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= -0.0612 X(o=-0.061,f=-0.16) USER MOD Single : A 21 MET CE :methyl 169:sc= -2.37 (180deg=-2.99) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 30 GLN : amide:sc= -0.332 K(o=-0.33,f=-3.3!) USER MOD Single : A 32 HIS : no HD1:sc= -0.417 X(o=-0.42,f=-0.16) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.00073) 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 -1.990 10.552 -12.503 1.00 0.38 N ATOM 187 CA HIS A 13 -0.951 11.082 -11.635 1.00 0.36 C ATOM 188 C HIS A 13 -1.206 10.670 -10.184 1.00 0.32 C ATOM 189 O HIS A 13 -0.307 10.185 -9.498 1.00 0.34 O ATOM 190 CB HIS A 13 -0.837 12.603 -11.807 1.00 0.39 C ATOM 191 CG HIS A 13 0.445 13.181 -11.260 1.00 0.90 C ATOM 192 ND1 HIS A 13 1.679 12.566 -11.240 1.00 1.94 N ATOM 193 CD2 HIS A 13 0.609 14.447 -10.763 1.00 2.05 C ATOM 194 CE1 HIS A 13 2.563 13.447 -10.737 1.00 2.01 C ATOM 195 NE2 HIS A 13 1.957 14.605 -10.433 1.00 2.12 N ATOM 0 HA HIS A 13 0.011 10.656 -11.920 1.00 0.36 H new ATOM 0 HB2 HIS A 13 -0.912 12.846 -12.867 1.00 0.39 H new ATOM 0 HB3 HIS A 13 -1.682 13.080 -11.310 1.00 0.39 H new ATOM 0 HD2 HIS A 13 -0.166 15.190 -10.647 1.00 2.05 H new ATOM 0 HE1 HIS A 13 3.616 13.249 -10.597 1.00 2.01 H new ATOM 0 HE2 HIS A 13 2.395 15.437 -10.038 1.00 2.12 H new ATOM 203 N LEU A 14 -2.447 10.824 -9.718 1.00 0.30 N ATOM 204 CA LEU A 14 -2.824 10.573 -8.335 1.00 0.30 C ATOM 205 C LEU A 14 -2.874 9.080 -8.015 1.00 0.30 C ATOM 206 O LEU A 14 -3.009 8.724 -6.851 1.00 0.32 O ATOM 207 CB LEU A 14 -4.113 11.346 -7.973 1.00 0.41 C ATOM 208 CG LEU A 14 -5.435 10.551 -7.934 1.00 1.71 C ATOM 209 CD1 LEU A 14 -5.649 9.788 -6.619 1.00 2.58 C ATOM 210 CD2 LEU A 14 -6.614 11.517 -8.097 1.00 2.59 C ATOM 0 H LEU A 14 -3.225 11.131 -10.302 1.00 0.30 H new ATOM 0 HA LEU A 14 -2.043 10.965 -7.683 1.00 0.30 H new ATOM 0 HB2 LEU A 14 -3.967 11.803 -6.994 1.00 0.41 H new ATOM 0 HB3 LEU A 14 -4.230 12.158 -8.690 1.00 0.41 H new ATOM 0 HG LEU A 14 -5.377 9.825 -8.745 1.00 1.71 H new ATOM 0 HD11 LEU A 14 -6.597 9.251 -6.660 1.00 2.58 H new ATOM 0 HD12 LEU A 14 -4.835 9.077 -6.474 1.00 2.58 H new ATOM 0 HD13 LEU A 14 -5.667 10.493 -5.788 1.00 2.58 H new ATOM 0 HD21 LEU A 14 -7.549 10.958 -8.070 1.00 2.59 H new ATOM 0 HD22 LEU A 14 -6.603 12.245 -7.286 1.00 2.59 H new ATOM 0 HD23 LEU A 14 -6.530 12.036 -9.052 1.00 2.59 H new ATOM 235 N ARG A 16 -0.274 7.401 -8.079 1.00 0.33 N ATOM 236 CA ARG A 16 0.877 7.304 -7.188 1.00 0.35 C ATOM 237 C ARG A 16 0.562 7.750 -5.754 1.00 0.37 C ATOM 238 O ARG A 16 1.461 7.879 -4.937 1.00 0.66 O ATOM 239 CB ARG A 16 2.093 8.034 -7.778 1.00 0.44 C ATOM 240 CG ARG A 16 3.016 7.050 -8.502 1.00 0.66 C ATOM 241 CD ARG A 16 2.354 6.360 -9.696 1.00 0.63 C ATOM 242 NE ARG A 16 3.365 5.661 -10.500 1.00 0.94 N ATOM 243 CZ ARG A 16 3.144 5.053 -11.671 1.00 1.31 C ATOM 244 NH1 ARG A 16 1.901 4.932 -12.136 1.00 2.01 N ATOM 245 NH2 ARG A 16 4.169 4.570 -12.376 1.00 1.61 N ATOM 0 HA ARG A 16 1.134 6.248 -7.111 1.00 0.35 H new ATOM 0 HB2 ARG A 16 1.759 8.805 -8.472 1.00 0.44 H new ATOM 0 HB3 ARG A 16 2.642 8.538 -6.983 1.00 0.44 H new ATOM 0 HG2 ARG A 16 3.903 7.582 -8.846 1.00 0.66 H new ATOM 0 HG3 ARG A 16 3.353 6.292 -7.795 1.00 0.66 H new ATOM 0 HD2 ARG A 16 1.603 5.652 -9.346 1.00 0.63 H new ATOM 0 HD3 ARG A 16 1.836 7.097 -10.310 1.00 0.63 H new ATOM 0 HE ARG A 16 4.317 5.637 -10.134 1.00 0.94 H new ATOM 0 HH11 ARG A 16 1.117 5.303 -11.599 1.00 2.01 H new ATOM 0 HH12 ARG A 16 1.733 4.468 -13.029 1.00 2.01 H new ATOM 0 HH21 ARG A 16 5.121 4.664 -12.022 1.00 1.61 H new ATOM 0 HH22 ARG A 16 4.000 4.106 -13.269 1.00 1.61 H new ATOM 259 N GLU A 17 -0.713 7.920 -5.426 1.00 0.24 N ATOM 260 CA GLU A 17 -1.259 8.143 -4.104 1.00 0.28 C ATOM 261 C GLU A 17 -2.171 6.947 -3.802 1.00 0.31 C ATOM 262 O GLU A 17 -1.876 6.061 -3.009 1.00 0.33 O ATOM 263 CB GLU A 17 -1.962 9.508 -4.088 1.00 0.39 C ATOM 264 CG GLU A 17 -1.446 10.453 -3.001 1.00 0.45 C ATOM 265 CD GLU A 17 -1.961 10.053 -1.623 1.00 2.37 C ATOM 266 OE1 GLU A 17 -1.441 9.045 -1.103 1.00 3.97 O ATOM 267 OE2 GLU A 17 -2.877 10.743 -1.127 1.00 2.98 O ATOM 0 H GLU A 17 -1.444 7.903 -6.137 1.00 0.24 H new ATOM 0 HA GLU A 17 -0.506 8.193 -3.317 1.00 0.28 H new ATOM 0 HB2 GLU A 17 -1.835 9.984 -5.061 1.00 0.39 H new ATOM 0 HB3 GLU A 17 -3.032 9.354 -3.946 1.00 0.39 H new ATOM 0 HG2 GLU A 17 -0.356 10.447 -2.999 1.00 0.45 H new ATOM 0 HG3 GLU A 17 -1.758 11.473 -3.226 1.00 0.45 H new ATOM 274 N VAL A 18 -3.247 6.799 -4.557 1.00 0.35 N ATOM 275 CA VAL A 18 -4.277 5.824 -4.178 1.00 0.43 C ATOM 276 C VAL A 18 -3.874 4.393 -4.537 1.00 0.43 C ATOM 277 O VAL A 18 -4.567 3.451 -4.165 1.00 0.51 O ATOM 278 CB VAL A 18 -5.646 6.201 -4.789 1.00 0.53 C ATOM 279 CG1 VAL A 18 -6.193 5.272 -5.889 1.00 0.59 C ATOM 280 CG2 VAL A 18 -6.704 6.222 -3.692 1.00 0.64 C ATOM 0 H VAL A 18 -3.435 7.321 -5.413 1.00 0.35 H new ATOM 0 HA VAL A 18 -4.374 5.858 -3.093 1.00 0.43 H new ATOM 0 HB VAL A 18 -5.456 7.168 -5.254 1.00 0.53 H new ATOM 0 HG11 VAL A 18 -7.157 5.645 -6.234 1.00 0.59 H new ATOM 0 HG12 VAL A 18 -5.494 5.246 -6.725 1.00 0.59 H new ATOM 0 HG13 VAL A 18 -6.316 4.266 -5.488 1.00 0.59 H new ATOM 0 HG21 VAL A 18 -7.669 6.488 -4.123 1.00 0.64 H new ATOM 0 HG22 VAL A 18 -6.771 5.236 -3.232 1.00 0.64 H new ATOM 0 HG23 VAL A 18 -6.429 6.957 -2.936 1.00 0.64 H new ATOM 290 N LEU A 19 -2.753 4.213 -5.234 1.00 0.39 N ATOM 291 CA LEU A 19 -2.197 2.921 -5.567 1.00 0.44 C ATOM 292 C LEU A 19 -0.818 2.771 -4.957 1.00 0.39 C ATOM 293 O LEU A 19 -0.541 1.722 -4.405 1.00 0.41 O ATOM 294 CB LEU A 19 -2.210 2.716 -7.081 1.00 0.52 C ATOM 295 CG LEU A 19 -2.180 1.232 -7.470 1.00 0.61 C ATOM 296 CD1 LEU A 19 -2.983 1.039 -8.759 1.00 0.75 C ATOM 297 CD2 LEU A 19 -0.751 0.732 -7.704 1.00 0.69 C ATOM 0 H LEU A 19 -2.197 4.991 -5.589 1.00 0.39 H new ATOM 0 HA LEU A 19 -2.815 2.131 -5.139 1.00 0.44 H new ATOM 0 HB2 LEU A 19 -3.102 3.181 -7.500 1.00 0.52 H new ATOM 0 HB3 LEU A 19 -1.350 3.222 -7.521 1.00 0.52 H new ATOM 0 HG LEU A 19 -2.611 0.661 -6.648 1.00 0.61 H new ATOM 0 HD11 LEU A 19 -2.967 -0.013 -9.043 1.00 0.75 H new ATOM 0 HD12 LEU A 19 -4.013 1.356 -8.597 1.00 0.75 H new ATOM 0 HD13 LEU A 19 -2.541 1.637 -9.556 1.00 0.75 H new ATOM 0 HD21 LEU A 19 -0.775 -0.323 -7.977 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -0.292 1.305 -8.510 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -0.168 0.857 -6.792 1.00 0.69 H new ATOM 309 N GLU A 20 0.058 3.773 -5.020 1.00 0.36 N ATOM 310 CA GLU A 20 1.360 3.644 -4.381 1.00 0.36 C ATOM 311 C GLU A 20 1.223 3.720 -2.869 1.00 0.29 C ATOM 312 O GLU A 20 1.769 2.877 -2.169 1.00 0.32 O ATOM 313 CB GLU A 20 2.372 4.680 -4.878 1.00 0.43 C ATOM 314 CG GLU A 20 3.801 4.147 -4.711 1.00 0.63 C ATOM 315 CD GLU A 20 4.846 5.155 -5.196 1.00 1.92 C ATOM 316 OE1 GLU A 20 5.034 5.229 -6.432 1.00 2.90 O ATOM 317 OE2 GLU A 20 5.452 5.822 -4.330 1.00 3.12 O ATOM 0 H GLU A 20 -0.106 4.661 -5.495 1.00 0.36 H new ATOM 0 HA GLU A 20 1.749 2.664 -4.659 1.00 0.36 H new ATOM 0 HB2 GLU A 20 2.182 4.911 -5.926 1.00 0.43 H new ATOM 0 HB3 GLU A 20 2.255 5.610 -4.321 1.00 0.43 H new ATOM 0 HG2 GLU A 20 3.981 3.914 -3.662 1.00 0.63 H new ATOM 0 HG3 GLU A 20 3.909 3.216 -5.268 1.00 0.63 H new ATOM 324 N MET A 21 0.499 4.712 -2.352 1.00 0.26 N ATOM 325 CA MET A 21 0.328 4.882 -0.923 1.00 0.28 C ATOM 326 C MET A 21 -0.577 3.786 -0.403 1.00 0.27 C ATOM 327 O MET A 21 -0.275 3.201 0.624 1.00 0.29 O ATOM 328 CB MET A 21 -0.255 6.257 -0.573 1.00 0.37 C ATOM 329 CG MET A 21 0.694 7.047 0.325 1.00 0.58 C ATOM 330 SD MET A 21 2.292 7.422 -0.451 1.00 2.71 S ATOM 331 CE MET A 21 1.711 8.054 -2.051 1.00 3.07 C ATOM 0 H MET A 21 0.019 5.414 -2.915 1.00 0.26 H new ATOM 0 HA MET A 21 1.308 4.819 -0.451 1.00 0.28 H new ATOM 0 HB2 MET A 21 -0.445 6.818 -1.488 1.00 0.37 H new ATOM 0 HB3 MET A 21 -1.214 6.131 -0.071 1.00 0.37 H new ATOM 0 HG2 MET A 21 0.213 7.981 0.614 1.00 0.58 H new ATOM 0 HG3 MET A 21 0.869 6.482 1.240 1.00 0.58 H new ATOM 0 HE1 MET A 21 2.543 8.514 -2.584 1.00 3.07 H new ATOM 0 HE2 MET A 21 1.311 7.231 -2.643 1.00 3.07 H new ATOM 0 HE3 MET A 21 0.930 8.797 -1.887 1.00 3.07 H new ATOM 341 N ALA A 22 -1.681 3.485 -1.091 1.00 0.30 N ATOM 342 CA ALA A 22 -2.537 2.393 -0.638 1.00 0.35 C ATOM 343 C ALA A 22 -1.775 1.066 -0.648 1.00 0.32 C ATOM 344 O ALA A 22 -1.829 0.303 0.314 1.00 0.33 O ATOM 345 CB ALA A 22 -3.796 2.292 -1.497 1.00 0.45 C ATOM 0 H ALA A 22 -1.994 3.965 -1.935 1.00 0.30 H new ATOM 0 HA ALA A 22 -2.840 2.609 0.387 1.00 0.35 H new ATOM 0 HB1 ALA A 22 -4.416 1.471 -1.138 1.00 0.45 H new ATOM 0 HB2 ALA A 22 -4.356 3.225 -1.433 1.00 0.45 H new ATOM 0 HB3 ALA A 22 -3.515 2.108 -2.534 1.00 0.45 H new ATOM 351 N ARG A 23 -1.064 0.765 -1.739 1.00 0.32 N ATOM 352 CA ARG A 23 -0.352 -0.499 -1.849 1.00 0.36 C ATOM 353 C ARG A 23 0.753 -0.569 -0.813 1.00 0.29 C ATOM 354 O ARG A 23 1.015 -1.645 -0.298 1.00 0.32 O ATOM 355 CB ARG A 23 0.223 -0.705 -3.255 1.00 0.46 C ATOM 356 CG ARG A 23 0.965 -2.035 -3.361 1.00 1.39 C ATOM 357 CD ARG A 23 1.418 -2.283 -4.801 1.00 1.70 C ATOM 358 NE ARG A 23 2.298 -3.458 -4.891 1.00 2.35 N ATOM 359 CZ ARG A 23 1.902 -4.738 -4.867 1.00 2.85 C ATOM 360 NH1 ARG A 23 0.608 -5.041 -4.759 1.00 3.33 N ATOM 361 NH2 ARG A 23 2.807 -5.716 -4.947 1.00 3.93 N ATOM 0 H ARG A 23 -0.970 1.378 -2.549 1.00 0.32 H new ATOM 0 HA ARG A 23 -1.067 -1.300 -1.665 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -0.583 -0.677 -3.988 1.00 0.46 H new ATOM 0 HB3 ARG A 23 0.902 0.113 -3.496 1.00 0.46 H new ATOM 0 HG2 ARG A 23 1.830 -2.030 -2.697 1.00 1.39 H new ATOM 0 HG3 ARG A 23 0.316 -2.847 -3.033 1.00 1.39 H new ATOM 0 HD2 ARG A 23 0.546 -2.430 -5.438 1.00 1.70 H new ATOM 0 HD3 ARG A 23 1.942 -1.404 -5.176 1.00 1.70 H new ATOM 0 HE ARG A 23 3.299 -3.283 -4.980 1.00 2.35 H new ATOM 0 HH11 ARG A 23 -0.086 -4.297 -4.694 1.00 3.33 H new ATOM 0 HH12 ARG A 23 0.313 -6.017 -4.741 1.00 3.33 H new ATOM 0 HH21 ARG A 23 3.798 -5.488 -5.026 1.00 3.93 H new ATOM 0 HH22 ARG A 23 2.507 -6.691 -4.929 1.00 3.93 H new ATOM 375 N ALA A 24 1.438 0.538 -0.548 1.00 0.25 N ATOM 376 CA ALA A 24 2.534 0.602 0.393 1.00 0.26 C ATOM 377 C ALA A 24 2.015 0.380 1.801 1.00 0.23 C ATOM 378 O ALA A 24 2.557 -0.448 2.511 1.00 0.24 O ATOM 379 CB ALA A 24 3.253 1.946 0.306 1.00 0.32 C ATOM 0 H ALA A 24 1.237 1.432 -0.995 1.00 0.25 H new ATOM 0 HA ALA A 24 3.249 -0.182 0.143 1.00 0.26 H new ATOM 0 HB1 ALA A 24 4.073 1.967 1.024 1.00 0.32 H new ATOM 0 HB2 ALA A 24 3.649 2.082 -0.700 1.00 0.32 H new ATOM 0 HB3 ALA A 24 2.552 2.749 0.532 1.00 0.32 H new ATOM 385 N GLU A 25 0.969 1.096 2.209 1.00 0.25 N ATOM 386 CA GLU A 25 0.347 0.971 3.517 1.00 0.31 C ATOM 387 C GLU A 25 -0.152 -0.454 3.704 1.00 0.29 C ATOM 388 O GLU A 25 -0.057 -1.006 4.789 1.00 0.32 O ATOM 389 CB GLU A 25 -0.796 1.980 3.669 1.00 0.40 C ATOM 390 CG GLU A 25 -1.255 2.058 5.132 1.00 0.59 C ATOM 391 CD GLU A 25 -2.490 2.946 5.294 1.00 1.62 C ATOM 392 OE1 GLU A 25 -3.536 2.581 4.713 1.00 2.60 O ATOM 393 OE2 GLU A 25 -2.372 3.970 6.002 1.00 2.68 O ATOM 0 H GLU A 25 0.522 1.798 1.619 1.00 0.25 H new ATOM 0 HA GLU A 25 1.084 1.190 4.290 1.00 0.31 H new ATOM 0 HB2 GLU A 25 -0.468 2.963 3.332 1.00 0.40 H new ATOM 0 HB3 GLU A 25 -1.633 1.688 3.034 1.00 0.40 H new ATOM 0 HG2 GLU A 25 -1.478 1.055 5.497 1.00 0.59 H new ATOM 0 HG3 GLU A 25 -0.444 2.448 5.747 1.00 0.59 H new ATOM 400 N GLN A 26 -0.642 -1.087 2.643 1.00 0.29 N ATOM 401 CA GLN A 26 -1.017 -2.482 2.670 1.00 0.34 C ATOM 402 C GLN A 26 0.211 -3.356 2.847 1.00 0.28 C ATOM 403 O GLN A 26 0.207 -4.255 3.677 1.00 0.31 O ATOM 404 CB GLN A 26 -1.815 -2.848 1.414 1.00 0.45 C ATOM 405 CG GLN A 26 -2.077 -4.357 1.301 1.00 0.59 C ATOM 406 CD GLN A 26 -2.936 -4.681 0.083 1.00 1.57 C ATOM 407 OE1 GLN A 26 -2.513 -4.500 -1.054 1.00 2.87 O ATOM 408 NE2 GLN A 26 -4.145 -5.186 0.291 1.00 2.40 N ATOM 0 H GLN A 26 -0.788 -0.637 1.739 1.00 0.29 H new ATOM 0 HA GLN A 26 -1.667 -2.661 3.526 1.00 0.34 H new ATOM 0 HB2 GLN A 26 -2.767 -2.317 1.425 1.00 0.45 H new ATOM 0 HB3 GLN A 26 -1.272 -2.510 0.531 1.00 0.45 H new ATOM 0 HG2 GLN A 26 -1.128 -4.889 1.231 1.00 0.59 H new ATOM 0 HG3 GLN A 26 -2.575 -4.710 2.204 1.00 0.59 H new ATOM 0 HE21 GLN A 26 -4.481 -5.330 1.243 1.00 2.40 H new ATOM 0 HE22 GLN A 26 -4.739 -5.430 -0.501 1.00 2.40 H new ATOM 417 N LEU A 27 1.273 -3.124 2.083 1.00 0.25 N ATOM 418 CA LEU A 27 2.457 -3.956 2.178 1.00 0.26 C ATOM 419 C LEU A 27 3.182 -3.683 3.485 1.00 0.25 C ATOM 420 O LEU A 27 3.969 -4.512 3.912 1.00 0.34 O ATOM 421 CB LEU A 27 3.379 -3.704 0.976 1.00 0.31 C ATOM 422 CG LEU A 27 3.321 -4.855 -0.047 1.00 0.47 C ATOM 423 CD1 LEU A 27 2.969 -4.340 -1.441 1.00 0.90 C ATOM 424 CD2 LEU A 27 4.661 -5.589 -0.106 1.00 0.86 C ATOM 0 H LEU A 27 1.334 -2.371 1.397 1.00 0.25 H new ATOM 0 HA LEU A 27 2.159 -5.004 2.164 1.00 0.26 H new ATOM 0 HB2 LEU A 27 3.093 -2.772 0.489 1.00 0.31 H new ATOM 0 HB3 LEU A 27 4.404 -3.580 1.325 1.00 0.31 H new ATOM 0 HG LEU A 27 2.542 -5.543 0.281 1.00 0.47 H new ATOM 0 HD11 LEU A 27 2.936 -5.176 -2.140 1.00 0.90 H new ATOM 0 HD12 LEU A 27 1.995 -3.851 -1.413 1.00 0.90 H new ATOM 0 HD13 LEU A 27 3.725 -3.625 -1.766 1.00 0.90 H new ATOM 0 HD21 LEU A 27 4.601 -6.398 -0.834 1.00 0.86 H new ATOM 0 HD22 LEU A 27 5.445 -4.892 -0.402 1.00 0.86 H new ATOM 0 HD23 LEU A 27 4.894 -6.001 0.876 1.00 0.86 H new ATOM 436 N ALA A 28 2.936 -2.543 4.122 1.00 0.22 N ATOM 437 CA ALA A 28 3.657 -2.097 5.299 1.00 0.28 C ATOM 438 C ALA A 28 2.962 -2.677 6.516 1.00 0.28 C ATOM 439 O ALA A 28 3.587 -3.321 7.353 1.00 0.30 O ATOM 440 CB ALA A 28 3.693 -0.568 5.358 1.00 0.34 C ATOM 0 H ALA A 28 2.211 -1.891 3.823 1.00 0.22 H new ATOM 0 HA ALA A 28 4.691 -2.440 5.266 1.00 0.28 H new ATOM 0 HB1 ALA A 28 4.238 -0.251 6.247 1.00 0.34 H new ATOM 0 HB2 ALA A 28 4.192 -0.181 4.470 1.00 0.34 H new ATOM 0 HB3 ALA A 28 2.675 -0.181 5.399 1.00 0.34 H new ATOM 446 N GLN A 29 1.645 -2.506 6.580 1.00 0.31 N ATOM 447 CA GLN A 29 0.811 -3.138 7.578 1.00 0.36 C ATOM 448 C GLN A 29 0.984 -4.646 7.483 1.00 0.30 C ATOM 449 O GLN A 29 1.102 -5.309 8.501 1.00 0.32 O ATOM 450 CB GLN A 29 -0.654 -2.728 7.403 1.00 0.46 C ATOM 451 CG GLN A 29 -1.529 -3.370 8.492 1.00 0.57 C ATOM 452 CD GLN A 29 -2.993 -2.956 8.395 1.00 1.50 C ATOM 453 OE1 GLN A 29 -3.324 -1.867 7.949 1.00 2.70 O ATOM 454 NE2 GLN A 29 -3.907 -3.818 8.826 1.00 2.08 N ATOM 0 H GLN A 29 1.127 -1.916 5.929 1.00 0.31 H new ATOM 0 HA GLN A 29 1.116 -2.809 8.572 1.00 0.36 H new ATOM 0 HB2 GLN A 29 -0.742 -1.643 7.451 1.00 0.46 H new ATOM 0 HB3 GLN A 29 -1.008 -3.033 6.418 1.00 0.46 H new ATOM 0 HG2 GLN A 29 -1.457 -4.455 8.416 1.00 0.57 H new ATOM 0 HG3 GLN A 29 -1.142 -3.093 9.473 1.00 0.57 H new ATOM 0 HE21 GLN A 29 -3.619 -4.724 9.196 1.00 2.08 H new ATOM 0 HE22 GLN A 29 -4.897 -3.574 8.787 1.00 2.08 H new ATOM 463 N GLN A 30 1.019 -5.205 6.276 1.00 0.27 N ATOM 464 CA GLN A 30 1.066 -6.644 6.086 1.00 0.29 C ATOM 465 C GLN A 30 2.506 -7.140 6.081 1.00 0.26 C ATOM 466 O GLN A 30 2.741 -8.338 6.069 1.00 0.43 O ATOM 467 CB GLN A 30 0.332 -7.026 4.795 1.00 0.40 C ATOM 468 CG GLN A 30 -0.254 -8.443 4.827 1.00 0.55 C ATOM 469 CD GLN A 30 -1.562 -8.486 5.617 1.00 2.09 C ATOM 470 OE1 GLN A 30 -1.633 -8.037 6.754 1.00 3.59 O ATOM 471 NE2 GLN A 30 -2.629 -9.013 5.030 1.00 2.65 N ATOM 0 H GLN A 30 1.015 -4.671 5.407 1.00 0.27 H new ATOM 0 HA GLN A 30 0.559 -7.130 6.920 1.00 0.29 H new ATOM 0 HB2 GLN A 30 -0.472 -6.312 4.617 1.00 0.40 H new ATOM 0 HB3 GLN A 30 1.022 -6.945 3.955 1.00 0.40 H new ATOM 0 HG2 GLN A 30 -0.430 -8.789 3.808 1.00 0.55 H new ATOM 0 HG3 GLN A 30 0.467 -9.127 5.275 1.00 0.55 H new ATOM 0 HE21 GLN A 30 -2.559 -9.384 4.083 1.00 2.65 H new ATOM 0 HE22 GLN A 30 -3.520 -9.047 5.526 1.00 2.65 H new ATOM 480 N ALA A 31 3.481 -6.240 6.127 1.00 0.21 N ATOM 481 CA ALA A 31 4.870 -6.584 6.344 1.00 0.26 C ATOM 482 C ALA A 31 5.095 -6.733 7.834 1.00 0.24 C ATOM 483 O ALA A 31 5.608 -7.745 8.273 1.00 0.27 O ATOM 484 CB ALA A 31 5.810 -5.511 5.796 1.00 0.33 C ATOM 0 H ALA A 31 3.321 -5.239 6.012 1.00 0.21 H new ATOM 0 HA ALA A 31 5.087 -7.514 5.818 1.00 0.26 H new ATOM 0 HB1 ALA A 31 6.844 -5.805 5.978 1.00 0.33 H new ATOM 0 HB2 ALA A 31 5.648 -5.398 4.724 1.00 0.33 H new ATOM 0 HB3 ALA A 31 5.610 -4.563 6.295 1.00 0.33 H new ATOM 490 N HIS A 32 4.763 -5.716 8.620 1.00 0.26 N ATOM 491 CA HIS A 32 5.101 -5.657 10.023 1.00 0.32 C ATOM 492 C HIS A 32 4.118 -6.500 10.806 1.00 0.28 C ATOM 493 O HIS A 32 4.523 -7.179 11.736 1.00 0.30 O ATOM 494 CB HIS A 32 5.104 -4.206 10.528 1.00 0.45 C ATOM 495 CG HIS A 32 6.380 -3.813 11.233 1.00 0.63 C ATOM 496 ND1 HIS A 32 6.874 -2.531 11.336 1.00 0.96 N ATOM 497 CD2 HIS A 32 7.254 -4.644 11.885 1.00 0.94 C ATOM 498 CE1 HIS A 32 8.027 -2.596 12.025 1.00 1.01 C ATOM 499 NE2 HIS A 32 8.302 -3.862 12.374 1.00 0.97 N ATOM 0 H HIS A 32 4.245 -4.902 8.289 1.00 0.26 H new ATOM 0 HA HIS A 32 6.107 -6.052 10.166 1.00 0.32 H new ATOM 0 HB2 HIS A 32 4.945 -3.536 9.683 1.00 0.45 H new ATOM 0 HB3 HIS A 32 4.265 -4.066 11.209 1.00 0.45 H new ATOM 0 HD2 HIS A 32 7.150 -5.713 12.000 1.00 0.94 H new ATOM 0 HE1 HIS A 32 8.647 -1.745 12.265 1.00 1.01 H new ATOM 0 HE2 HIS A 32 9.116 -4.189 12.894 1.00 0.97 H new ATOM 507 N SER A 33 2.840 -6.486 10.428 1.00 0.28 N ATOM 508 CA SER A 33 1.864 -7.394 11.013 1.00 0.33 C ATOM 509 C SER A 33 2.299 -8.820 10.714 1.00 0.28 C ATOM 510 O SER A 33 2.498 -9.613 11.631 1.00 0.30 O ATOM 511 CB SER A 33 0.441 -7.105 10.517 1.00 0.43 C ATOM 512 OG SER A 33 -0.509 -7.815 11.284 1.00 0.58 O ATOM 0 H SER A 33 2.461 -5.856 9.721 1.00 0.28 H new ATOM 0 HA SER A 33 1.830 -7.247 12.092 1.00 0.33 H new ATOM 0 HB2 SER A 33 0.239 -6.036 10.578 1.00 0.43 H new ATOM 0 HB3 SER A 33 0.352 -7.386 9.468 1.00 0.43 H new ATOM 0 HG SER A 33 -1.410 -7.617 10.954 1.00 0.58 H new ATOM 518 N ASN A 34 2.514 -9.141 9.436 1.00 0.26 N ATOM 519 CA ASN A 34 2.876 -10.512 9.084 1.00 0.28 C ATOM 520 C ASN A 34 4.190 -10.927 9.728 1.00 0.26 C ATOM 521 O ASN A 34 4.325 -12.057 10.158 1.00 0.34 O ATOM 522 CB ASN A 34 2.969 -10.724 7.575 1.00 0.38 C ATOM 523 CG ASN A 34 3.209 -12.193 7.258 1.00 0.73 C ATOM 524 OD1 ASN A 34 2.387 -13.039 7.578 1.00 1.07 O ATOM 525 ND2 ASN A 34 4.330 -12.522 6.628 1.00 1.44 N ATOM 0 H ASN A 34 2.446 -8.493 8.652 1.00 0.26 H new ATOM 0 HA ASN A 34 2.071 -11.138 9.469 1.00 0.28 H new ATOM 0 HB2 ASN A 34 2.049 -10.388 7.097 1.00 0.38 H new ATOM 0 HB3 ASN A 34 3.779 -10.120 7.166 1.00 0.38 H new ATOM 0 HD21 ASN A 34 4.520 -13.498 6.401 1.00 1.44 H new ATOM 0 HD22 ASN A 34 5.002 -11.799 6.371 1.00 1.44 H new ATOM 532 N ARG A 35 5.173 -10.038 9.792 1.00 0.25 N ATOM 533 CA ARG A 35 6.486 -10.314 10.327 1.00 0.38 C ATOM 534 C ARG A 35 6.407 -10.458 11.822 1.00 0.40 C ATOM 535 O ARG A 35 7.167 -11.245 12.340 1.00 0.51 O ATOM 536 CB ARG A 35 7.523 -9.239 9.974 1.00 0.50 C ATOM 537 CG ARG A 35 8.005 -9.367 8.524 1.00 1.89 C ATOM 538 CD ARG A 35 8.749 -8.099 8.086 1.00 2.62 C ATOM 539 NE ARG A 35 10.105 -8.032 8.652 1.00 2.60 N ATOM 540 CZ ARG A 35 10.957 -7.011 8.487 1.00 3.06 C ATOM 541 NH1 ARG A 35 10.557 -5.900 7.867 1.00 3.70 N ATOM 542 NH2 ARG A 35 12.210 -7.104 8.933 1.00 3.62 N ATOM 0 H ARG A 35 5.068 -9.079 9.461 1.00 0.25 H new ATOM 0 HA ARG A 35 6.820 -11.244 9.867 1.00 0.38 H new ATOM 0 HB2 ARG A 35 7.089 -8.251 10.127 1.00 0.50 H new ATOM 0 HB3 ARG A 35 8.375 -9.320 10.649 1.00 0.50 H new ATOM 0 HG2 ARG A 35 8.662 -10.231 8.429 1.00 1.89 H new ATOM 0 HG3 ARG A 35 7.153 -9.540 7.866 1.00 1.89 H new ATOM 0 HD2 ARG A 35 8.809 -8.071 6.998 1.00 2.62 H new ATOM 0 HD3 ARG A 35 8.183 -7.221 8.397 1.00 2.62 H new ATOM 0 HE ARG A 35 10.421 -8.823 9.213 1.00 2.60 H new ATOM 0 HH11 ARG A 35 9.601 -5.827 7.518 1.00 3.70 H new ATOM 0 HH12 ARG A 35 11.207 -5.124 7.742 1.00 3.70 H new ATOM 0 HH21 ARG A 35 12.523 -7.954 9.402 1.00 3.62 H new ATOM 0 HH22 ARG A 35 12.856 -6.325 8.806 1.00 3.62 H new ATOM 556 N LYS A 36 5.545 -9.733 12.531 1.00 0.39 N ATOM 557 CA LYS A 36 5.459 -9.900 13.977 1.00 0.48 C ATOM 558 C LYS A 36 4.779 -11.226 14.307 1.00 0.33 C ATOM 559 O LYS A 36 5.210 -11.977 15.176 1.00 0.38 O ATOM 560 CB LYS A 36 4.752 -8.729 14.649 1.00 0.64 C ATOM 561 CG LYS A 36 5.419 -8.384 15.985 1.00 0.85 C ATOM 562 CD LYS A 36 4.458 -7.612 16.894 1.00 1.36 C ATOM 563 CE LYS A 36 5.256 -6.719 17.850 1.00 1.92 C ATOM 564 NZ LYS A 36 4.396 -6.130 18.899 1.00 2.51 N ATOM 0 H LYS A 36 4.909 -9.039 12.138 1.00 0.39 H new ATOM 0 HA LYS A 36 6.473 -9.917 14.376 1.00 0.48 H new ATOM 0 HB2 LYS A 36 4.773 -7.860 13.992 1.00 0.64 H new ATOM 0 HB3 LYS A 36 3.704 -8.978 14.814 1.00 0.64 H new ATOM 0 HG2 LYS A 36 5.740 -9.299 16.483 1.00 0.85 H new ATOM 0 HG3 LYS A 36 6.314 -7.788 15.806 1.00 0.85 H new ATOM 0 HD2 LYS A 36 3.782 -7.004 16.292 1.00 1.36 H new ATOM 0 HD3 LYS A 36 3.841 -8.308 17.462 1.00 1.36 H new ATOM 0 HE2 LYS A 36 6.049 -7.303 18.316 1.00 1.92 H new ATOM 0 HE3 LYS A 36 5.738 -5.921 17.285 1.00 1.92 H new ATOM 0 HZ1 LYS A 36 4.972 -5.533 19.526 1.00 2.51 H new ATOM 0 HZ2 LYS A 36 3.654 -5.552 18.455 1.00 2.51 H new ATOM 0 HZ3 LYS A 36 3.956 -6.891 19.455 1.00 2.51 H new ATOM 578 N LEU A 37 3.682 -11.507 13.609 1.00 0.28 N ATOM 579 CA LEU A 37 2.887 -12.708 13.821 1.00 0.36 C ATOM 580 C LEU A 37 3.724 -13.936 13.461 1.00 0.33 C ATOM 581 O LEU A 37 3.791 -14.909 14.209 1.00 0.40 O ATOM 582 CB LEU A 37 1.597 -12.617 12.985 1.00 0.53 C ATOM 583 CG LEU A 37 0.632 -11.524 13.491 1.00 1.95 C ATOM 584 CD1 LEU A 37 -0.413 -11.181 12.426 1.00 2.74 C ATOM 585 CD2 LEU A 37 -0.103 -11.976 14.757 1.00 2.66 C ATOM 0 H LEU A 37 3.318 -10.900 12.874 1.00 0.28 H new ATOM 0 HA LEU A 37 2.597 -12.800 14.868 1.00 0.36 H new ATOM 0 HB2 LEU A 37 1.856 -12.414 11.946 1.00 0.53 H new ATOM 0 HB3 LEU A 37 1.089 -13.581 13.004 1.00 0.53 H new ATOM 0 HG LEU A 37 1.238 -10.645 13.713 1.00 1.95 H new ATOM 0 HD11 LEU A 37 -1.081 -10.408 12.807 1.00 2.74 H new ATOM 0 HD12 LEU A 37 0.088 -10.817 11.529 1.00 2.74 H new ATOM 0 HD13 LEU A 37 -0.991 -12.073 12.183 1.00 2.74 H new ATOM 0 HD21 LEU A 37 -0.775 -11.185 15.089 1.00 2.66 H new ATOM 0 HD22 LEU A 37 -0.680 -12.876 14.541 1.00 2.66 H new ATOM 0 HD23 LEU A 37 0.622 -12.189 15.542 1.00 2.66 H new ATOM 597 N MET A 38 4.398 -13.871 12.319 1.00 0.32 N ATOM 598 CA MET A 38 5.267 -14.915 11.801 1.00 0.44 C ATOM 599 C MET A 38 6.486 -15.048 12.689 1.00 0.48 C ATOM 600 O MET A 38 6.928 -16.158 12.963 1.00 0.60 O ATOM 601 CB MET A 38 5.690 -14.575 10.378 1.00 0.49 C ATOM 602 CG MET A 38 6.537 -15.679 9.747 1.00 0.70 C ATOM 603 SD MET A 38 7.109 -15.281 8.076 1.00 1.98 S ATOM 604 CE MET A 38 8.266 -16.656 7.855 1.00 2.25 C ATOM 0 H MET A 38 4.351 -13.057 11.706 1.00 0.32 H new ATOM 0 HA MET A 38 4.728 -15.863 11.792 1.00 0.44 H new ATOM 0 HB2 MET A 38 4.803 -14.407 9.768 1.00 0.49 H new ATOM 0 HB3 MET A 38 6.256 -13.643 10.382 1.00 0.49 H new ATOM 0 HG2 MET A 38 7.401 -15.872 10.383 1.00 0.70 H new ATOM 0 HG3 MET A 38 5.954 -16.600 9.714 1.00 0.70 H new ATOM 0 HE1 MET A 38 8.729 -16.587 6.870 1.00 2.25 H new ATOM 0 HE2 MET A 38 9.038 -16.609 8.623 1.00 2.25 H new ATOM 0 HE3 MET A 38 7.729 -17.601 7.938 1.00 2.25 H new ATOM 614 N GLU A 39 7.019 -13.916 13.144 1.00 0.44 N ATOM 615 CA GLU A 39 8.143 -13.919 14.083 1.00 0.54 C ATOM 616 C GLU A 39 7.781 -14.729 15.325 1.00 0.54 C ATOM 617 O GLU A 39 8.655 -15.337 15.938 1.00 0.67 O ATOM 618 CB GLU A 39 8.557 -12.481 14.419 1.00 0.63 C ATOM 619 CG GLU A 39 9.547 -12.310 15.572 1.00 0.93 C ATOM 620 CD GLU A 39 9.929 -10.832 15.708 1.00 1.78 C ATOM 621 OE1 GLU A 39 9.019 -10.023 16.006 1.00 2.57 O ATOM 622 OE2 GLU A 39 11.122 -10.521 15.493 1.00 2.71 O ATOM 0 H GLU A 39 6.693 -12.986 12.880 1.00 0.44 H new ATOM 0 HA GLU A 39 9.006 -14.400 13.623 1.00 0.54 H new ATOM 0 HB2 GLU A 39 8.992 -12.033 13.526 1.00 0.63 H new ATOM 0 HB3 GLU A 39 7.657 -11.913 14.654 1.00 0.63 H new ATOM 0 HG2 GLU A 39 9.104 -12.668 16.501 1.00 0.93 H new ATOM 0 HG3 GLU A 39 10.438 -12.911 15.391 1.00 0.93 H new ATOM 629 N ILE A 40 6.495 -14.772 15.687 1.00 0.44 N ATOM 630 CA ILE A 40 6.084 -15.578 16.826 1.00 0.49 C ATOM 631 C ILE A 40 6.152 -17.060 16.476 1.00 0.50 C ATOM 632 O ILE A 40 6.666 -17.864 17.253 1.00 0.57 O ATOM 633 CB ILE A 40 4.710 -15.127 17.365 1.00 0.52 C ATOM 634 CG1 ILE A 40 4.900 -14.679 18.824 1.00 0.63 C ATOM 635 CG2 ILE A 40 3.575 -16.161 17.279 1.00 0.54 C ATOM 636 CD1 ILE A 40 5.283 -15.832 19.764 1.00 0.70 C ATOM 0 H ILE A 40 5.742 -14.269 15.217 1.00 0.44 H new ATOM 0 HA ILE A 40 6.782 -15.422 17.648 1.00 0.49 H new ATOM 0 HB ILE A 40 4.379 -14.319 16.713 1.00 0.52 H new ATOM 0 HG12 ILE A 40 5.674 -13.913 18.865 1.00 0.63 H new ATOM 0 HG13 ILE A 40 3.978 -14.219 19.180 1.00 0.63 H new ATOM 0 HG21 ILE A 40 2.660 -15.732 17.687 1.00 0.54 H new ATOM 0 HG22 ILE A 40 3.413 -16.438 16.237 1.00 0.54 H new ATOM 0 HG23 ILE A 40 3.846 -17.048 17.852 1.00 0.54 H new ATOM 0 HD11 ILE A 40 5.402 -15.450 20.778 1.00 0.70 H new ATOM 0 HD12 ILE A 40 4.498 -16.588 19.751 1.00 0.70 H new ATOM 0 HD13 ILE A 40 6.221 -16.277 19.431 1.00 0.70 H new ATOM 648 N ILE A 41 5.626 -17.444 15.313 1.00 0.48 N ATOM 649 CA ILE A 41 5.652 -18.832 14.871 1.00 0.56 C ATOM 650 C ILE A 41 6.986 -19.114 14.165 1.00 0.66 C ATOM 651 O ILE A 41 7.036 -19.556 13.020 1.00 0.84 O ATOM 652 CB ILE A 41 4.380 -19.151 14.059 1.00 0.62 C ATOM 653 CG1 ILE A 41 4.297 -20.640 13.674 1.00 1.63 C ATOM 654 CG2 ILE A 41 4.181 -18.246 12.838 1.00 1.49 C ATOM 655 CD1 ILE A 41 3.188 -21.345 14.459 1.00 1.99 C ATOM 0 H ILE A 41 5.174 -16.806 14.658 1.00 0.48 H new ATOM 0 HA ILE A 41 5.620 -19.525 15.712 1.00 0.56 H new ATOM 0 HB ILE A 41 3.551 -18.932 14.732 1.00 0.62 H new ATOM 0 HG12 ILE A 41 4.107 -20.733 12.605 1.00 1.63 H new ATOM 0 HG13 ILE A 41 5.253 -21.125 13.872 1.00 1.63 H new ATOM 0 HG21 ILE A 41 3.266 -18.532 12.319 1.00 1.49 H new ATOM 0 HG22 ILE A 41 4.105 -17.208 13.163 1.00 1.49 H new ATOM 0 HG23 ILE A 41 5.030 -18.354 12.163 1.00 1.49 H new ATOM 0 HD11 ILE A 41 3.149 -22.395 14.170 1.00 1.99 H new ATOM 0 HD12 ILE A 41 3.394 -21.270 15.527 1.00 1.99 H new ATOM 0 HD13 ILE A 41 2.230 -20.872 14.240 1.00 1.99 H new