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= -0.0171 X(o=-0.017,f=0) USER MOD Single : A 21 MET CE :methyl -159:sc= -1.25 (180deg=-1.85) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.00016) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 32 HIS : no HD1:sc= -0.175 X(o=-0.18,f=-0.052) 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+ 165:sc=-0.00301 (180deg=-0.123) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -1.679 10.343 -12.866 1.00 0.58 N ATOM 187 CA HIS A 13 -0.647 10.832 -11.963 1.00 0.54 C ATOM 188 C HIS A 13 -0.965 10.399 -10.529 1.00 0.50 C ATOM 189 O HIS A 13 -0.111 9.862 -9.826 1.00 0.48 O ATOM 190 CB HIS A 13 -0.515 12.358 -12.094 1.00 0.55 C ATOM 191 CG HIS A 13 0.865 12.895 -11.789 1.00 0.85 C ATOM 192 ND1 HIS A 13 1.432 14.007 -12.376 1.00 1.81 N ATOM 193 CD2 HIS A 13 1.793 12.366 -10.930 1.00 1.84 C ATOM 194 CE1 HIS A 13 2.675 14.137 -11.883 1.00 1.82 C ATOM 195 NE2 HIS A 13 2.942 13.159 -11.004 1.00 1.83 N ATOM 0 HA HIS A 13 0.316 10.398 -12.231 1.00 0.54 H new ATOM 0 HB2 HIS A 13 -0.788 12.648 -13.109 1.00 0.55 H new ATOM 0 HB3 HIS A 13 -1.232 12.831 -11.423 1.00 0.55 H new ATOM 0 HD2 HIS A 13 1.660 11.493 -10.308 1.00 1.84 H new ATOM 0 HE1 HIS A 13 3.365 14.921 -12.157 1.00 1.82 H new ATOM 0 HE2 HIS A 13 3.812 13.021 -10.491 1.00 1.83 H new ATOM 203 N LEU A 14 -2.206 10.623 -10.097 1.00 0.50 N ATOM 204 CA LEU A 14 -2.659 10.429 -8.724 1.00 0.46 C ATOM 205 C LEU A 14 -2.780 8.952 -8.363 1.00 0.42 C ATOM 206 O LEU A 14 -3.070 8.630 -7.214 1.00 0.40 O ATOM 207 CB LEU A 14 -4.011 11.128 -8.497 1.00 0.62 C ATOM 208 CG LEU A 14 -4.007 12.624 -8.854 1.00 2.02 C ATOM 209 CD1 LEU A 14 -5.447 13.123 -9.005 1.00 3.11 C ATOM 210 CD2 LEU A 14 -3.284 13.457 -7.793 1.00 2.87 C ATOM 0 H LEU A 14 -2.946 10.955 -10.715 1.00 0.50 H new ATOM 0 HA LEU A 14 -1.904 10.873 -8.075 1.00 0.46 H new ATOM 0 HB2 LEU A 14 -4.773 10.625 -9.092 1.00 0.62 H new ATOM 0 HB3 LEU A 14 -4.296 11.015 -7.451 1.00 0.62 H new ATOM 0 HG LEU A 14 -3.471 12.741 -9.796 1.00 2.02 H new ATOM 0 HD11 LEU A 14 -5.440 14.183 -9.258 1.00 3.11 H new ATOM 0 HD12 LEU A 14 -5.945 12.564 -9.798 1.00 3.11 H new ATOM 0 HD13 LEU A 14 -5.983 12.977 -8.067 1.00 3.11 H new ATOM 0 HD21 LEU A 14 -3.302 14.508 -8.081 1.00 2.87 H new ATOM 0 HD22 LEU A 14 -3.784 13.335 -6.832 1.00 2.87 H new ATOM 0 HD23 LEU A 14 -2.250 13.122 -7.709 1.00 2.87 H new ATOM 235 N ARG A 16 -0.180 7.277 -8.181 1.00 0.34 N ATOM 236 CA ARG A 16 0.910 7.173 -7.218 1.00 0.31 C ATOM 237 C ARG A 16 0.487 7.542 -5.793 1.00 0.29 C ATOM 238 O ARG A 16 1.267 7.395 -4.862 1.00 0.58 O ATOM 239 CB ARG A 16 2.148 7.953 -7.677 1.00 0.43 C ATOM 240 CG ARG A 16 3.161 7.006 -8.328 1.00 0.74 C ATOM 241 CD ARG A 16 2.564 6.251 -9.520 1.00 0.75 C ATOM 242 NE ARG A 16 3.624 5.658 -10.344 1.00 1.04 N ATOM 243 CZ ARG A 16 4.358 6.334 -11.239 1.00 2.08 C ATOM 244 NH1 ARG A 16 4.138 7.636 -11.437 1.00 3.55 N ATOM 245 NH2 ARG A 16 5.315 5.715 -11.930 1.00 2.24 N ATOM 0 HA ARG A 16 1.188 6.120 -7.180 1.00 0.31 H new ATOM 0 HB2 ARG A 16 1.856 8.728 -8.386 1.00 0.43 H new ATOM 0 HB3 ARG A 16 2.606 8.456 -6.825 1.00 0.43 H new ATOM 0 HG2 ARG A 16 4.029 7.577 -8.659 1.00 0.74 H new ATOM 0 HG3 ARG A 16 3.515 6.290 -7.587 1.00 0.74 H new ATOM 0 HD2 ARG A 16 1.894 5.469 -9.163 1.00 0.75 H new ATOM 0 HD3 ARG A 16 1.965 6.932 -10.125 1.00 0.75 H new ATOM 0 HE ARG A 16 3.815 4.663 -10.228 1.00 1.04 H new ATOM 0 HH11 ARG A 16 3.411 8.117 -10.907 1.00 3.55 H new ATOM 0 HH12 ARG A 16 4.697 8.150 -12.118 1.00 3.55 H new ATOM 0 HH21 ARG A 16 5.492 4.722 -11.779 1.00 2.24 H new ATOM 0 HH22 ARG A 16 5.870 6.234 -12.610 1.00 2.24 H new ATOM 259 N GLU A 17 -0.762 7.942 -5.601 1.00 0.24 N ATOM 260 CA GLU A 17 -1.387 8.157 -4.320 1.00 0.31 C ATOM 261 C GLU A 17 -2.281 6.944 -4.057 1.00 0.34 C ATOM 262 O GLU A 17 -2.037 6.135 -3.170 1.00 0.36 O ATOM 263 CB GLU A 17 -2.154 9.482 -4.374 1.00 0.44 C ATOM 264 CG GLU A 17 -1.664 10.525 -3.369 1.00 0.52 C ATOM 265 CD GLU A 17 -0.158 10.770 -3.479 1.00 2.08 C ATOM 266 OE1 GLU A 17 0.287 11.121 -4.594 1.00 3.18 O ATOM 267 OE2 GLU A 17 0.519 10.585 -2.445 1.00 3.30 O ATOM 0 H GLU A 17 -1.392 8.133 -6.380 1.00 0.24 H new ATOM 0 HA GLU A 17 -0.675 8.241 -3.499 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -2.074 9.896 -5.379 1.00 0.44 H new ATOM 0 HB3 GLU A 17 -3.211 9.286 -4.193 1.00 0.44 H new ATOM 0 HG2 GLU A 17 -2.196 11.462 -3.532 1.00 0.52 H new ATOM 0 HG3 GLU A 17 -1.904 10.194 -2.358 1.00 0.52 H new ATOM 274 N VAL A 18 -3.307 6.738 -4.874 1.00 0.41 N ATOM 275 CA VAL A 18 -4.358 5.798 -4.496 1.00 0.49 C ATOM 276 C VAL A 18 -3.942 4.350 -4.741 1.00 0.45 C ATOM 277 O VAL A 18 -4.642 3.434 -4.318 1.00 0.51 O ATOM 278 CB VAL A 18 -5.678 6.145 -5.225 1.00 0.61 C ATOM 279 CG1 VAL A 18 -6.152 5.146 -6.296 1.00 0.68 C ATOM 280 CG2 VAL A 18 -6.807 6.243 -4.206 1.00 0.73 C ATOM 0 H VAL A 18 -3.434 7.194 -5.778 1.00 0.41 H new ATOM 0 HA VAL A 18 -4.526 5.895 -3.423 1.00 0.49 H new ATOM 0 HB VAL A 18 -5.452 7.080 -5.738 1.00 0.61 H new ATOM 0 HG11 VAL A 18 -7.086 5.498 -6.735 1.00 0.68 H new ATOM 0 HG12 VAL A 18 -5.394 5.061 -7.075 1.00 0.68 H new ATOM 0 HG13 VAL A 18 -6.312 4.170 -5.838 1.00 0.68 H new ATOM 0 HG21 VAL A 18 -7.738 6.487 -4.717 1.00 0.73 H new ATOM 0 HG22 VAL A 18 -6.916 5.289 -3.690 1.00 0.73 H new ATOM 0 HG23 VAL A 18 -6.576 7.023 -3.481 1.00 0.73 H new ATOM 290 N LEU A 19 -2.809 4.130 -5.406 1.00 0.39 N ATOM 291 CA LEU A 19 -2.271 2.823 -5.689 1.00 0.41 C ATOM 292 C LEU A 19 -0.916 2.656 -5.041 1.00 0.33 C ATOM 293 O LEU A 19 -0.679 1.602 -4.484 1.00 0.34 O ATOM 294 CB LEU A 19 -2.241 2.570 -7.196 1.00 0.49 C ATOM 295 CG LEU A 19 -2.148 1.070 -7.517 1.00 0.59 C ATOM 296 CD1 LEU A 19 -2.936 0.775 -8.794 1.00 0.74 C ATOM 297 CD2 LEU A 19 -0.700 0.610 -7.724 1.00 0.67 C ATOM 0 H LEU A 19 -2.231 4.888 -5.769 1.00 0.39 H new ATOM 0 HA LEU A 19 -2.923 2.065 -5.255 1.00 0.41 H new ATOM 0 HB2 LEU A 19 -3.139 2.985 -7.653 1.00 0.49 H new ATOM 0 HB3 LEU A 19 -1.390 3.090 -7.636 1.00 0.49 H new ATOM 0 HG LEU A 19 -2.560 0.529 -6.665 1.00 0.59 H new ATOM 0 HD11 LEU A 19 -2.872 -0.289 -9.024 1.00 0.74 H new ATOM 0 HD12 LEU A 19 -3.980 1.052 -8.649 1.00 0.74 H new ATOM 0 HD13 LEU A 19 -2.519 1.351 -9.620 1.00 0.74 H new ATOM 0 HD21 LEU A 19 -0.686 -0.457 -7.948 1.00 0.67 H new ATOM 0 HD22 LEU A 19 -0.258 1.161 -8.554 1.00 0.67 H new ATOM 0 HD23 LEU A 19 -0.125 0.798 -6.817 1.00 0.67 H new ATOM 309 N GLU A 20 -0.023 3.642 -5.069 1.00 0.29 N ATOM 310 CA GLU A 20 1.254 3.492 -4.392 1.00 0.28 C ATOM 311 C GLU A 20 1.056 3.622 -2.888 1.00 0.23 C ATOM 312 O GLU A 20 1.585 2.817 -2.134 1.00 0.26 O ATOM 313 CB GLU A 20 2.273 4.518 -4.888 1.00 0.34 C ATOM 314 CG GLU A 20 3.687 3.945 -4.991 1.00 0.45 C ATOM 315 CD GLU A 20 3.786 2.995 -6.189 1.00 2.29 C ATOM 316 OE1 GLU A 20 3.871 3.512 -7.330 1.00 3.25 O ATOM 317 OE2 GLU A 20 3.732 1.767 -5.954 1.00 3.66 O ATOM 0 H GLU A 20 -0.159 4.535 -5.544 1.00 0.29 H new ATOM 0 HA GLU A 20 1.648 2.502 -4.619 1.00 0.28 H new ATOM 0 HB2 GLU A 20 1.963 4.888 -5.865 1.00 0.34 H new ATOM 0 HB3 GLU A 20 2.280 5.373 -4.212 1.00 0.34 H new ATOM 0 HG2 GLU A 20 4.409 4.755 -5.099 1.00 0.45 H new ATOM 0 HG3 GLU A 20 3.940 3.413 -4.074 1.00 0.45 H new ATOM 324 N MET A 21 0.291 4.620 -2.435 1.00 0.23 N ATOM 325 CA MET A 21 0.025 4.783 -1.012 1.00 0.32 C ATOM 326 C MET A 21 -0.831 3.629 -0.549 1.00 0.32 C ATOM 327 O MET A 21 -0.500 2.995 0.440 1.00 0.34 O ATOM 328 CB MET A 21 -0.693 6.091 -0.680 1.00 0.45 C ATOM 329 CG MET A 21 -0.130 6.715 0.596 1.00 0.75 C ATOM 330 SD MET A 21 -1.173 8.020 1.298 1.00 2.59 S ATOM 331 CE MET A 21 -1.544 8.947 -0.212 1.00 2.47 C ATOM 0 H MET A 21 -0.150 5.320 -3.032 1.00 0.23 H new ATOM 0 HA MET A 21 0.988 4.806 -0.502 1.00 0.32 H new ATOM 0 HB2 MET A 21 -0.585 6.790 -1.509 1.00 0.45 H new ATOM 0 HB3 MET A 21 -1.760 5.904 -0.558 1.00 0.45 H new ATOM 0 HG2 MET A 21 0.006 5.932 1.342 1.00 0.75 H new ATOM 0 HG3 MET A 21 0.856 7.127 0.383 1.00 0.75 H new ATOM 0 HE1 MET A 21 -1.847 9.961 0.049 1.00 2.47 H new ATOM 0 HE2 MET A 21 -0.656 8.985 -0.843 1.00 2.47 H new ATOM 0 HE3 MET A 21 -2.352 8.454 -0.752 1.00 2.47 H new ATOM 341 N ALA A 22 -1.932 3.348 -1.252 1.00 0.35 N ATOM 342 CA ALA A 22 -2.774 2.230 -0.826 1.00 0.41 C ATOM 343 C ALA A 22 -1.972 0.923 -0.781 1.00 0.34 C ATOM 344 O ALA A 22 -2.034 0.174 0.191 1.00 0.35 O ATOM 345 CB ALA A 22 -3.990 2.077 -1.737 1.00 0.50 C ATOM 0 H ALA A 22 -2.250 3.852 -2.080 1.00 0.35 H new ATOM 0 HA ALA A 22 -3.128 2.450 0.181 1.00 0.41 H new ATOM 0 HB1 ALA A 22 -4.597 1.238 -1.396 1.00 0.50 H new ATOM 0 HB2 ALA A 22 -4.584 2.991 -1.708 1.00 0.50 H new ATOM 0 HB3 ALA A 22 -3.658 1.893 -2.759 1.00 0.50 H new ATOM 351 N ARG A 23 -1.210 0.638 -1.840 1.00 0.31 N ATOM 352 CA ARG A 23 -0.456 -0.605 -1.930 1.00 0.32 C ATOM 353 C ARG A 23 0.608 -0.662 -0.850 1.00 0.25 C ATOM 354 O ARG A 23 0.887 -1.736 -0.340 1.00 0.28 O ATOM 355 CB ARG A 23 0.180 -0.764 -3.315 1.00 0.41 C ATOM 356 CG ARG A 23 1.017 -2.034 -3.425 1.00 1.38 C ATOM 357 CD ARG A 23 1.502 -2.205 -4.863 1.00 1.72 C ATOM 358 NE ARG A 23 2.545 -3.237 -4.946 1.00 2.46 N ATOM 359 CZ ARG A 23 3.193 -3.575 -6.067 1.00 3.17 C ATOM 360 NH1 ARG A 23 2.855 -3.010 -7.226 1.00 3.72 N ATOM 361 NH2 ARG A 23 4.176 -4.476 -6.024 1.00 4.18 N ATOM 0 H ARG A 23 -1.102 1.255 -2.645 1.00 0.31 H new ATOM 0 HA ARG A 23 -1.151 -1.431 -1.779 1.00 0.32 H new ATOM 0 HB2 ARG A 23 -0.604 -0.781 -4.072 1.00 0.41 H new ATOM 0 HB3 ARG A 23 0.808 0.102 -3.526 1.00 0.41 H new ATOM 0 HG2 ARG A 23 1.869 -1.980 -2.747 1.00 1.38 H new ATOM 0 HG3 ARG A 23 0.425 -2.899 -3.125 1.00 1.38 H new ATOM 0 HD2 ARG A 23 0.663 -2.478 -5.504 1.00 1.72 H new ATOM 0 HD3 ARG A 23 1.892 -1.257 -5.234 1.00 1.72 H new ATOM 0 HE ARG A 23 2.793 -3.731 -4.088 1.00 2.46 H new ATOM 0 HH11 ARG A 23 2.103 -2.321 -7.258 1.00 3.72 H new ATOM 0 HH12 ARG A 23 3.348 -3.267 -8.081 1.00 3.72 H new ATOM 0 HH21 ARG A 23 4.434 -4.907 -5.136 1.00 4.18 H new ATOM 0 HH22 ARG A 23 4.670 -4.733 -6.879 1.00 4.18 H new ATOM 375 N ALA A 24 1.245 0.461 -0.541 1.00 0.24 N ATOM 376 CA ALA A 24 2.303 0.549 0.439 1.00 0.28 C ATOM 377 C ALA A 24 1.744 0.289 1.822 1.00 0.29 C ATOM 378 O ALA A 24 2.300 -0.515 2.551 1.00 0.30 O ATOM 379 CB ALA A 24 2.970 1.922 0.391 1.00 0.36 C ATOM 0 H ALA A 24 1.029 1.355 -0.981 1.00 0.24 H new ATOM 0 HA ALA A 24 3.055 -0.205 0.209 1.00 0.28 H new ATOM 0 HB1 ALA A 24 3.764 1.967 1.137 1.00 0.36 H new ATOM 0 HB2 ALA A 24 3.393 2.086 -0.600 1.00 0.36 H new ATOM 0 HB3 ALA A 24 2.230 2.694 0.602 1.00 0.36 H new ATOM 385 N GLU A 25 0.650 0.952 2.192 1.00 0.33 N ATOM 386 CA GLU A 25 -0.008 0.786 3.475 1.00 0.42 C ATOM 387 C GLU A 25 -0.433 -0.666 3.639 1.00 0.37 C ATOM 388 O GLU A 25 -0.333 -1.219 4.724 1.00 0.41 O ATOM 389 CB GLU A 25 -1.203 1.737 3.592 1.00 0.54 C ATOM 390 CG GLU A 25 -1.707 1.788 5.040 1.00 0.63 C ATOM 391 CD GLU A 25 -2.959 2.655 5.179 1.00 1.78 C ATOM 392 OE1 GLU A 25 -2.865 3.856 4.846 1.00 2.81 O ATOM 393 OE2 GLU A 25 -3.990 2.105 5.625 1.00 2.77 O ATOM 0 H GLU A 25 0.190 1.635 1.590 1.00 0.33 H new ATOM 0 HA GLU A 25 0.686 1.037 4.277 1.00 0.42 H new ATOM 0 HB2 GLU A 25 -0.914 2.736 3.266 1.00 0.54 H new ATOM 0 HB3 GLU A 25 -2.005 1.406 2.933 1.00 0.54 H new ATOM 0 HG2 GLU A 25 -1.926 0.777 5.384 1.00 0.63 H new ATOM 0 HG3 GLU A 25 -0.920 2.181 5.684 1.00 0.63 H new ATOM 400 N GLN A 26 -0.864 -1.312 2.558 1.00 0.34 N ATOM 401 CA GLN A 26 -1.165 -2.726 2.562 1.00 0.36 C ATOM 402 C GLN A 26 0.096 -3.543 2.780 1.00 0.26 C ATOM 403 O GLN A 26 0.113 -4.427 3.630 1.00 0.28 O ATOM 404 CB GLN A 26 -1.900 -3.116 1.276 1.00 0.47 C ATOM 405 CG GLN A 26 -2.092 -4.633 1.140 1.00 0.61 C ATOM 406 CD GLN A 26 -2.953 -4.975 -0.072 1.00 1.62 C ATOM 407 OE1 GLN A 26 -2.684 -4.536 -1.183 1.00 2.90 O ATOM 408 NE2 GLN A 26 -4.002 -5.767 0.112 1.00 2.36 N ATOM 0 H GLN A 26 -1.012 -0.860 1.656 1.00 0.34 H new ATOM 0 HA GLN A 26 -1.832 -2.947 3.396 1.00 0.36 H new ATOM 0 HB2 GLN A 26 -2.874 -2.627 1.257 1.00 0.47 H new ATOM 0 HB3 GLN A 26 -1.341 -2.746 0.416 1.00 0.47 H new ATOM 0 HG2 GLN A 26 -1.120 -5.118 1.047 1.00 0.61 H new ATOM 0 HG3 GLN A 26 -2.559 -5.025 2.043 1.00 0.61 H new ATOM 0 HE21 GLN A 26 -4.214 -6.125 1.043 1.00 2.36 H new ATOM 0 HE22 GLN A 26 -4.597 -6.018 -0.678 1.00 2.36 H new ATOM 417 N LEU A 27 1.165 -3.268 2.036 1.00 0.22 N ATOM 418 CA LEU A 27 2.383 -4.044 2.169 1.00 0.23 C ATOM 419 C LEU A 27 3.032 -3.765 3.519 1.00 0.20 C ATOM 420 O LEU A 27 3.813 -4.576 3.992 1.00 0.26 O ATOM 421 CB LEU A 27 3.338 -3.723 1.008 1.00 0.29 C ATOM 422 CG LEU A 27 3.342 -4.828 -0.069 1.00 0.46 C ATOM 423 CD1 LEU A 27 2.973 -4.271 -1.444 1.00 0.90 C ATOM 424 CD2 LEU A 27 4.720 -5.489 -0.158 1.00 0.78 C ATOM 0 H LEU A 27 1.208 -2.521 1.343 1.00 0.22 H new ATOM 0 HA LEU A 27 2.145 -5.107 2.124 1.00 0.23 H new ATOM 0 HB2 LEU A 27 3.048 -2.776 0.553 1.00 0.29 H new ATOM 0 HB3 LEU A 27 4.348 -3.594 1.396 1.00 0.29 H new ATOM 0 HG LEU A 27 2.596 -5.566 0.226 1.00 0.46 H new ATOM 0 HD11 LEU A 27 2.986 -5.077 -2.178 1.00 0.90 H new ATOM 0 HD12 LEU A 27 1.976 -3.833 -1.403 1.00 0.90 H new ATOM 0 HD13 LEU A 27 3.694 -3.506 -1.732 1.00 0.90 H new ATOM 0 HD21 LEU A 27 4.702 -6.265 -0.923 1.00 0.78 H new ATOM 0 HD22 LEU A 27 5.467 -4.739 -0.419 1.00 0.78 H new ATOM 0 HD23 LEU A 27 4.973 -5.934 0.804 1.00 0.78 H new ATOM 436 N ALA A 28 2.715 -2.638 4.151 1.00 0.24 N ATOM 437 CA ALA A 28 3.346 -2.189 5.378 1.00 0.35 C ATOM 438 C ALA A 28 2.628 -2.832 6.551 1.00 0.36 C ATOM 439 O ALA A 28 3.251 -3.415 7.434 1.00 0.38 O ATOM 440 CB ALA A 28 3.295 -0.662 5.473 1.00 0.46 C ATOM 0 H ALA A 28 1.995 -2.000 3.812 1.00 0.24 H new ATOM 0 HA ALA A 28 4.395 -2.484 5.390 1.00 0.35 H new ATOM 0 HB1 ALA A 28 3.772 -0.339 6.398 1.00 0.46 H new ATOM 0 HB2 ALA A 28 3.820 -0.227 4.623 1.00 0.46 H new ATOM 0 HB3 ALA A 28 2.256 -0.331 5.466 1.00 0.46 H new ATOM 446 N GLN A 29 1.298 -2.781 6.538 1.00 0.40 N ATOM 447 CA GLN A 29 0.475 -3.469 7.507 1.00 0.46 C ATOM 448 C GLN A 29 0.764 -4.963 7.415 1.00 0.35 C ATOM 449 O GLN A 29 0.865 -5.641 8.428 1.00 0.36 O ATOM 450 CB GLN A 29 -1.008 -3.175 7.260 1.00 0.63 C ATOM 451 CG GLN A 29 -1.869 -3.702 8.419 1.00 0.63 C ATOM 452 CD GLN A 29 -3.356 -3.696 8.078 1.00 1.78 C ATOM 453 OE1 GLN A 29 -3.767 -4.215 7.047 1.00 3.35 O ATOM 454 NE2 GLN A 29 -4.197 -3.148 8.944 1.00 2.20 N ATOM 0 H GLN A 29 0.765 -2.255 5.846 1.00 0.40 H new ATOM 0 HA GLN A 29 0.711 -3.117 8.511 1.00 0.46 H new ATOM 0 HB2 GLN A 29 -1.157 -2.101 7.149 1.00 0.63 H new ATOM 0 HB3 GLN A 29 -1.325 -3.639 6.326 1.00 0.63 H new ATOM 0 HG2 GLN A 29 -1.559 -4.717 8.668 1.00 0.63 H new ATOM 0 HG3 GLN A 29 -1.698 -3.090 9.305 1.00 0.63 H new ATOM 0 HE21 GLN A 29 -3.842 -2.719 9.799 1.00 2.20 H new ATOM 0 HE22 GLN A 29 -5.199 -3.155 8.756 1.00 2.20 H new ATOM 463 N GLN A 30 0.921 -5.489 6.204 1.00 0.28 N ATOM 464 CA GLN A 30 1.101 -6.909 5.973 1.00 0.29 C ATOM 465 C GLN A 30 2.569 -7.297 6.086 1.00 0.24 C ATOM 466 O GLN A 30 2.889 -8.472 6.134 1.00 0.44 O ATOM 467 CB GLN A 30 0.494 -7.286 4.621 1.00 0.42 C ATOM 468 CG GLN A 30 0.235 -8.792 4.501 1.00 0.65 C ATOM 469 CD GLN A 30 -0.669 -9.108 3.312 1.00 1.77 C ATOM 470 OE1 GLN A 30 -0.522 -8.549 2.233 1.00 3.05 O ATOM 471 NE2 GLN A 30 -1.629 -10.009 3.485 1.00 2.25 N ATOM 0 H GLN A 30 0.926 -4.931 5.350 1.00 0.28 H new ATOM 0 HA GLN A 30 0.577 -7.475 6.743 1.00 0.29 H new ATOM 0 HB2 GLN A 30 -0.443 -6.746 4.482 1.00 0.42 H new ATOM 0 HB3 GLN A 30 1.165 -6.970 3.823 1.00 0.42 H new ATOM 0 HG2 GLN A 30 1.183 -9.318 4.389 1.00 0.65 H new ATOM 0 HG3 GLN A 30 -0.226 -9.158 5.418 1.00 0.65 H new ATOM 0 HE21 GLN A 30 -1.741 -10.468 4.389 1.00 2.25 H new ATOM 0 HE22 GLN A 30 -2.254 -10.242 2.714 1.00 2.25 H new ATOM 480 N ALA A 31 3.464 -6.324 6.186 1.00 0.17 N ATOM 481 CA ALA A 31 4.860 -6.547 6.502 1.00 0.29 C ATOM 482 C ALA A 31 5.004 -6.696 8.005 1.00 0.30 C ATOM 483 O ALA A 31 5.619 -7.643 8.470 1.00 0.33 O ATOM 484 CB ALA A 31 5.724 -5.382 6.019 1.00 0.43 C ATOM 0 H ALA A 31 3.231 -5.341 6.046 1.00 0.17 H new ATOM 0 HA ALA A 31 5.196 -7.452 5.997 1.00 0.29 H new ATOM 0 HB1 ALA A 31 6.767 -5.575 6.269 1.00 0.43 H new ATOM 0 HB2 ALA A 31 5.623 -5.277 4.939 1.00 0.43 H new ATOM 0 HB3 ALA A 31 5.399 -4.462 6.505 1.00 0.43 H new ATOM 490 N HIS A 32 4.471 -5.748 8.773 1.00 0.36 N ATOM 491 CA HIS A 32 4.708 -5.628 10.194 1.00 0.46 C ATOM 492 C HIS A 32 3.793 -6.579 10.930 1.00 0.39 C ATOM 493 O HIS A 32 4.210 -7.214 11.886 1.00 0.42 O ATOM 494 CB HIS A 32 4.447 -4.192 10.667 1.00 0.67 C ATOM 495 CG HIS A 32 5.398 -3.735 11.747 1.00 1.00 C ATOM 496 ND1 HIS A 32 5.685 -2.424 12.062 1.00 1.16 N ATOM 497 CD2 HIS A 32 6.147 -4.530 12.577 1.00 1.48 C ATOM 498 CE1 HIS A 32 6.593 -2.434 13.053 1.00 1.42 C ATOM 499 NE2 HIS A 32 6.897 -3.694 13.406 1.00 1.65 N ATOM 0 H HIS A 32 3.848 -5.028 8.407 1.00 0.36 H new ATOM 0 HA HIS A 32 5.749 -5.876 10.402 1.00 0.46 H new ATOM 0 HB2 HIS A 32 4.525 -3.517 9.815 1.00 0.67 H new ATOM 0 HB3 HIS A 32 3.425 -4.120 11.039 1.00 0.67 H new ATOM 0 HD2 HIS A 32 6.155 -5.610 12.587 1.00 1.48 H new ATOM 0 HE1 HIS A 32 7.020 -1.550 13.504 1.00 1.42 H new ATOM 0 HE2 HIS A 32 7.548 -3.983 14.136 1.00 1.65 H new ATOM 507 N SER A 33 2.540 -6.665 10.489 1.00 0.38 N ATOM 508 CA SER A 33 1.587 -7.622 11.031 1.00 0.43 C ATOM 509 C SER A 33 2.068 -9.027 10.716 1.00 0.36 C ATOM 510 O SER A 33 2.112 -9.877 11.604 1.00 0.49 O ATOM 511 CB SER A 33 0.163 -7.380 10.512 1.00 0.50 C ATOM 512 OG SER A 33 -0.776 -8.096 11.290 1.00 0.62 O ATOM 0 H SER A 33 2.161 -6.074 9.749 1.00 0.38 H new ATOM 0 HA SER A 33 1.535 -7.492 12.112 1.00 0.43 H new ATOM 0 HB2 SER A 33 -0.066 -6.315 10.544 1.00 0.50 H new ATOM 0 HB3 SER A 33 0.092 -7.690 9.469 1.00 0.50 H new ATOM 0 HG SER A 33 -1.679 -7.930 10.948 1.00 0.62 H new ATOM 518 N ASN A 34 2.462 -9.274 9.464 1.00 0.25 N ATOM 519 CA ASN A 34 2.970 -10.600 9.134 1.00 0.25 C ATOM 520 C ASN A 34 4.210 -10.899 9.953 1.00 0.25 C ATOM 521 O ASN A 34 4.297 -11.968 10.521 1.00 0.37 O ATOM 522 CB ASN A 34 3.259 -10.799 7.650 1.00 0.40 C ATOM 523 CG ASN A 34 3.644 -12.244 7.379 1.00 0.89 C ATOM 524 OD1 ASN A 34 2.783 -13.107 7.289 1.00 1.12 O ATOM 525 ND2 ASN A 34 4.930 -12.540 7.257 1.00 1.86 N ATOM 0 H ASN A 34 2.441 -8.604 8.695 1.00 0.25 H new ATOM 0 HA ASN A 34 2.175 -11.302 9.383 1.00 0.25 H new ATOM 0 HB2 ASN A 34 2.381 -10.533 7.062 1.00 0.40 H new ATOM 0 HB3 ASN A 34 4.065 -10.135 7.337 1.00 0.40 H new ATOM 0 HD21 ASN A 34 5.217 -13.503 7.085 1.00 1.86 H new ATOM 0 HD22 ASN A 34 5.632 -11.804 7.335 1.00 1.86 H new ATOM 532 N ARG A 35 5.147 -9.958 10.056 1.00 0.26 N ATOM 533 CA ARG A 35 6.333 -10.047 10.895 1.00 0.51 C ATOM 534 C ARG A 35 5.949 -10.212 12.349 1.00 0.59 C ATOM 535 O ARG A 35 6.695 -10.803 13.097 1.00 0.77 O ATOM 536 CB ARG A 35 7.224 -8.807 10.756 1.00 0.75 C ATOM 537 CG ARG A 35 8.092 -8.860 9.495 1.00 1.35 C ATOM 538 CD ARG A 35 9.408 -9.618 9.736 1.00 2.05 C ATOM 539 NE ARG A 35 10.562 -8.758 9.423 1.00 2.36 N ATOM 540 CZ ARG A 35 11.137 -7.885 10.263 1.00 2.55 C ATOM 541 NH1 ARG A 35 10.854 -7.885 11.562 1.00 3.27 N ATOM 542 NH2 ARG A 35 12.000 -6.985 9.787 1.00 3.37 N ATOM 0 H ARG A 35 5.096 -9.082 9.537 1.00 0.26 H new ATOM 0 HA ARG A 35 6.892 -10.920 10.558 1.00 0.51 H new ATOM 0 HB2 ARG A 35 6.600 -7.914 10.729 1.00 0.75 H new ATOM 0 HB3 ARG A 35 7.865 -8.721 11.633 1.00 0.75 H new ATOM 0 HG2 ARG A 35 7.536 -9.344 8.692 1.00 1.35 H new ATOM 0 HG3 ARG A 35 8.313 -7.845 9.163 1.00 1.35 H new ATOM 0 HD2 ARG A 35 9.461 -9.945 10.774 1.00 2.05 H new ATOM 0 HD3 ARG A 35 9.437 -10.515 9.117 1.00 2.05 H new ATOM 0 HE ARG A 35 10.958 -8.833 8.486 1.00 2.36 H new ATOM 0 HH11 ARG A 35 10.187 -8.559 11.939 1.00 3.27 H new ATOM 0 HH12 ARG A 35 11.304 -7.211 12.182 1.00 3.27 H new ATOM 0 HH21 ARG A 35 12.218 -6.965 8.791 1.00 3.37 H new ATOM 0 HH22 ARG A 35 12.442 -6.318 10.419 1.00 3.37 H new ATOM 556 N LYS A 36 4.817 -9.703 12.804 1.00 0.63 N ATOM 557 CA LYS A 36 4.483 -9.843 14.208 1.00 0.83 C ATOM 558 C LYS A 36 4.245 -11.313 14.521 1.00 0.52 C ATOM 559 O LYS A 36 4.685 -11.821 15.546 1.00 0.59 O ATOM 560 CB LYS A 36 3.307 -8.964 14.611 1.00 1.21 C ATOM 561 CG LYS A 36 3.538 -8.377 16.010 1.00 1.55 C ATOM 562 CD LYS A 36 4.324 -7.058 15.919 1.00 1.48 C ATOM 563 CE LYS A 36 3.392 -5.862 15.680 1.00 2.91 C ATOM 564 NZ LYS A 36 2.607 -5.528 16.892 1.00 3.07 N ATOM 0 H LYS A 36 4.131 -9.202 12.239 1.00 0.63 H new ATOM 0 HA LYS A 36 5.323 -9.492 14.807 1.00 0.83 H new ATOM 0 HB2 LYS A 36 3.181 -8.159 13.887 1.00 1.21 H new ATOM 0 HB3 LYS A 36 2.387 -9.548 14.601 1.00 1.21 H new ATOM 0 HG2 LYS A 36 2.580 -8.203 16.500 1.00 1.55 H new ATOM 0 HG3 LYS A 36 4.086 -9.092 16.625 1.00 1.55 H new ATOM 0 HD2 LYS A 36 4.886 -6.904 16.840 1.00 1.48 H new ATOM 0 HD3 LYS A 36 5.051 -7.122 15.109 1.00 1.48 H new ATOM 0 HE2 LYS A 36 3.981 -4.996 15.378 1.00 2.91 H new ATOM 0 HE3 LYS A 36 2.713 -6.088 14.858 1.00 2.91 H new ATOM 0 HZ1 LYS A 36 2.188 -4.582 16.784 1.00 3.07 H new ATOM 0 HZ2 LYS A 36 1.850 -6.230 17.020 1.00 3.07 H new ATOM 0 HZ3 LYS A 36 3.232 -5.537 17.724 1.00 3.07 H new ATOM 578 N LEU A 37 3.525 -11.987 13.628 1.00 0.44 N ATOM 579 CA LEU A 37 3.120 -13.374 13.795 1.00 0.55 C ATOM 580 C LEU A 37 4.242 -14.323 13.376 1.00 0.48 C ATOM 581 O LEU A 37 4.491 -15.340 14.014 1.00 0.64 O ATOM 582 CB LEU A 37 1.857 -13.611 12.951 1.00 0.81 C ATOM 583 CG LEU A 37 0.677 -12.722 13.387 1.00 1.26 C ATOM 584 CD1 LEU A 37 -0.381 -12.667 12.284 1.00 2.16 C ATOM 585 CD2 LEU A 37 0.041 -13.245 14.678 1.00 2.22 C ATOM 0 H LEU A 37 3.202 -11.574 12.753 1.00 0.44 H new ATOM 0 HA LEU A 37 2.906 -13.574 14.845 1.00 0.55 H new ATOM 0 HB2 LEU A 37 2.084 -13.418 11.902 1.00 0.81 H new ATOM 0 HB3 LEU A 37 1.565 -14.658 13.027 1.00 0.81 H new ATOM 0 HG LEU A 37 1.064 -11.720 13.570 1.00 1.26 H new ATOM 0 HD11 LEU A 37 -1.209 -12.035 12.605 1.00 2.16 H new ATOM 0 HD12 LEU A 37 0.060 -12.253 11.377 1.00 2.16 H new ATOM 0 HD13 LEU A 37 -0.749 -13.673 12.082 1.00 2.16 H new ATOM 0 HD21 LEU A 37 -0.789 -12.598 14.963 1.00 2.22 H new ATOM 0 HD22 LEU A 37 -0.327 -14.258 14.518 1.00 2.22 H new ATOM 0 HD23 LEU A 37 0.786 -13.251 15.474 1.00 2.22 H new ATOM 597 N MET A 38 4.932 -13.978 12.299 1.00 0.38 N ATOM 598 CA MET A 38 6.013 -14.736 11.692 1.00 0.60 C ATOM 599 C MET A 38 7.183 -14.721 12.647 1.00 0.59 C ATOM 600 O MET A 38 7.797 -15.750 12.911 1.00 0.73 O ATOM 601 CB MET A 38 6.375 -14.106 10.343 1.00 0.71 C ATOM 602 CG MET A 38 7.635 -14.680 9.688 1.00 1.28 C ATOM 603 SD MET A 38 9.167 -13.843 10.188 1.00 2.83 S ATOM 604 CE MET A 38 10.357 -14.718 9.142 1.00 3.10 C ATOM 0 H MET A 38 4.740 -13.111 11.797 1.00 0.38 H new ATOM 0 HA MET A 38 5.720 -15.769 11.506 1.00 0.60 H new ATOM 0 HB2 MET A 38 5.536 -14.235 9.660 1.00 0.71 H new ATOM 0 HB3 MET A 38 6.511 -13.033 10.483 1.00 0.71 H new ATOM 0 HG2 MET A 38 7.712 -15.738 9.937 1.00 1.28 H new ATOM 0 HG3 MET A 38 7.533 -14.614 8.605 1.00 1.28 H new ATOM 0 HE1 MET A 38 11.358 -14.326 9.323 1.00 3.10 H new ATOM 0 HE2 MET A 38 10.336 -15.782 9.378 1.00 3.10 H new ATOM 0 HE3 MET A 38 10.095 -14.574 8.094 1.00 3.10 H new ATOM 614 N GLU A 39 7.466 -13.542 13.195 1.00 0.49 N ATOM 615 CA GLU A 39 8.581 -13.417 14.125 1.00 0.62 C ATOM 616 C GLU A 39 8.238 -14.079 15.464 1.00 0.69 C ATOM 617 O GLU A 39 9.129 -14.330 16.270 1.00 0.98 O ATOM 618 CB GLU A 39 8.972 -11.942 14.241 1.00 0.76 C ATOM 619 CG GLU A 39 10.389 -11.665 14.756 1.00 1.35 C ATOM 620 CD GLU A 39 11.055 -10.589 13.887 1.00 2.88 C ATOM 621 OE1 GLU A 39 10.428 -9.520 13.688 1.00 3.53 O ATOM 622 OE2 GLU A 39 12.157 -10.850 13.363 1.00 4.06 O ATOM 0 H GLU A 39 6.952 -12.679 13.016 1.00 0.49 H new ATOM 0 HA GLU A 39 9.456 -13.950 13.753 1.00 0.62 H new ATOM 0 HB2 GLU A 39 8.866 -11.479 13.260 1.00 0.76 H new ATOM 0 HB3 GLU A 39 8.262 -11.449 14.905 1.00 0.76 H new ATOM 0 HG2 GLU A 39 10.351 -11.335 15.794 1.00 1.35 H new ATOM 0 HG3 GLU A 39 10.980 -12.581 14.734 1.00 1.35 H new ATOM 629 N ILE A 40 6.958 -14.405 15.700 1.00 0.53 N ATOM 630 CA ILE A 40 6.553 -15.159 16.879 1.00 0.57 C ATOM 631 C ILE A 40 6.760 -16.653 16.658 1.00 0.63 C ATOM 632 O ILE A 40 7.243 -17.348 17.549 1.00 0.73 O ATOM 633 CB ILE A 40 5.105 -14.813 17.301 1.00 0.56 C ATOM 634 CG1 ILE A 40 5.132 -14.234 18.725 1.00 0.71 C ATOM 635 CG2 ILE A 40 4.073 -15.954 17.232 1.00 0.58 C ATOM 636 CD1 ILE A 40 5.564 -15.258 19.785 1.00 0.78 C ATOM 0 H ILE A 40 6.187 -14.153 15.081 1.00 0.53 H new ATOM 0 HA ILE A 40 7.192 -14.867 17.713 1.00 0.57 H new ATOM 0 HB ILE A 40 4.759 -14.095 16.558 1.00 0.56 H new ATOM 0 HG12 ILE A 40 5.813 -13.383 18.752 1.00 0.71 H new ATOM 0 HG13 ILE A 40 4.141 -13.857 18.976 1.00 0.71 H new ATOM 0 HG21 ILE A 40 3.099 -15.584 17.552 1.00 0.58 H new ATOM 0 HG22 ILE A 40 4.003 -16.320 16.208 1.00 0.58 H new ATOM 0 HG23 ILE A 40 4.385 -16.767 17.887 1.00 0.58 H new ATOM 0 HD11 ILE A 40 5.562 -14.787 20.768 1.00 0.78 H new ATOM 0 HD12 ILE A 40 4.869 -16.098 19.784 1.00 0.78 H new ATOM 0 HD13 ILE A 40 6.567 -15.617 19.556 1.00 0.78 H new ATOM 648 N ILE A 41 6.369 -17.169 15.492 1.00 0.65 N ATOM 649 CA ILE A 41 6.386 -18.602 15.215 1.00 0.69 C ATOM 650 C ILE A 41 7.787 -19.044 14.757 1.00 0.83 C ATOM 651 O ILE A 41 7.941 -19.837 13.833 1.00 1.13 O ATOM 652 CB ILE A 41 5.239 -18.935 14.234 1.00 0.76 C ATOM 653 CG1 ILE A 41 4.924 -20.441 14.204 1.00 1.61 C ATOM 654 CG2 ILE A 41 5.471 -18.412 12.811 1.00 1.53 C ATOM 655 CD1 ILE A 41 3.693 -20.760 15.058 1.00 1.97 C ATOM 0 H ILE A 41 6.032 -16.603 14.714 1.00 0.65 H new ATOM 0 HA ILE A 41 6.196 -19.184 16.117 1.00 0.69 H new ATOM 0 HB ILE A 41 4.372 -18.404 14.627 1.00 0.76 H new ATOM 0 HG12 ILE A 41 4.751 -20.760 13.176 1.00 1.61 H new ATOM 0 HG13 ILE A 41 5.782 -21.003 14.572 1.00 1.61 H new ATOM 0 HG21 ILE A 41 4.624 -18.684 12.181 1.00 1.53 H new ATOM 0 HG22 ILE A 41 5.572 -17.327 12.834 1.00 1.53 H new ATOM 0 HG23 ILE A 41 6.382 -18.853 12.405 1.00 1.53 H new ATOM 0 HD11 ILE A 41 3.491 -21.831 15.020 1.00 1.97 H new ATOM 0 HD12 ILE A 41 3.879 -20.462 16.090 1.00 1.97 H new ATOM 0 HD13 ILE A 41 2.832 -20.215 14.672 1.00 1.97 H new