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 -166:sc= -1.08 (180deg=-1.43) USER MOD Single : A 26 GLN : amide:sc= -0.523 K(o=-0.52,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 30 GLN : amide:sc=-0.00917 X(o=-0.0092,f=-0.097) USER MOD Single : A 32 HIS : no HE2:sc= 0.169 K(o=0.17,f=-2.2!) 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) 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 -2.153 10.317 -12.608 1.00 0.43 N ATOM 187 CA HIS A 13 -1.108 10.881 -11.769 1.00 0.39 C ATOM 188 C HIS A 13 -1.315 10.470 -10.311 1.00 0.33 C ATOM 189 O HIS A 13 -0.413 9.925 -9.677 1.00 0.35 O ATOM 190 CB HIS A 13 -1.035 12.404 -11.944 1.00 0.45 C ATOM 191 CG HIS A 13 0.382 12.915 -11.866 1.00 0.77 C ATOM 192 ND1 HIS A 13 1.096 13.461 -12.912 1.00 1.87 N ATOM 193 CD2 HIS A 13 1.214 12.858 -10.780 1.00 1.59 C ATOM 194 CE1 HIS A 13 2.331 13.734 -12.457 1.00 1.88 C ATOM 195 NE2 HIS A 13 2.450 13.384 -11.166 1.00 1.66 N ATOM 0 HA HIS A 13 -0.144 10.480 -12.083 1.00 0.39 H new ATOM 0 HB2 HIS A 13 -1.467 12.679 -12.906 1.00 0.45 H new ATOM 0 HB3 HIS A 13 -1.637 12.887 -11.174 1.00 0.45 H new ATOM 0 HD2 HIS A 13 0.961 12.476 -9.802 1.00 1.59 H new ATOM 0 HE1 HIS A 13 3.120 14.175 -13.049 1.00 1.88 H new ATOM 0 HE2 HIS A 13 3.280 13.483 -10.581 1.00 1.66 H new ATOM 203 N LEU A 14 -2.512 10.711 -9.772 1.00 0.31 N ATOM 204 CA LEU A 14 -2.817 10.472 -8.365 1.00 0.29 C ATOM 205 C LEU A 14 -2.909 8.989 -8.033 1.00 0.30 C ATOM 206 O LEU A 14 -3.042 8.650 -6.864 1.00 0.31 O ATOM 207 CB LEU A 14 -4.062 11.258 -7.909 1.00 0.42 C ATOM 208 CG LEU A 14 -5.425 10.555 -8.089 1.00 1.69 C ATOM 209 CD1 LEU A 14 -5.843 9.674 -6.904 1.00 2.58 C ATOM 210 CD2 LEU A 14 -6.516 11.615 -8.274 1.00 2.53 C ATOM 0 H LEU A 14 -3.300 11.080 -10.305 1.00 0.31 H new ATOM 0 HA LEU A 14 -1.975 10.856 -7.790 1.00 0.29 H new ATOM 0 HB2 LEU A 14 -3.942 11.505 -6.854 1.00 0.42 H new ATOM 0 HB3 LEU A 14 -4.089 12.201 -8.456 1.00 0.42 H new ATOM 0 HG LEU A 14 -5.310 9.907 -8.958 1.00 1.69 H new ATOM 0 HD11 LEU A 14 -6.811 9.218 -7.113 1.00 2.58 H new ATOM 0 HD12 LEU A 14 -5.099 8.892 -6.752 1.00 2.58 H new ATOM 0 HD13 LEU A 14 -5.916 10.285 -6.004 1.00 2.58 H new ATOM 0 HD21 LEU A 14 -7.481 11.125 -8.402 1.00 2.53 H new ATOM 0 HD22 LEU A 14 -6.550 12.260 -7.396 1.00 2.53 H new ATOM 0 HD23 LEU A 14 -6.294 12.215 -9.156 1.00 2.53 H new ATOM 235 N ARG A 16 -0.347 7.326 -8.058 1.00 0.31 N ATOM 236 CA ARG A 16 0.821 7.226 -7.188 1.00 0.32 C ATOM 237 C ARG A 16 0.528 7.637 -5.741 1.00 0.32 C ATOM 238 O ARG A 16 1.418 7.682 -4.902 1.00 0.58 O ATOM 239 CB ARG A 16 2.026 7.974 -7.776 1.00 0.41 C ATOM 240 CG ARG A 16 2.849 7.037 -8.664 1.00 0.59 C ATOM 241 CD ARG A 16 2.046 6.496 -9.847 1.00 0.60 C ATOM 242 NE ARG A 16 2.878 5.609 -10.667 1.00 0.90 N ATOM 243 CZ ARG A 16 2.749 5.427 -11.987 1.00 1.43 C ATOM 244 NH1 ARG A 16 1.761 6.022 -12.662 1.00 2.27 N ATOM 245 NH2 ARG A 16 3.617 4.647 -12.632 1.00 1.69 N ATOM 0 HA ARG A 16 1.086 6.170 -7.143 1.00 0.32 H new ATOM 0 HB2 ARG A 16 1.683 8.830 -8.357 1.00 0.41 H new ATOM 0 HB3 ARG A 16 2.649 8.364 -6.971 1.00 0.41 H new ATOM 0 HG2 ARG A 16 3.724 7.570 -9.036 1.00 0.59 H new ATOM 0 HG3 ARG A 16 3.215 6.203 -8.065 1.00 0.59 H new ATOM 0 HD2 ARG A 16 1.173 5.954 -9.484 1.00 0.60 H new ATOM 0 HD3 ARG A 16 1.678 7.323 -10.454 1.00 0.60 H new ATOM 0 HE ARG A 16 3.615 5.088 -10.193 1.00 0.90 H new ATOM 0 HH11 ARG A 16 1.097 6.621 -12.172 1.00 2.27 H new ATOM 0 HH12 ARG A 16 1.671 5.877 -13.668 1.00 2.27 H new ATOM 0 HH21 ARG A 16 4.373 4.193 -12.120 1.00 1.69 H new ATOM 0 HH22 ARG A 16 3.525 4.504 -13.638 1.00 1.69 H new ATOM 259 N GLU A 17 -0.736 7.867 -5.429 1.00 0.23 N ATOM 260 CA GLU A 17 -1.264 8.142 -4.118 1.00 0.28 C ATOM 261 C GLU A 17 -2.217 6.991 -3.782 1.00 0.31 C ATOM 262 O GLU A 17 -1.959 6.173 -2.905 1.00 0.35 O ATOM 263 CB GLU A 17 -1.922 9.524 -4.158 1.00 0.37 C ATOM 264 CG GLU A 17 -1.362 10.494 -3.114 1.00 0.41 C ATOM 265 CD GLU A 17 -1.525 11.941 -3.577 1.00 1.57 C ATOM 266 OE1 GLU A 17 -2.692 12.360 -3.745 1.00 2.41 O ATOM 267 OE2 GLU A 17 -0.482 12.602 -3.775 1.00 2.75 O ATOM 0 H GLU A 17 -1.466 7.865 -6.141 1.00 0.23 H new ATOM 0 HA GLU A 17 -0.512 8.186 -3.330 1.00 0.28 H new ATOM 0 HB2 GLU A 17 -1.788 9.953 -5.151 1.00 0.37 H new ATOM 0 HB3 GLU A 17 -2.995 9.412 -4.001 1.00 0.37 H new ATOM 0 HG2 GLU A 17 -1.877 10.351 -2.164 1.00 0.41 H new ATOM 0 HG3 GLU A 17 -0.308 10.279 -2.940 1.00 0.41 H new ATOM 274 N VAL A 18 -3.295 6.823 -4.537 1.00 0.36 N ATOM 275 CA VAL A 18 -4.338 5.897 -4.108 1.00 0.44 C ATOM 276 C VAL A 18 -3.978 4.444 -4.410 1.00 0.44 C ATOM 277 O VAL A 18 -4.669 3.539 -3.952 1.00 0.52 O ATOM 278 CB VAL A 18 -5.697 6.293 -4.732 1.00 0.53 C ATOM 279 CG1 VAL A 18 -6.287 5.323 -5.774 1.00 0.60 C ATOM 280 CG2 VAL A 18 -6.741 6.422 -3.632 1.00 0.62 C ATOM 0 H VAL A 18 -3.469 7.298 -5.422 1.00 0.36 H new ATOM 0 HA VAL A 18 -4.425 5.971 -3.024 1.00 0.44 H new ATOM 0 HB VAL A 18 -5.476 7.223 -5.255 1.00 0.53 H new ATOM 0 HG11 VAL A 18 -7.239 5.712 -6.135 1.00 0.60 H new ATOM 0 HG12 VAL A 18 -5.595 5.222 -6.610 1.00 0.60 H new ATOM 0 HG13 VAL A 18 -6.445 4.347 -5.314 1.00 0.60 H new ATOM 0 HG21 VAL A 18 -7.699 6.701 -4.071 1.00 0.62 H new ATOM 0 HG22 VAL A 18 -6.843 5.469 -3.114 1.00 0.62 H new ATOM 0 HG23 VAL A 18 -6.429 7.189 -2.923 1.00 0.62 H new ATOM 290 N LEU A 19 -2.901 4.203 -5.158 1.00 0.38 N ATOM 291 CA LEU A 19 -2.412 2.880 -5.468 1.00 0.42 C ATOM 292 C LEU A 19 -1.026 2.688 -4.893 1.00 0.36 C ATOM 293 O LEU A 19 -0.770 1.646 -4.317 1.00 0.38 O ATOM 294 CB LEU A 19 -2.472 2.633 -6.975 1.00 0.49 C ATOM 295 CG LEU A 19 -2.428 1.138 -7.322 1.00 0.59 C ATOM 296 CD1 LEU A 19 -3.233 0.898 -8.601 1.00 0.70 C ATOM 297 CD2 LEU A 19 -1.000 0.632 -7.550 1.00 0.69 C ATOM 0 H LEU A 19 -2.338 4.947 -5.570 1.00 0.38 H new ATOM 0 HA LEU A 19 -3.053 2.132 -5.002 1.00 0.42 H new ATOM 0 HB2 LEU A 19 -3.386 3.070 -7.377 1.00 0.49 H new ATOM 0 HB3 LEU A 19 -1.637 3.141 -7.458 1.00 0.49 H new ATOM 0 HG LEU A 19 -2.849 0.595 -6.476 1.00 0.59 H new ATOM 0 HD11 LEU A 19 -3.206 -0.162 -8.854 1.00 0.70 H new ATOM 0 HD12 LEU A 19 -4.266 1.208 -8.444 1.00 0.70 H new ATOM 0 HD13 LEU A 19 -2.801 1.477 -9.417 1.00 0.70 H new ATOM 0 HD21 LEU A 19 -1.025 -0.430 -7.792 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -0.547 1.182 -8.375 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -0.411 0.784 -6.645 1.00 0.69 H new ATOM 309 N GLU A 20 -0.119 3.653 -5.012 1.00 0.31 N ATOM 310 CA GLU A 20 1.201 3.494 -4.421 1.00 0.29 C ATOM 311 C GLU A 20 1.123 3.660 -2.912 1.00 0.23 C ATOM 312 O GLU A 20 1.661 2.836 -2.182 1.00 0.26 O ATOM 313 CB GLU A 20 2.205 4.467 -5.041 1.00 0.32 C ATOM 314 CG GLU A 20 3.638 3.922 -5.054 1.00 0.46 C ATOM 315 CD GLU A 20 4.425 4.519 -6.226 1.00 1.90 C ATOM 316 OE1 GLU A 20 4.213 4.038 -7.366 1.00 3.27 O ATOM 317 OE2 GLU A 20 5.203 5.468 -5.987 1.00 2.77 O ATOM 0 H GLU A 20 -0.270 4.535 -5.502 1.00 0.31 H new ATOM 0 HA GLU A 20 1.557 2.486 -4.635 1.00 0.29 H new ATOM 0 HB2 GLU A 20 1.899 4.694 -6.062 1.00 0.32 H new ATOM 0 HB3 GLU A 20 2.184 5.405 -4.486 1.00 0.32 H new ATOM 0 HG2 GLU A 20 4.134 4.163 -4.114 1.00 0.46 H new ATOM 0 HG3 GLU A 20 3.620 2.835 -5.136 1.00 0.46 H new ATOM 324 N MET A 21 0.435 4.697 -2.427 1.00 0.22 N ATOM 325 CA MET A 21 0.301 4.899 -0.993 1.00 0.25 C ATOM 326 C MET A 21 -0.552 3.788 -0.424 1.00 0.27 C ATOM 327 O MET A 21 -0.170 3.182 0.563 1.00 0.27 O ATOM 328 CB MET A 21 -0.343 6.238 -0.623 1.00 0.32 C ATOM 329 CG MET A 21 0.365 6.874 0.574 1.00 0.50 C ATOM 330 SD MET A 21 -0.581 8.193 1.381 1.00 2.32 S ATOM 331 CE MET A 21 -1.140 9.113 -0.075 1.00 2.38 C ATOM 0 H MET A 21 -0.030 5.399 -3.003 1.00 0.22 H new ATOM 0 HA MET A 21 1.309 4.898 -0.578 1.00 0.25 H new ATOM 0 HB2 MET A 21 -0.300 6.914 -1.477 1.00 0.32 H new ATOM 0 HB3 MET A 21 -1.397 6.086 -0.389 1.00 0.32 H new ATOM 0 HG2 MET A 21 0.583 6.098 1.307 1.00 0.50 H new ATOM 0 HG3 MET A 21 1.322 7.278 0.243 1.00 0.50 H new ATOM 0 HE1 MET A 21 -1.522 10.086 0.234 1.00 2.38 H new ATOM 0 HE2 MET A 21 -0.304 9.252 -0.761 1.00 2.38 H new ATOM 0 HE3 MET A 21 -1.931 8.555 -0.576 1.00 2.38 H new ATOM 341 N ALA A 22 -1.715 3.526 -1.025 1.00 0.33 N ATOM 342 CA ALA A 22 -2.581 2.468 -0.508 1.00 0.40 C ATOM 343 C ALA A 22 -1.865 1.118 -0.525 1.00 0.36 C ATOM 344 O ALA A 22 -1.927 0.352 0.435 1.00 0.36 O ATOM 345 CB ALA A 22 -3.877 2.381 -1.308 1.00 0.50 C ATOM 0 H ALA A 22 -2.070 4.016 -1.846 1.00 0.33 H new ATOM 0 HA ALA A 22 -2.826 2.719 0.524 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.502 1.586 -0.902 1.00 0.50 H new ATOM 0 HB2 ALA A 22 -4.409 3.330 -1.243 1.00 0.50 H new ATOM 0 HB3 ALA A 22 -3.647 2.165 -2.351 1.00 0.50 H new ATOM 351 N ARG A 23 -1.190 0.787 -1.627 1.00 0.35 N ATOM 352 CA ARG A 23 -0.535 -0.505 -1.723 1.00 0.37 C ATOM 353 C ARG A 23 0.599 -0.585 -0.717 1.00 0.31 C ATOM 354 O ARG A 23 0.815 -1.650 -0.159 1.00 0.37 O ATOM 355 CB ARG A 23 -0.055 -0.807 -3.148 1.00 0.44 C ATOM 356 CG ARG A 23 0.519 -2.223 -3.223 1.00 1.27 C ATOM 357 CD ARG A 23 -0.119 -3.058 -4.336 1.00 1.69 C ATOM 358 NE ARG A 23 0.319 -4.461 -4.263 1.00 2.48 N ATOM 359 CZ ARG A 23 -0.080 -5.360 -3.349 1.00 3.94 C ATOM 360 NH1 ARG A 23 -0.965 -5.025 -2.408 1.00 5.06 N ATOM 361 NH2 ARG A 23 0.413 -6.599 -3.375 1.00 4.91 N ATOM 0 H ARG A 23 -1.087 1.386 -2.446 1.00 0.35 H new ATOM 0 HA ARG A 23 -1.267 -1.275 -1.482 1.00 0.37 H new ATOM 0 HB2 ARG A 23 -0.884 -0.705 -3.848 1.00 0.44 H new ATOM 0 HB3 ARG A 23 0.704 -0.083 -3.445 1.00 0.44 H new ATOM 0 HG2 ARG A 23 1.595 -2.167 -3.387 1.00 1.27 H new ATOM 0 HG3 ARG A 23 0.368 -2.723 -2.266 1.00 1.27 H new ATOM 0 HD2 ARG A 23 -1.205 -3.008 -4.255 1.00 1.69 H new ATOM 0 HD3 ARG A 23 0.148 -2.640 -5.307 1.00 1.69 H new ATOM 0 HE ARG A 23 0.984 -4.778 -4.968 1.00 2.48 H new ATOM 0 HH11 ARG A 23 -1.345 -4.079 -2.379 1.00 5.06 H new ATOM 0 HH12 ARG A 23 -1.262 -5.715 -1.718 1.00 5.06 H new ATOM 0 HH21 ARG A 23 1.092 -6.863 -4.089 1.00 4.91 H new ATOM 0 HH22 ARG A 23 0.111 -7.283 -2.681 1.00 4.91 H new ATOM 375 N ALA A 24 1.323 0.506 -0.492 1.00 0.25 N ATOM 376 CA ALA A 24 2.418 0.575 0.452 1.00 0.26 C ATOM 377 C ALA A 24 1.912 0.380 1.868 1.00 0.25 C ATOM 378 O ALA A 24 2.498 -0.385 2.616 1.00 0.31 O ATOM 379 CB ALA A 24 3.140 1.917 0.333 1.00 0.30 C ATOM 0 H ALA A 24 1.155 1.387 -0.977 1.00 0.25 H new ATOM 0 HA ALA A 24 3.122 -0.224 0.220 1.00 0.26 H new ATOM 0 HB1 ALA A 24 3.961 1.953 1.049 1.00 0.30 H new ATOM 0 HB2 ALA A 24 3.534 2.030 -0.677 1.00 0.30 H new ATOM 0 HB3 ALA A 24 2.440 2.726 0.542 1.00 0.30 H new ATOM 385 N GLU A 25 0.834 1.058 2.242 1.00 0.25 N ATOM 386 CA GLU A 25 0.212 0.977 3.551 1.00 0.32 C ATOM 387 C GLU A 25 -0.247 -0.452 3.796 1.00 0.31 C ATOM 388 O GLU A 25 -0.070 -0.968 4.890 1.00 0.35 O ATOM 389 CB GLU A 25 -0.924 2.002 3.638 1.00 0.40 C ATOM 390 CG GLU A 25 -1.677 1.956 4.977 1.00 0.63 C ATOM 391 CD GLU A 25 -3.109 1.440 4.812 1.00 2.20 C ATOM 392 OE1 GLU A 25 -3.268 0.384 4.162 1.00 3.73 O ATOM 393 OE2 GLU A 25 -4.024 2.124 5.321 1.00 2.81 O ATOM 0 H GLU A 25 0.353 1.703 1.615 1.00 0.25 H new ATOM 0 HA GLU A 25 0.921 1.225 4.340 1.00 0.32 H new ATOM 0 HB2 GLU A 25 -0.515 3.002 3.492 1.00 0.40 H new ATOM 0 HB3 GLU A 25 -1.629 1.824 2.826 1.00 0.40 H new ATOM 0 HG2 GLU A 25 -1.138 1.314 5.674 1.00 0.63 H new ATOM 0 HG3 GLU A 25 -1.699 2.954 5.415 1.00 0.63 H new ATOM 400 N GLN A 26 -0.742 -1.135 2.769 1.00 0.31 N ATOM 401 CA GLN A 26 -1.112 -2.528 2.890 1.00 0.39 C ATOM 402 C GLN A 26 0.128 -3.401 2.991 1.00 0.32 C ATOM 403 O GLN A 26 0.160 -4.336 3.785 1.00 0.32 O ATOM 404 CB GLN A 26 -2.026 -2.948 1.735 1.00 0.50 C ATOM 405 CG GLN A 26 -2.327 -4.455 1.766 1.00 0.68 C ATOM 406 CD GLN A 26 -3.393 -4.901 0.767 1.00 1.48 C ATOM 407 OE1 GLN A 26 -3.838 -6.040 0.799 1.00 2.64 O ATOM 408 NE2 GLN A 26 -3.797 -4.055 -0.173 1.00 2.73 N ATOM 0 H GLN A 26 -0.894 -0.738 1.842 1.00 0.31 H new ATOM 0 HA GLN A 26 -1.679 -2.665 3.811 1.00 0.39 H new ATOM 0 HB2 GLN A 26 -2.960 -2.389 1.789 1.00 0.50 H new ATOM 0 HB3 GLN A 26 -1.555 -2.691 0.786 1.00 0.50 H new ATOM 0 HG2 GLN A 26 -1.406 -5.002 1.566 1.00 0.68 H new ATOM 0 HG3 GLN A 26 -2.649 -4.729 2.771 1.00 0.68 H new ATOM 0 HE21 GLN A 26 -3.425 -3.106 -0.199 1.00 2.73 H new ATOM 0 HE22 GLN A 26 -4.479 -4.354 -0.870 1.00 2.73 H new ATOM 417 N LEU A 27 1.164 -3.128 2.201 1.00 0.29 N ATOM 418 CA LEU A 27 2.369 -3.938 2.251 1.00 0.28 C ATOM 419 C LEU A 27 3.102 -3.679 3.558 1.00 0.25 C ATOM 420 O LEU A 27 3.868 -4.525 3.987 1.00 0.30 O ATOM 421 CB LEU A 27 3.269 -3.648 1.038 1.00 0.34 C ATOM 422 CG LEU A 27 3.278 -4.821 0.038 1.00 0.48 C ATOM 423 CD1 LEU A 27 3.096 -4.319 -1.394 1.00 0.94 C ATOM 424 CD2 LEU A 27 4.591 -5.601 0.132 1.00 0.98 C ATOM 0 H LEU A 27 1.190 -2.362 1.528 1.00 0.29 H new ATOM 0 HA LEU A 27 2.095 -4.992 2.209 1.00 0.28 H new ATOM 0 HB2 LEU A 27 2.922 -2.745 0.536 1.00 0.34 H new ATOM 0 HB3 LEU A 27 4.286 -3.453 1.378 1.00 0.34 H new ATOM 0 HG LEU A 27 2.447 -5.478 0.295 1.00 0.48 H new ATOM 0 HD11 LEU A 27 3.106 -5.166 -2.080 1.00 0.94 H new ATOM 0 HD12 LEU A 27 2.144 -3.795 -1.478 1.00 0.94 H new ATOM 0 HD13 LEU A 27 3.908 -3.638 -1.647 1.00 0.94 H new ATOM 0 HD21 LEU A 27 4.577 -6.425 -0.582 1.00 0.98 H new ATOM 0 HD22 LEU A 27 5.425 -4.938 -0.096 1.00 0.98 H new ATOM 0 HD23 LEU A 27 4.707 -5.997 1.141 1.00 0.98 H new ATOM 436 N ALA A 28 2.878 -2.533 4.196 1.00 0.24 N ATOM 437 CA ALA A 28 3.588 -2.121 5.389 1.00 0.28 C ATOM 438 C ALA A 28 2.891 -2.730 6.591 1.00 0.27 C ATOM 439 O ALA A 28 3.522 -3.368 7.428 1.00 0.29 O ATOM 440 CB ALA A 28 3.623 -0.593 5.483 1.00 0.35 C ATOM 0 H ALA A 28 2.182 -1.855 3.886 1.00 0.24 H new ATOM 0 HA ALA A 28 4.621 -2.468 5.356 1.00 0.28 H new ATOM 0 HB1 ALA A 28 4.159 -0.296 6.384 1.00 0.35 H new ATOM 0 HB2 ALA A 28 4.130 -0.186 4.608 1.00 0.35 H new ATOM 0 HB3 ALA A 28 2.604 -0.208 5.524 1.00 0.35 H new ATOM 446 N GLN A 29 1.569 -2.584 6.652 1.00 0.29 N ATOM 447 CA GLN A 29 0.751 -3.197 7.676 1.00 0.35 C ATOM 448 C GLN A 29 0.939 -4.707 7.612 1.00 0.30 C ATOM 449 O GLN A 29 1.062 -5.357 8.640 1.00 0.32 O ATOM 450 CB GLN A 29 -0.724 -2.827 7.487 1.00 0.44 C ATOM 451 CG GLN A 29 -1.550 -3.248 8.714 1.00 0.63 C ATOM 452 CD GLN A 29 -3.042 -3.352 8.412 1.00 1.49 C ATOM 453 OE1 GLN A 29 -3.563 -2.705 7.517 1.00 2.76 O ATOM 454 NE2 GLN A 29 -3.761 -4.186 9.154 1.00 2.10 N ATOM 0 H GLN A 29 1.038 -2.029 5.981 1.00 0.29 H new ATOM 0 HA GLN A 29 1.058 -2.831 8.656 1.00 0.35 H new ATOM 0 HB2 GLN A 29 -0.818 -1.752 7.330 1.00 0.44 H new ATOM 0 HB3 GLN A 29 -1.115 -3.315 6.594 1.00 0.44 H new ATOM 0 HG2 GLN A 29 -1.189 -4.210 9.077 1.00 0.63 H new ATOM 0 HG3 GLN A 29 -1.395 -2.526 9.516 1.00 0.63 H new ATOM 0 HE21 GLN A 29 -3.314 -4.721 9.899 1.00 2.10 H new ATOM 0 HE22 GLN A 29 -4.760 -4.292 8.979 1.00 2.10 H new ATOM 463 N GLN A 30 0.974 -5.281 6.412 1.00 0.28 N ATOM 464 CA GLN A 30 1.000 -6.720 6.232 1.00 0.31 C ATOM 465 C GLN A 30 2.428 -7.230 6.105 1.00 0.25 C ATOM 466 O GLN A 30 2.644 -8.431 6.036 1.00 0.43 O ATOM 467 CB GLN A 30 0.148 -7.101 5.024 1.00 0.49 C ATOM 468 CG GLN A 30 -0.300 -8.572 5.090 1.00 0.60 C ATOM 469 CD GLN A 30 -1.793 -8.736 4.809 1.00 1.77 C ATOM 470 OE1 GLN A 30 -2.624 -8.061 5.402 1.00 3.11 O ATOM 471 NE2 GLN A 30 -2.170 -9.653 3.927 1.00 2.25 N ATOM 0 H GLN A 30 0.985 -4.755 5.538 1.00 0.28 H new ATOM 0 HA GLN A 30 0.574 -7.199 7.114 1.00 0.31 H new ATOM 0 HB2 GLN A 30 -0.728 -6.455 4.977 1.00 0.49 H new ATOM 0 HB3 GLN A 30 0.717 -6.934 4.109 1.00 0.49 H new ATOM 0 HG2 GLN A 30 0.270 -9.156 4.367 1.00 0.60 H new ATOM 0 HG3 GLN A 30 -0.072 -8.975 6.077 1.00 0.60 H new ATOM 0 HE21 GLN A 30 -1.469 -10.210 3.439 1.00 2.25 H new ATOM 0 HE22 GLN A 30 -3.161 -9.801 3.737 1.00 2.25 H new ATOM 480 N ALA A 31 3.408 -6.334 6.124 1.00 0.18 N ATOM 481 CA ALA A 31 4.797 -6.680 6.329 1.00 0.24 C ATOM 482 C ALA A 31 5.015 -6.842 7.818 1.00 0.24 C ATOM 483 O ALA A 31 5.467 -7.886 8.250 1.00 0.35 O ATOM 484 CB ALA A 31 5.736 -5.597 5.798 1.00 0.30 C ATOM 0 H ALA A 31 3.251 -5.334 5.995 1.00 0.18 H new ATOM 0 HA ALA A 31 5.018 -7.600 5.788 1.00 0.24 H new ATOM 0 HB1 ALA A 31 6.770 -5.895 5.971 1.00 0.30 H new ATOM 0 HB2 ALA A 31 5.571 -5.464 4.729 1.00 0.30 H new ATOM 0 HB3 ALA A 31 5.538 -4.658 6.315 1.00 0.30 H new ATOM 490 N HIS A 32 4.723 -5.807 8.601 1.00 0.23 N ATOM 491 CA HIS A 32 5.093 -5.712 9.993 1.00 0.31 C ATOM 492 C HIS A 32 4.156 -6.560 10.819 1.00 0.28 C ATOM 493 O HIS A 32 4.613 -7.231 11.727 1.00 0.31 O ATOM 494 CB HIS A 32 5.067 -4.261 10.489 1.00 0.42 C ATOM 495 CG HIS A 32 6.290 -3.944 11.313 1.00 0.58 C ATOM 496 ND1 HIS A 32 7.073 -2.817 11.203 1.00 1.09 N ATOM 497 CD2 HIS A 32 6.880 -4.772 12.231 1.00 1.03 C ATOM 498 CE1 HIS A 32 8.119 -2.973 12.033 1.00 1.05 C ATOM 499 NE2 HIS A 32 8.058 -4.159 12.667 1.00 0.96 N ATOM 0 H HIS A 32 4.208 -4.993 8.266 1.00 0.23 H new ATOM 0 HA HIS A 32 6.115 -6.076 10.100 1.00 0.31 H new ATOM 0 HB2 HIS A 32 5.014 -3.584 9.637 1.00 0.42 H new ATOM 0 HB3 HIS A 32 4.170 -4.094 11.085 1.00 0.42 H new ATOM 0 HD1 HIS A 32 6.893 -2.012 10.603 1.00 1.09 H new ATOM 0 HD2 HIS A 32 6.502 -5.729 12.560 1.00 1.03 H new ATOM 0 HE1 HIS A 32 8.904 -2.244 12.173 1.00 1.05 H new ATOM 507 N SER A 33 2.861 -6.535 10.513 1.00 0.28 N ATOM 508 CA SER A 33 1.906 -7.427 11.157 1.00 0.33 C ATOM 509 C SER A 33 2.286 -8.866 10.842 1.00 0.26 C ATOM 510 O SER A 33 2.441 -9.681 11.750 1.00 0.27 O ATOM 511 CB SER A 33 0.462 -7.108 10.744 1.00 0.45 C ATOM 512 OG SER A 33 -0.462 -7.780 11.575 1.00 0.62 O ATOM 0 H SER A 33 2.451 -5.906 9.823 1.00 0.28 H new ATOM 0 HA SER A 33 1.947 -7.279 12.236 1.00 0.33 H new ATOM 0 HB2 SER A 33 0.293 -6.033 10.801 1.00 0.45 H new ATOM 0 HB3 SER A 33 0.303 -7.401 9.706 1.00 0.45 H new ATOM 0 HG SER A 33 -1.375 -7.560 11.294 1.00 0.62 H new ATOM 518 N ASN A 34 2.467 -9.185 9.558 1.00 0.24 N ATOM 519 CA ASN A 34 2.795 -10.559 9.188 1.00 0.28 C ATOM 520 C ASN A 34 4.125 -10.986 9.790 1.00 0.26 C ATOM 521 O ASN A 34 4.285 -12.132 10.168 1.00 0.35 O ATOM 522 CB ASN A 34 2.856 -10.757 7.676 1.00 0.39 C ATOM 523 CG ASN A 34 3.082 -12.225 7.345 1.00 0.73 C ATOM 524 OD1 ASN A 34 2.191 -13.044 7.521 1.00 1.11 O ATOM 525 ND2 ASN A 34 4.268 -12.585 6.873 1.00 1.46 N ATOM 0 H ASN A 34 2.394 -8.530 8.779 1.00 0.24 H new ATOM 0 HA ASN A 34 1.991 -11.178 9.586 1.00 0.28 H new ATOM 0 HB2 ASN A 34 1.928 -10.413 7.219 1.00 0.39 H new ATOM 0 HB3 ASN A 34 3.661 -10.154 7.255 1.00 0.39 H new ATOM 0 HD21 ASN A 34 4.452 -13.563 6.649 1.00 1.46 H new ATOM 0 HD22 ASN A 34 4.996 -11.884 6.734 1.00 1.46 H new ATOM 532 N ARG A 35 5.088 -10.076 9.868 1.00 0.24 N ATOM 533 CA ARG A 35 6.414 -10.281 10.395 1.00 0.34 C ATOM 534 C ARG A 35 6.334 -10.421 11.887 1.00 0.34 C ATOM 535 O ARG A 35 7.135 -11.144 12.425 1.00 0.43 O ATOM 536 CB ARG A 35 7.352 -9.130 9.991 1.00 0.47 C ATOM 537 CG ARG A 35 8.718 -9.130 10.690 1.00 1.43 C ATOM 538 CD ARG A 35 8.704 -8.214 11.923 1.00 2.68 C ATOM 539 NE ARG A 35 9.973 -8.293 12.651 1.00 3.32 N ATOM 540 CZ ARG A 35 10.769 -7.294 13.045 1.00 3.93 C ATOM 541 NH1 ARG A 35 10.446 -6.014 12.838 1.00 4.28 N ATOM 542 NH2 ARG A 35 11.913 -7.599 13.652 1.00 4.80 N ATOM 0 H ARG A 35 4.946 -9.120 9.543 1.00 0.24 H new ATOM 0 HA ARG A 35 6.831 -11.196 9.975 1.00 0.34 H new ATOM 0 HB2 ARG A 35 7.512 -9.173 8.914 1.00 0.47 H new ATOM 0 HB3 ARG A 35 6.853 -8.184 10.201 1.00 0.47 H new ATOM 0 HG2 ARG A 35 8.977 -10.145 10.990 1.00 1.43 H new ATOM 0 HG3 ARG A 35 9.487 -8.797 9.993 1.00 1.43 H new ATOM 0 HD2 ARG A 35 8.522 -7.185 11.614 1.00 2.68 H new ATOM 0 HD3 ARG A 35 7.884 -8.499 12.582 1.00 2.68 H new ATOM 0 HE ARG A 35 10.290 -9.233 12.888 1.00 3.32 H new ATOM 0 HH11 ARG A 35 9.572 -5.778 12.368 1.00 4.28 H new ATOM 0 HH12 ARG A 35 11.073 -5.273 13.150 1.00 4.28 H new ATOM 0 HH21 ARG A 35 12.164 -8.576 13.806 1.00 4.80 H new ATOM 0 HH22 ARG A 35 12.539 -6.856 13.963 1.00 4.80 H new ATOM 556 N LYS A 36 5.436 -9.742 12.590 1.00 0.32 N ATOM 557 CA LYS A 36 5.389 -9.882 14.038 1.00 0.42 C ATOM 558 C LYS A 36 4.819 -11.252 14.387 1.00 0.32 C ATOM 559 O LYS A 36 5.327 -11.963 15.245 1.00 0.39 O ATOM 560 CB LYS A 36 4.619 -8.741 14.691 1.00 0.56 C ATOM 561 CG LYS A 36 5.310 -8.307 15.988 1.00 0.76 C ATOM 562 CD LYS A 36 4.554 -7.157 16.659 1.00 1.32 C ATOM 563 CE LYS A 36 5.463 -6.510 17.710 1.00 2.00 C ATOM 564 NZ LYS A 36 4.764 -5.459 18.480 1.00 2.62 N ATOM 0 H LYS A 36 4.746 -9.104 12.193 1.00 0.32 H new ATOM 0 HA LYS A 36 6.400 -9.818 14.441 1.00 0.42 H new ATOM 0 HB2 LYS A 36 4.555 -7.897 14.005 1.00 0.56 H new ATOM 0 HB3 LYS A 36 3.598 -9.057 14.903 1.00 0.56 H new ATOM 0 HG2 LYS A 36 5.371 -9.154 16.672 1.00 0.76 H new ATOM 0 HG3 LYS A 36 6.333 -7.997 15.772 1.00 0.76 H new ATOM 0 HD2 LYS A 36 4.253 -6.419 15.915 1.00 1.32 H new ATOM 0 HD3 LYS A 36 3.642 -7.528 17.127 1.00 1.32 H new ATOM 0 HE2 LYS A 36 5.829 -7.276 18.393 1.00 2.00 H new ATOM 0 HE3 LYS A 36 6.335 -6.079 17.218 1.00 2.00 H new ATOM 0 HZ1 LYS A 36 5.416 -5.049 19.179 1.00 2.62 H new ATOM 0 HZ2 LYS A 36 4.437 -4.714 17.833 1.00 2.62 H new ATOM 0 HZ3 LYS A 36 3.947 -5.874 18.971 1.00 2.62 H new ATOM 578 N LEU A 37 3.747 -11.619 13.690 1.00 0.25 N ATOM 579 CA LEU A 37 3.046 -12.872 13.849 1.00 0.27 C ATOM 580 C LEU A 37 3.956 -14.034 13.450 1.00 0.22 C ATOM 581 O LEU A 37 4.084 -15.025 14.160 1.00 0.29 O ATOM 582 CB LEU A 37 1.780 -12.752 12.989 1.00 0.44 C ATOM 583 CG LEU A 37 0.977 -14.042 12.866 1.00 1.69 C ATOM 584 CD1 LEU A 37 0.542 -14.575 14.234 1.00 2.68 C ATOM 585 CD2 LEU A 37 -0.264 -13.772 12.011 1.00 2.34 C ATOM 0 H LEU A 37 3.334 -11.022 12.973 1.00 0.25 H new ATOM 0 HA LEU A 37 2.762 -13.078 14.881 1.00 0.27 H new ATOM 0 HB2 LEU A 37 1.139 -11.979 13.413 1.00 0.44 H new ATOM 0 HB3 LEU A 37 2.064 -12.419 11.991 1.00 0.44 H new ATOM 0 HG LEU A 37 1.612 -14.796 12.401 1.00 1.69 H new ATOM 0 HD11 LEU A 37 -0.027 -15.495 14.102 1.00 2.68 H new ATOM 0 HD12 LEU A 37 1.423 -14.778 14.842 1.00 2.68 H new ATOM 0 HD13 LEU A 37 -0.080 -13.832 14.733 1.00 2.68 H new ATOM 0 HD21 LEU A 37 -0.847 -14.688 11.916 1.00 2.34 H new ATOM 0 HD22 LEU A 37 -0.873 -13.003 12.486 1.00 2.34 H new ATOM 0 HD23 LEU A 37 0.043 -13.433 11.022 1.00 2.34 H new ATOM 597 N MET A 38 4.616 -13.898 12.309 1.00 0.22 N ATOM 598 CA MET A 38 5.515 -14.900 11.766 1.00 0.33 C ATOM 599 C MET A 38 6.745 -15.004 12.650 1.00 0.38 C ATOM 600 O MET A 38 7.224 -16.098 12.928 1.00 0.47 O ATOM 601 CB MET A 38 5.872 -14.559 10.322 1.00 0.42 C ATOM 602 CG MET A 38 6.785 -15.611 9.690 1.00 0.61 C ATOM 603 SD MET A 38 8.556 -15.285 9.900 1.00 2.02 S ATOM 604 CE MET A 38 9.206 -16.877 9.336 1.00 2.34 C ATOM 0 H MET A 38 4.538 -13.067 11.723 1.00 0.22 H new ATOM 0 HA MET A 38 5.026 -15.874 11.754 1.00 0.33 H new ATOM 0 HB2 MET A 38 4.958 -14.473 9.734 1.00 0.42 H new ATOM 0 HB3 MET A 38 6.364 -13.587 10.291 1.00 0.42 H new ATOM 0 HG2 MET A 38 6.553 -16.584 10.123 1.00 0.61 H new ATOM 0 HG3 MET A 38 6.563 -15.675 8.625 1.00 0.61 H new ATOM 0 HE1 MET A 38 10.294 -16.867 9.394 1.00 2.34 H new ATOM 0 HE2 MET A 38 8.816 -17.674 9.969 1.00 2.34 H new ATOM 0 HE3 MET A 38 8.899 -17.050 8.305 1.00 2.34 H new ATOM 614 N GLU A 39 7.225 -13.857 13.129 1.00 0.38 N ATOM 615 CA GLU A 39 8.368 -13.820 14.041 1.00 0.49 C ATOM 616 C GLU A 39 8.044 -14.553 15.344 1.00 0.47 C ATOM 617 O GLU A 39 8.960 -14.980 16.042 1.00 0.58 O ATOM 618 CB GLU A 39 8.810 -12.366 14.245 1.00 0.63 C ATOM 619 CG GLU A 39 10.006 -12.077 15.153 1.00 0.94 C ATOM 620 CD GLU A 39 10.395 -10.600 14.990 1.00 2.04 C ATOM 621 OE1 GLU A 39 9.719 -9.733 15.583 1.00 2.58 O ATOM 622 OE2 GLU A 39 11.314 -10.307 14.187 1.00 3.23 O ATOM 0 H GLU A 39 6.840 -12.940 12.901 1.00 0.38 H new ATOM 0 HA GLU A 39 9.214 -14.353 13.607 1.00 0.49 H new ATOM 0 HB2 GLU A 39 9.033 -11.949 13.263 1.00 0.63 H new ATOM 0 HB3 GLU A 39 7.956 -11.814 14.639 1.00 0.63 H new ATOM 0 HG2 GLU A 39 9.753 -12.290 16.192 1.00 0.94 H new ATOM 0 HG3 GLU A 39 10.845 -12.721 14.891 1.00 0.94 H new ATOM 629 N ILE A 40 6.758 -14.756 15.665 1.00 0.42 N ATOM 630 CA ILE A 40 6.404 -15.593 16.805 1.00 0.49 C ATOM 631 C ILE A 40 6.554 -17.067 16.443 1.00 0.52 C ATOM 632 O ILE A 40 7.161 -17.835 17.187 1.00 0.65 O ATOM 633 CB ILE A 40 5.007 -15.248 17.367 1.00 0.55 C ATOM 634 CG1 ILE A 40 5.135 -14.968 18.876 1.00 0.73 C ATOM 635 CG2 ILE A 40 3.890 -16.288 17.147 1.00 0.61 C ATOM 636 CD1 ILE A 40 5.717 -16.136 19.687 1.00 0.83 C ATOM 0 H ILE A 40 5.966 -14.359 15.160 1.00 0.42 H new ATOM 0 HA ILE A 40 7.101 -15.384 17.616 1.00 0.49 H new ATOM 0 HB ILE A 40 4.688 -14.379 16.792 1.00 0.55 H new ATOM 0 HG12 ILE A 40 5.766 -14.091 19.019 1.00 0.73 H new ATOM 0 HG13 ILE A 40 4.151 -14.720 19.273 1.00 0.73 H new ATOM 0 HG21 ILE A 40 2.962 -15.924 17.589 1.00 0.61 H new ATOM 0 HG22 ILE A 40 3.746 -16.446 16.078 1.00 0.61 H new ATOM 0 HG23 ILE A 40 4.172 -17.230 17.618 1.00 0.61 H new ATOM 0 HD11 ILE A 40 5.773 -15.856 20.739 1.00 0.83 H new ATOM 0 HD12 ILE A 40 5.075 -17.010 19.578 1.00 0.83 H new ATOM 0 HD13 ILE A 40 6.716 -16.371 19.320 1.00 0.83 H new ATOM 648 N ILE A 41 5.981 -17.481 15.312 1.00 0.46 N ATOM 649 CA ILE A 41 5.981 -18.883 14.896 1.00 0.52 C ATOM 650 C ILE A 41 7.270 -19.196 14.120 1.00 0.64 C ATOM 651 O ILE A 41 7.253 -19.775 13.038 1.00 0.83 O ATOM 652 CB ILE A 41 4.659 -19.203 14.163 1.00 0.54 C ATOM 653 CG1 ILE A 41 4.424 -20.718 14.045 1.00 1.58 C ATOM 654 CG2 ILE A 41 4.554 -18.525 12.793 1.00 1.27 C ATOM 655 CD1 ILE A 41 3.009 -21.035 13.550 1.00 2.03 C ATOM 0 H ILE A 41 5.506 -16.856 14.661 1.00 0.46 H new ATOM 0 HA ILE A 41 6.002 -19.558 15.752 1.00 0.52 H new ATOM 0 HB ILE A 41 3.867 -18.784 14.783 1.00 0.54 H new ATOM 0 HG12 ILE A 41 5.154 -21.147 13.359 1.00 1.58 H new ATOM 0 HG13 ILE A 41 4.584 -21.188 15.015 1.00 1.58 H new ATOM 0 HG21 ILE A 41 3.604 -18.788 12.329 1.00 1.27 H new ATOM 0 HG22 ILE A 41 4.610 -17.444 12.917 1.00 1.27 H new ATOM 0 HG23 ILE A 41 5.374 -18.860 12.157 1.00 1.27 H new ATOM 0 HD11 ILE A 41 2.882 -22.115 13.480 1.00 2.03 H new ATOM 0 HD12 ILE A 41 2.279 -20.628 14.250 1.00 2.03 H new ATOM 0 HD13 ILE A 41 2.858 -20.587 12.568 1.00 2.03 H new