 23 -1.379 0.740 -1.720 1.00 0.38 N ATOM 352 CA ARG A 23 -0.801 -0.596 -1.836 1.00 0.47 C ATOM 353 C ARG A 23 0.335 -0.746 -0.848 1.00 0.42 C ATOM 354 O ARG A 23 0.442 -1.794 -0.235 1.00 0.57 O ATOM 355 CB ARG A 23 -0.263 -0.914 -3.236 1.00 0.54 C ATOM 356 CG ARG A 23 -1.350 -1.122 -4.299 1.00 2.18 C ATOM 357 CD ARG A 23 -1.769 -2.584 -4.455 1.00 2.64 C ATOM 358 NE ARG A 23 -2.485 -2.761 -5.728 1.00 3.68 N ATOM 359 CZ ARG A 23 -2.424 -3.840 -6.520 1.00 4.14 C ATOM 360 NH1 ARG A 23 -1.829 -4.955 -6.095 1.00 4.12 N ATOM 361 NH2 ARG A 23 -2.954 -3.798 -7.743 1.00 5.37 N ATOM 0 H ARG A 23 -1.299 1.313 -2.560 1.00 0.38 H new ATOM 0 HA ARG A 23 -1.612 -1.295 -1.629 1.00 0.47 H new ATOM 0 HB2 ARG A 23 0.389 -0.101 -3.555 1.00 0.54 H new ATOM 0 HB3 ARG A 23 0.351 -1.813 -3.181 1.00 0.54 H new ATOM 0 HG2 ARG A 23 -2.224 -0.526 -4.036 1.00 2.18 H new ATOM 0 HG3 ARG A 23 -0.987 -0.751 -5.257 1.00 2.18 H new ATOM 0 HD2 ARG A 23 -0.891 -3.229 -4.428 1.00 2.64 H new ATOM 0 HD3 ARG A 23 -2.408 -2.880 -3.623 1.00 2.64 H new ATOM 0 HE ARG A 23 -3.082 -1.993 -6.035 1.00 3.68 H new ATOM 0 HH11 ARG A 23 -1.417 -4.990 -5.162 1.00 4.12 H new ATOM 0 HH12 ARG A 23 -1.786 -5.773 -6.702 1.00 4.12 H new ATOM 0 HH21 ARG A 23 -3.405 -2.945 -8.074 1.00 5.37 H new ATOM 0 HH22 ARG A 23 -2.908 -4.619 -8.347 1.00 5.37 H new ATOM 375 N ALA A 24 1.195 0.262 -0.735 1.00 0.33 N ATOM 376 CA ALA A 24 2.372 0.253 0.109 1.00 0.40 C ATOM 377 C ALA A 24 1.966 0.157 1.566 1.00 0.28 C ATOM 378 O ALA A 24 2.498 -0.676 2.273 1.00 0.29 O ATOM 379 CB ALA A 24 3.214 1.508 -0.114 1.00 0.55 C ATOM 0 H ALA A 24 1.082 1.136 -1.249 1.00 0.33 H new ATOM 0 HA ALA A 24 2.974 -0.616 -0.156 1.00 0.40 H new ATOM 0 HB1 ALA A 24 4.092 1.477 0.532 1.00 0.55 H new ATOM 0 HB2 ALA A 24 3.531 1.553 -1.156 1.00 0.55 H new ATOM 0 HB3 ALA A 24 2.621 2.391 0.123 1.00 0.55 H new ATOM 385 N GLU A 25 1.030 0.988 2.013 1.00 0.27 N ATOM 386 CA GLU A 25 0.539 1.032 3.382 1.00 0.40 C ATOM 387 C GLU A 25 -0.065 -0.320 3.740 1.00 0.38 C ATOM 388 O GLU A 25 0.081 -0.800 4.855 1.00 0.46 O ATOM 389 CB GLU A 25 -0.499 2.152 3.532 1.00 0.56 C ATOM 390 CG GLU A 25 -0.771 2.515 4.996 1.00 0.99 C ATOM 391 CD GLU A 25 0.342 3.402 5.560 1.00 2.88 C ATOM 392 OE1 GLU A 25 1.459 2.868 5.747 1.00 4.16 O ATOM 393 OE2 GLU A 25 0.067 4.601 5.778 1.00 3.79 O ATOM 0 H GLU A 25 0.577 1.673 1.408 1.00 0.27 H new ATOM 0 HA GLU A 25 1.363 1.242 4.063 1.00 0.40 H new ATOM 0 HB2 GLU A 25 -0.151 3.038 3.001 1.00 0.56 H new ATOM 0 HB3 GLU A 25 -1.431 1.843 3.059 1.00 0.56 H new ATOM 0 HG2 GLU A 25 -1.727 3.032 5.074 1.00 0.99 H new ATOM 0 HG3 GLU A 25 -0.852 1.605 5.591 1.00 0.99 H new ATOM 400 N GLN A 26 -0.726 -0.971 2.786 1.00 0.38 N ATOM 401 CA GLN A 26 -1.236 -2.310 2.983 1.00 0.55 C ATOM 402 C GLN A 26 -0.093 -3.313 3.030 1.00 0.45 C ATOM 403 O GLN A 26 -0.081 -4.189 3.886 1.00 0.49 O ATOM 404 CB GLN A 26 -2.284 -2.653 1.920 1.00 0.77 C ATOM 405 CG GLN A 26 -2.729 -4.120 2.027 1.00 1.05 C ATOM 406 CD GLN A 26 -4.101 -4.373 1.409 1.00 2.07 C ATOM 407 OE1 GLN A 26 -4.944 -5.033 2.000 1.00 3.25 O ATOM 408 NE2 GLN A 26 -4.358 -3.865 0.210 1.00 2.99 N ATOM 0 H GLN A 26 -0.918 -0.582 1.863 1.00 0.38 H new ATOM 0 HA GLN A 26 -1.742 -2.361 3.947 1.00 0.55 H new ATOM 0 HB2 GLN A 26 -3.149 -1.999 2.035 1.00 0.77 H new ATOM 0 HB3 GLN A 26 -1.873 -2.467 0.928 1.00 0.77 H new ATOM 0 HG2 GLN A 26 -1.992 -4.754 1.534 1.00 1.05 H new ATOM 0 HG3 GLN A 26 -2.750 -4.412 3.077 1.00 1.05 H new ATOM 0 HE21 GLN A 26 -3.648 -3.316 -0.274 1.00 2.99 H new ATOM 0 HE22 GLN A 26 -5.266 -4.024 -0.227 1.00 2.99 H new ATOM 417 N LEU A 27 0.886 -3.205 2.137 1.00 0.40 N ATOM 418 CA LEU A 27 2.006 -4.125 2.120 1.00 0.47 C ATOM 419 C LEU A 27 2.898 -3.879 3.328 1.00 0.31 C ATOM 420 O LEU A 27 3.654 -4.761 3.696 1.00 0.39 O ATOM 421 CB LEU A 27 2.789 -3.969 0.806 1.00 0.71 C ATOM 422 CG LEU A 27 2.455 -5.091 -0.196 1.00 1.11 C ATOM 423 CD1 LEU A 27 2.131 -4.529 -1.582 1.00 1.00 C ATOM 424 CD2 LEU A 27 3.631 -6.063 -0.314 1.00 1.59 C ATOM 0 H LEU A 27 0.921 -2.485 1.415 1.00 0.40 H new ATOM 0 HA LEU A 27 1.638 -5.149 2.176 1.00 0.47 H new ATOM 0 HB2 LEU A 27 2.559 -3.002 0.359 1.00 0.71 H new ATOM 0 HB3 LEU A 27 3.858 -3.977 1.017 1.00 0.71 H new ATOM 0 HG LEU A 27 1.576 -5.614 0.182 1.00 1.11 H new ATOM 0 HD11 LEU A 27 1.900 -5.349 -2.262 1.00 1.00 H new ATOM 0 HD12 LEU A 27 1.271 -3.862 -1.513 1.00 1.00 H new ATOM 0 HD13 LEU A 27 2.990 -3.975 -1.960 1.00 1.00 H new ATOM 0 HD21 LEU A 27 3.382 -6.851 -1.025 1.00 1.59 H new ATOM 0 HD22 LEU A 27 4.513 -5.526 -0.662 1.00 1.59 H new ATOM 0 HD23 LEU A 27 3.836 -6.506 0.661 1.00 1.59 H new ATOM 436 N ALA A 28 2.818 -2.706 3.951 1.00 0.23 N ATOM 437 CA ALA A 28 3.678 -2.292 5.040 1.00 0.34 C ATOM 438 C ALA A 28 3.055 -2.776 6.334 1.00 0.31 C ATOM 439 O ALA A 28 3.702 -3.456 7.122 1.00 0.36 O ATOM 440 CB ALA A 28 3.844 -0.769 5.041 1.00 0.48 C ATOM 0 H ALA A 28 2.128 -1.999 3.698 1.00 0.23 H new ATOM 0 HA ALA A 28 4.673 -2.723 4.926 1.00 0.34 H new ATOM 0 HB1 ALA A 28 4.493 -0.474 5.866 1.00 0.48 H new ATOM 0 HB2 ALA A 28 4.288 -0.451 4.098 1.00 0.48 H new ATOM 0 HB3 ALA A 28 2.869 -0.297 5.160 1.00 0.48 H new ATOM 446 N GLN A 29 1.773 -2.483 6.539 1.00 0.36 N ATOM 447 CA GLN A 29 1.036 -2.983 7.681 1.00 0.52 C ATOM 448 C GLN A 29 1.003 -4.508 7.648 1.00 0.42 C ATOM 449 O GLN A 29 1.137 -5.147 8.683 1.00 0.46 O ATOM 450 CB GLN A 29 -0.368 -2.369 7.725 1.00 0.79 C ATOM 451 CG GLN A 29 -1.152 -2.903 8.932 1.00 1.01 C ATOM 452 CD GLN A 29 -2.374 -2.048 9.258 1.00 1.84 C ATOM 453 OE1 GLN A 29 -2.271 -0.844 9.445 1.00 3.09 O ATOM 454 NE2 GLN A 29 -3.552 -2.651 9.369 1.00 2.13 N ATOM 0 H GLN A 29 1.223 -1.893 5.915 1.00 0.36 H new ATOM 0 HA GLN A 29 1.540 -2.685 8.600 1.00 0.52 H new ATOM 0 HB2 GLN A 29 -0.295 -1.283 7.783 1.00 0.79 H new ATOM 0 HB3 GLN A 29 -0.903 -2.603 6.804 1.00 0.79 H new ATOM 0 HG2 GLN A 29 -1.471 -3.926 8.731 1.00 1.01 H new ATOM 0 HG3 GLN A 29 -0.495 -2.939 9.801 1.00 1.01 H new ATOM 0 HE21 GLN A 29 -3.627 -3.656 9.211 1.00 2.13 H new ATOM 0 HE22 GLN A 29 -4.381 -2.109 9.612 1.00 2.13 H new ATOM 463 N GLN A 30 0.868 -5.110 6.468 1.00 0.41 N ATOM 464 CA GLN A 30 0.757 -6.550 6.317 1.00 0.52 C ATOM 465 C GLN A 30 2.129 -7.179 6.094 1.00 0.45 C ATOM 466 O GLN A 30 2.243 -8.393 5.999 1.00 0.66 O ATOM 467 CB GLN A 30 -0.204 -6.873 5.168 1.00 0.83 C ATOM 468 CG GLN A 30 -0.906 -8.229 5.315 1.00 1.15 C ATOM 469 CD GLN A 30 -2.031 -8.192 6.350 1.00 2.83 C ATOM 470 OE1 GLN A 30 -1.878 -7.660 7.442 1.00 4.24 O ATOM 471 NE2 GLN A 30 -3.189 -8.757 6.030 1.00 3.44 N ATOM 0 H GLN A 30 0.833 -4.602 5.584 1.00 0.41 H new ATOM 0 HA GLN A 30 0.353 -6.977 7.235 1.00 0.52 H new ATOM 0 HB2 GLN A 30 -0.958 -6.088 5.105 1.00 0.83 H new ATOM 0 HB3 GLN A 30 0.349 -6.860 4.229 1.00 0.83 H new ATOM 0 HG2 GLN A 30 -1.313 -8.531 4.350 1.00 1.15 H new ATOM 0 HG3 GLN A 30 -0.175 -8.984 5.603 1.00 1.15 H new ATOM 0 HE21 GLN A 30 -3.307 -9.198 5.118 1.00 3.44 H new ATOM 0 HE22 GLN A 30 -3.961 -8.750 6.696 1.00 3.44 H new ATOM 480 N ALA A 31 3.184 -6.371 6.051 1.00 0.35 N ATOM 481 CA ALA A 31 4.548 -6.845 6.146 1.00 0.47 C ATOM 482 C ALA A 31 4.927 -6.938 7.608 1.00 0.39 C ATOM 483 O ALA A 31 5.477 -7.941 8.024 1.00 0.45 O ATOM 484 CB ALA A 31 5.528 -5.905 5.444 1.00 0.59 C ATOM 0 H ALA A 31 3.108 -5.359 5.948 1.00 0.35 H new ATOM 0 HA ALA A 31 4.604 -7.818 5.658 1.00 0.47 H new ATOM 0 HB1 ALA A 31 6.540 -6.298 5.539 1.00 0.59 H new ATOM 0 HB2 ALA A 31 5.266 -5.828 4.389 1.00 0.59 H new ATOM 0 HB3 ALA A 31 5.477 -4.918 5.903 1.00 0.59 H new ATOM 490 N HIS A 32 4.692 -5.886 8.387 1.00 0.34 N ATOM 491 CA HIS A 32 5.221 -5.749 9.725 1.00 0.47 C ATOM 492 C HIS A 32 4.313 -6.481 10.685 1.00 0.39 C ATOM 493 O HIS A 32 4.801 -7.186 11.554 1.00 0.47 O ATOM 494 CB HIS A 32 5.350 -4.272 10.121 1.00 0.67 C ATOM 495 CG HIS A 32 6.677 -3.957 10.770 1.00 0.95 C ATOM 496 ND1 HIS A 32 7.368 -2.771 10.655 1.00 1.59 N ATOM 497 CD2 HIS A 32 7.427 -4.801 11.547 1.00 1.02 C ATOM 498 CE1 HIS A 32 8.516 -2.906 11.343 1.00 1.64 C ATOM 499 NE2 HIS A 32 8.601 -4.127 11.893 1.00 1.27 N ATOM 0 H HIS A 32 4.118 -5.096 8.094 1.00 0.34 H new ATOM 0 HA HIS A 32 6.220 -6.183 9.761 1.00 0.47 H new ATOM 0 HB2 HIS A 32 5.227 -3.650 9.234 1.00 0.67 H new ATOM 0 HB3 HIS A 32 4.544 -4.012 10.807 1.00 0.67 H new ATOM 0 HD2 HIS A 32 7.159 -5.806 11.839 1.00 1.02 H new ATOM 0 HE1 HIS A 32 9.267 -2.136 11.440 1.00 1.64 H new ATOM 0 HE2 HIS A 32 9.371 -4.491 12.454 1.00 1.27 H new ATOM 507 N SER A 33 2.998 -6.335 10.520 1.00 0.40 N ATOM 508 CA SER A 33 2.038 -7.087 11.315 1.00 0.58 C ATOM 509 C SER A 33 2.229 -8.568 11.024 1.00 0.47 C ATOM 510 O SER A 33 2.382 -9.373 11.943 1.00 0.47 O ATOM 511 CB SER A 33 0.599 -6.624 11.050 1.00 0.88 C ATOM 512 OG SER A 33 -0.273 -7.123 12.045 1.00 1.23 O ATOM 0 H SER A 33 2.577 -5.701 9.841 1.00 0.40 H new ATOM 0 HA SER A 33 2.216 -6.906 12.375 1.00 0.58 H new ATOM 0 HB2 SER A 33 0.558 -5.535 11.035 1.00 0.88 H new ATOM 0 HB3 SER A 33 0.275 -6.969 10.068 1.00 0.88 H new ATOM 0 HG SER A 33 -1.186 -6.818 11.863 1.00 1.23 H new ATOM 518 N ASN A 34 2.270 -8.928 9.739 1.00 0.50 N ATOM 519 CA ASN A 34 2.460 -10.327 9.380 1.00 0.62 C ATOM 520 C ASN A 34 3.786 -10.843 9.914 1.00 0.51 C ATOM 521 O ASN A 34 3.834 -11.916 10.489 1.00 0.65 O ATOM 522 CB ASN A 34 2.384 -10.563 7.876 1.00 0.80 C ATOM 523 CG ASN A 34 2.450 -12.054 7.582 1.00 1.04 C ATOM 524 OD1 ASN A 34 1.562 -12.801 7.969 1.00 1.48 O ATOM 525 ND2 ASN A 34 3.495 -12.517 6.909 1.00 1.43 N ATOM 0 H ASN A 34 2.177 -8.286 8.952 1.00 0.50 H new ATOM 0 HA ASN A 34 1.640 -10.879 9.840 1.00 0.62 H new ATOM 0 HB2 ASN A 34 1.458 -10.146 7.480 1.00 0.80 H new ATOM 0 HB3 ASN A 34 3.205 -10.048 7.376 1.00 0.80 H new ATOM 0 HD21 ASN A 34 3.569 -13.514 6.705 1.00 1.43 H new ATOM 0 HD22 ASN A 34 4.224 -11.876 6.596 1.00 1.43 H new ATOM 532 N ARG A 35 4.863 -10.079 9.750 1.00 0.42 N ATOM 533 CA ARG A 35 6.179 -10.410 10.255 1.00 0.53 C ATOM 534 C ARG A 35 6.177 -10.429 11.760 1.00 0.43 C ATOM 535 O ARG A 35 7.026 -11.090 12.316 1.00 0.48 O ATOM 536 CB ARG A 35 7.273 -9.442 9.792 1.00 0.70 C ATOM 537 CG ARG A 35 7.749 -9.738 8.365 1.00 2.13 C ATOM 538 CD ARG A 35 8.628 -8.588 7.865 1.00 2.78 C ATOM 539 NE ARG A 35 9.834 -8.433 8.694 1.00 2.59 N ATOM 540 CZ ARG A 35 10.631 -7.357 8.720 1.00 2.89 C ATOM 541 NH1 ARG A 35 10.377 -6.316 7.925 1.00 3.56 N ATOM 542 NH2 ARG A 35 11.682 -7.324 9.540 1.00 3.37 N ATOM 0 H ARG A 35 4.837 -9.191 9.248 1.00 0.42 H new ATOM 0 HA ARG A 35 6.407 -11.396 9.849 1.00 0.53 H new ATOM 0 HB2 ARG A 35 6.896 -8.421 9.842 1.00 0.70 H new ATOM 0 HB3 ARG A 35 8.121 -9.502 10.475 1.00 0.70 H new ATOM 0 HG2 ARG A 35 8.310 -10.672 8.345 1.00 2.13 H new ATOM 0 HG3 ARG A 35 6.891 -9.867 7.705 1.00 2.13 H new ATOM 0 HD2 ARG A 35 8.917 -8.773 6.830 1.00 2.78 H new ATOM 0 HD3 ARG A 35 8.056 -7.660 7.875 1.00 2.78 H new ATOM 0 HE ARG A 35 10.085 -9.213 9.302 1.00 2.59 H new ATOM 0 HH11 ARG A 35 9.574 -6.339 7.296 1.00 3.56 H new ATOM 0 HH12 ARG A 35 10.985 -5.498 7.946 1.00 3.56 H new ATOM 0 HH21 ARG A 35 11.880 -8.119 10.148 1.00 3.37 H new ATOM 0 HH22 ARG A 35 12.288 -6.504 9.559 1.00 3.37 H new ATOM 556 N LYS A 36 5.292 -9.724 12.455 1.00 0.37 N ATOM 557 CA LYS A 36 5.312 -9.803 13.900 1.00 0.44 C ATOM 558 C LYS A 36 4.842 -11.189 14.315 1.00 0.35 C ATOM 559 O LYS A 36 5.499 -11.870 15.090 1.00 0.55 O ATOM 560 CB LYS A 36 4.510 -8.694 14.565 1.00 0.54 C ATOM 561 CG LYS A 36 5.218 -8.329 15.876 1.00 0.74 C ATOM 562 CD LYS A 36 4.258 -7.766 16.920 1.00 1.40 C ATOM 563 CE LYS A 36 5.064 -7.542 18.205 1.00 2.04 C ATOM 564 NZ LYS A 36 4.216 -7.579 19.415 1.00 2.94 N ATOM 0 H LYS A 36 4.579 -9.114 12.055 1.00 0.37 H new ATOM 0 HA LYS A 36 6.334 -9.649 14.247 1.00 0.44 H new ATOM 0 HB2 LYS A 36 4.444 -7.825 13.911 1.00 0.54 H new ATOM 0 HB3 LYS A 36 3.490 -9.024 14.760 1.00 0.54 H new ATOM 0 HG2 LYS A 36 5.709 -9.215 16.279 1.00 0.74 H new ATOM 0 HG3 LYS A 36 5.999 -7.596 15.672 1.00 0.74 H new ATOM 0 HD2 LYS A 36 3.819 -6.830 16.574 1.00 1.40 H new ATOM 0 HD3 LYS A 36 3.435 -8.458 17.098 1.00 1.40 H new ATOM 0 HE2 LYS A 36 5.838 -8.306 18.283 1.00 2.04 H new ATOM 0 HE3 LYS A 36 5.571 -6.579 18.149 1.00 2.04 H new ATOM 0 HZ1 LYS A 36 4.806 -7.423 20.257 1.00 2.94 H new ATOM 0 HZ2 LYS A 36 3.493 -6.834 19.355 1.00 2.94 H new ATOM 0 HZ3 LYS A 36 3.751 -8.507 19.485 1.00 2.94 H new ATOM 578 N LEU A 37 3.694 -11.613 13.790 1.00 0.25 N ATOM 579 CA LEU A 37 3.116 -12.906 14.146 1.00 0.39 C ATOM 580 C LEU A 37 3.929 -14.061 13.572 1.00 0.22 C ATOM 581 O LEU A 37 4.065 -15.103 14.201 1.00 0.29 O ATOM 582 CB LEU A 37 1.659 -12.991 13.665 1.00 0.75 C ATOM 583 CG LEU A 37 0.695 -12.289 14.638 1.00 1.93 C ATOM 584 CD1 LEU A 37 -0.020 -11.116 13.964 1.00 2.65 C ATOM 585 CD2 LEU A 37 -0.346 -13.285 15.154 1.00 2.54 C ATOM 0 H LEU A 37 3.146 -11.079 13.116 1.00 0.25 H new ATOM 0 HA LEU A 37 3.138 -12.990 15.232 1.00 0.39 H new ATOM 0 HB2 LEU A 37 1.575 -12.536 12.678 1.00 0.75 H new ATOM 0 HB3 LEU A 37 1.371 -14.037 13.559 1.00 0.75 H new ATOM 0 HG LEU A 37 1.285 -11.904 15.470 1.00 1.93 H new ATOM 0 HD11 LEU A 37 -0.693 -10.642 14.678 1.00 2.65 H new ATOM 0 HD12 LEU A 37 0.717 -10.389 13.622 1.00 2.65 H new ATOM 0 HD13 LEU A 37 -0.593 -11.481 13.112 1.00 2.65 H new ATOM 0 HD21 LEU A 37 -1.024 -12.779 15.842 1.00 2.54 H new ATOM 0 HD22 LEU A 37 -0.914 -13.686 14.314 1.00 2.54 H new ATOM 0 HD23 LEU A 37 0.157 -14.100 15.674 1.00 2.54 H new ATOM 597 N MET A 38 4.463 -13.888 12.373 1.00 0.25 N ATOM 598 CA MET A 38 5.247 -14.888 11.672 1.00 0.48 C ATOM 599 C MET A 38 6.570 -15.028 12.386 1.00 0.57 C ATOM 600 O MET A 38 7.043 -16.135 12.611 1.00 0.67 O ATOM 601 CB MET A 38 5.466 -14.406 10.243 1.00 0.65 C ATOM 602 CG MET A 38 6.333 -15.331 9.383 1.00 0.92 C ATOM 603 SD MET A 38 7.616 -14.434 8.462 1.00 1.90 S ATOM 604 CE MET A 38 8.520 -15.835 7.757 1.00 2.22 C ATOM 0 H MET A 38 4.358 -13.021 11.846 1.00 0.25 H new ATOM 0 HA MET A 38 4.740 -15.853 11.653 1.00 0.48 H new ATOM 0 HB2 MET A 38 4.496 -14.288 9.761 1.00 0.65 H new ATOM 0 HB3 MET A 38 5.929 -13.420 10.273 1.00 0.65 H new ATOM 0 HG2 MET A 38 6.805 -16.077 10.022 1.00 0.92 H new ATOM 0 HG3 MET A 38 5.697 -15.869 8.681 1.00 0.92 H new ATOM 0 HE1 MET A 38 9.351 -15.466 7.155 1.00 2.22 H new ATOM 0 HE2 MET A 38 8.905 -16.462 8.562 1.00 2.22 H new ATOM 0 HE3 MET A 38 7.849 -16.422 7.129 1.00 2.22 H new ATOM 614 N GLU A 39 7.170 -13.893 12.742 1.00 0.63 N ATOM 615 CA GLU A 39 8.430 -13.950 13.476 1.00 0.90 C ATOM 616 C GLU A 39 8.206 -14.592 14.844 1.00 0.81 C ATOM 617 O GLU A 39 9.103 -15.250 15.365 1.00 0.98 O ATOM 618 CB GLU A 39 9.067 -12.562 13.543 1.00 1.20 C ATOM 619 CG GLU A 39 10.490 -12.529 14.123 1.00 1.82 C ATOM 620 CD GLU A 39 10.571 -12.297 15.637 1.00 2.20 C ATOM 621 OE1 GLU A 39 9.561 -11.851 16.228 1.00 2.63 O ATOM 622 OE2 GLU A 39 11.684 -12.499 16.173 1.00 3.40 O ATOM 0 H GLU A 39 6.819 -12.956 12.543 1.00 0.63 H new ATOM 0 HA GLU A 39 9.144 -14.584 12.951 1.00 0.90 H new ATOM 0 HB2 GLU A 39 9.090 -12.140 12.538 1.00 1.20 H new ATOM 0 HB3 GLU A 39 8.430 -11.915 14.146 1.00 1.20 H new ATOM 0 HG2 GLU A 39 10.983 -13.473 13.889 1.00 1.82 H new ATOM 0 HG3 GLU A 39 11.052 -11.742 13.620 1.00 1.82 H new ATOM 629 N ILE A 40 6.997 -14.462 15.404 1.00 0.65 N ATOM 630 CA ILE A 40 6.719 -15.063 16.705 1.00 0.76 C ATOM 631 C ILE A 40 6.588 -16.579 16.574 1.00 0.58 C ATOM 632 O ILE A 40 7.125 -17.328 17.388 1.00 0.67 O ATOM 633 CB ILE A 40 5.509 -14.396 17.395 1.00 0.98 C ATOM 634 CG1 ILE A 40 5.944 -13.844 18.762 1.00 1.32 C ATOM 635 CG2 ILE A 40 4.240 -15.248 17.562 1.00 1.05 C ATOM 636 CD1 ILE A 40 6.449 -14.925 19.730 1.00 1.40 C ATOM 0 H ILE A 40 6.215 -13.958 14.985 1.00 0.65 H new ATOM 0 HA ILE A 40 7.565 -14.877 17.366 1.00 0.76 H new ATOM 0 HB ILE A 40 5.206 -13.610 16.704 1.00 0.98 H new ATOM 0 HG12 ILE A 40 6.732 -13.106 18.612 1.00 1.32 H new ATOM 0 HG13 ILE A 40 5.102 -13.324 19.219 1.00 1.32 H new ATOM 0 HG21 ILE A 40 3.470 -14.659 18.060 1.00 1.05 H new ATOM 0 HG22 ILE A 40 3.880 -15.561 16.582 1.00 1.05 H new ATOM 0 HG23 ILE A 40 4.469 -16.128 18.163 1.00 1.05 H new ATOM 0 HD11 ILE A 40 6.738 -14.462 20.673 1.00 1.40 H new ATOM 0 HD12 ILE A 40 5.656 -15.651 19.910 1.00 1.40 H new ATOM 0 HD13 ILE A 40 7.311 -15.430 19.294 1.00 1.40 H new ATOM 648 N ILE A 41 5.866 -17.042 15.554 1.00 0.47 N ATOM 649 CA ILE A 41 5.745 -18.464 15.246 1.00 0.56 C ATOM 650 C ILE A 41 6.967 -18.851 14.402 1.00 0.61 C ATOM 651 O ILE A 41 6.863 -19.261 13.250 1.00 0.88 O ATOM 652 CB ILE A 41 4.373 -18.752 14.593 1.00 0.76 C ATOM 653 CG1 ILE A 41 3.243 -18.454 15.600 1.00 2.45 C ATOM 654 CG2 ILE A 41 4.200 -20.221 14.164 1.00 1.98 C ATOM 655 CD1 ILE A 41 1.947 -18.020 14.907 1.00 3.22 C ATOM 0 H ILE A 41 5.347 -16.438 14.917 1.00 0.47 H new ATOM 0 HA ILE A 41 5.754 -19.091 16.137 1.00 0.56 H new ATOM 0 HB ILE A 41 4.326 -18.115 13.710 1.00 0.76 H new ATOM 0 HG12 ILE A 41 3.051 -19.343 16.201 1.00 2.45 H new ATOM 0 HG13 ILE A 41 3.567 -17.670 16.285 1.00 2.45 H new ATOM 0 HG21 ILE A 41 3.217 -20.355 13.713 1.00 1.98 H new ATOM 0 HG22 ILE A 41 4.970 -20.481 13.438 1.00 1.98 H new ATOM 0 HG23 ILE A 41 4.291 -20.868 15.037 1.00 1.98 H new ATOM 0 HD11 ILE A 41 1.182 -17.822 15.658 1.00 3.22 H new ATOM 0 HD12 ILE A 41 2.130 -17.115 14.327 1.00 3.22 H new ATOM 0 HD13 ILE A 41 1.606 -18.814 14.243 1.00 3.22 H new