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=-0.00946 X(o=-0.0095,f=0) USER MOD Single : A 21 MET CE :methyl -171:sc= -1.6 (180deg=-1.93) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= 0.246 X(o=0.25,f=0) USER MOD Single : A 30 GLN : amide:sc= 0.56 K(o=0.56,f=0) USER MOD Single : A 32 HIS : no HE2:sc= -0.105 K(o=-0.11,f=-6.5!) 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 -2.215 10.372 -12.692 1.00 0.44 N ATOM 187 CA HIS A 13 -1.154 10.926 -11.866 1.00 0.42 C ATOM 188 C HIS A 13 -1.336 10.514 -10.402 1.00 0.34 C ATOM 189 O HIS A 13 -0.420 9.970 -9.785 1.00 0.37 O ATOM 190 CB HIS A 13 -1.093 12.447 -12.056 1.00 0.49 C ATOM 191 CG HIS A 13 0.034 13.126 -11.320 1.00 0.98 C ATOM 192 ND1 HIS A 13 -0.054 14.329 -10.655 1.00 2.64 N ATOM 193 CD2 HIS A 13 1.330 12.695 -11.232 1.00 1.54 C ATOM 194 CE1 HIS A 13 1.169 14.613 -10.176 1.00 2.76 C ATOM 195 NE2 HIS A 13 2.044 13.649 -10.501 1.00 1.86 N ATOM 0 HA HIS A 13 -0.192 10.520 -12.180 1.00 0.42 H new ATOM 0 HB2 HIS A 13 -0.997 12.664 -13.120 1.00 0.49 H new ATOM 0 HB3 HIS A 13 -2.038 12.879 -11.726 1.00 0.49 H new ATOM 0 HD2 HIS A 13 1.729 11.783 -11.651 1.00 1.54 H new ATOM 0 HE1 HIS A 13 1.414 15.497 -9.607 1.00 2.76 H new ATOM 0 HE2 HIS A 13 3.035 13.618 -10.262 1.00 1.86 H new ATOM 203 N LEU A 14 -2.521 10.751 -9.842 1.00 0.30 N ATOM 204 CA LEU A 14 -2.790 10.554 -8.425 1.00 0.28 C ATOM 205 C LEU A 14 -2.919 9.085 -8.061 1.00 0.30 C ATOM 206 O LEU A 14 -3.012 8.777 -6.881 1.00 0.33 O ATOM 207 CB LEU A 14 -3.995 11.392 -7.954 1.00 0.43 C ATOM 208 CG LEU A 14 -5.389 10.740 -8.066 1.00 1.58 C ATOM 209 CD1 LEU A 14 -5.795 9.891 -6.853 1.00 2.46 C ATOM 210 CD2 LEU A 14 -6.440 11.847 -8.217 1.00 2.41 C ATOM 0 H LEU A 14 -3.327 11.089 -10.368 1.00 0.30 H new ATOM 0 HA LEU A 14 -1.921 10.921 -7.879 1.00 0.28 H new ATOM 0 HB2 LEU A 14 -3.831 11.664 -6.911 1.00 0.43 H new ATOM 0 HB3 LEU A 14 -4.008 12.319 -8.527 1.00 0.43 H new ATOM 0 HG LEU A 14 -5.337 10.074 -8.927 1.00 1.58 H new ATOM 0 HD11 LEU A 14 -6.788 9.472 -7.018 1.00 2.46 H new ATOM 0 HD12 LEU A 14 -5.077 9.082 -6.719 1.00 2.46 H new ATOM 0 HD13 LEU A 14 -5.809 10.516 -5.960 1.00 2.46 H new ATOM 0 HD21 LEU A 14 -7.431 11.400 -8.297 1.00 2.41 H new ATOM 0 HD22 LEU A 14 -6.407 12.501 -7.346 1.00 2.41 H new ATOM 0 HD23 LEU A 14 -6.230 12.428 -9.115 1.00 2.41 H new ATOM 235 N ARG A 16 -0.444 7.307 -8.169 1.00 0.30 N ATOM 236 CA ARG A 16 0.744 7.208 -7.327 1.00 0.30 C ATOM 237 C ARG A 16 0.522 7.741 -5.908 1.00 0.35 C ATOM 238 O ARG A 16 1.470 7.960 -5.164 1.00 0.71 O ATOM 239 CB ARG A 16 1.959 7.855 -8.009 1.00 0.42 C ATOM 240 CG ARG A 16 2.802 6.803 -8.734 1.00 0.61 C ATOM 241 CD ARG A 16 2.002 6.076 -9.822 1.00 0.64 C ATOM 242 NE ARG A 16 2.899 5.496 -10.833 1.00 0.94 N ATOM 243 CZ ARG A 16 3.525 6.205 -11.782 1.00 1.69 C ATOM 244 NH1 ARG A 16 3.294 7.514 -11.900 1.00 3.13 N ATOM 245 NH2 ARG A 16 4.388 5.608 -12.606 1.00 1.89 N ATOM 0 HA ARG A 16 0.957 6.146 -7.207 1.00 0.30 H new ATOM 0 HB2 ARG A 16 1.623 8.610 -8.719 1.00 0.42 H new ATOM 0 HB3 ARG A 16 2.569 8.366 -7.265 1.00 0.42 H new ATOM 0 HG2 ARG A 16 3.672 7.282 -9.183 1.00 0.61 H new ATOM 0 HG3 ARG A 16 3.175 6.077 -8.012 1.00 0.61 H new ATOM 0 HD2 ARG A 16 1.399 5.288 -9.371 1.00 0.64 H new ATOM 0 HD3 ARG A 16 1.312 6.772 -10.299 1.00 0.64 H new ATOM 0 HE ARG A 16 3.055 4.488 -10.810 1.00 0.94 H new ATOM 0 HH11 ARG A 16 2.640 7.976 -11.267 1.00 3.13 H new ATOM 0 HH12 ARG A 16 3.771 8.053 -12.623 1.00 3.13 H new ATOM 0 HH21 ARG A 16 4.573 4.609 -12.515 1.00 1.89 H new ATOM 0 HH22 ARG A 16 4.863 6.151 -13.327 1.00 1.89 H new ATOM 259 N GLU A 17 -0.732 7.894 -5.513 1.00 0.22 N ATOM 260 CA GLU A 17 -1.177 8.315 -4.206 1.00 0.35 C ATOM 261 C GLU A 17 -2.162 7.235 -3.740 1.00 0.45 C ATOM 262 O GLU A 17 -1.871 6.417 -2.875 1.00 0.49 O ATOM 263 CB GLU A 17 -1.743 9.733 -4.372 1.00 0.52 C ATOM 264 CG GLU A 17 -1.465 10.689 -3.210 1.00 0.49 C ATOM 265 CD GLU A 17 -2.551 10.639 -2.139 1.00 2.03 C ATOM 266 OE1 GLU A 17 -3.253 9.605 -2.081 1.00 3.34 O ATOM 267 OE2 GLU A 17 -2.644 11.628 -1.381 1.00 3.21 O ATOM 0 H GLU A 17 -1.513 7.714 -6.144 1.00 0.22 H new ATOM 0 HA GLU A 17 -0.412 8.394 -3.433 1.00 0.35 H new ATOM 0 HB2 GLU A 17 -1.331 10.166 -5.284 1.00 0.52 H new ATOM 0 HB3 GLU A 17 -2.822 9.662 -4.512 1.00 0.52 H new ATOM 0 HG2 GLU A 17 -0.504 10.439 -2.760 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -1.383 11.706 -3.592 1.00 0.49 H new ATOM 274 N VAL A 18 -3.277 7.073 -4.437 1.00 0.50 N ATOM 275 CA VAL A 18 -4.335 6.183 -3.969 1.00 0.60 C ATOM 276 C VAL A 18 -4.040 4.716 -4.281 1.00 0.60 C ATOM 277 O VAL A 18 -4.752 3.839 -3.801 1.00 0.70 O ATOM 278 CB VAL A 18 -5.697 6.629 -4.551 1.00 0.72 C ATOM 279 CG1 VAL A 18 -6.382 5.665 -5.538 1.00 0.80 C ATOM 280 CG2 VAL A 18 -6.686 6.852 -3.416 1.00 0.87 C ATOM 0 H VAL A 18 -3.474 7.541 -5.322 1.00 0.50 H new ATOM 0 HA VAL A 18 -4.380 6.257 -2.882 1.00 0.60 H new ATOM 0 HB VAL A 18 -5.446 7.528 -5.114 1.00 0.72 H new ATOM 0 HG11 VAL A 18 -7.326 6.095 -5.871 1.00 0.80 H new ATOM 0 HG12 VAL A 18 -5.733 5.504 -6.399 1.00 0.80 H new ATOM 0 HG13 VAL A 18 -6.572 4.712 -5.044 1.00 0.80 H new ATOM 0 HG21 VAL A 18 -7.646 7.166 -3.826 1.00 0.87 H new ATOM 0 HG22 VAL A 18 -6.816 5.924 -2.859 1.00 0.87 H new ATOM 0 HG23 VAL A 18 -6.306 7.626 -2.749 1.00 0.87 H new ATOM 290 N LEU A 19 -3.001 4.427 -5.066 1.00 0.51 N ATOM 291 CA LEU A 19 -2.572 3.078 -5.373 1.00 0.55 C ATOM 292 C LEU A 19 -1.169 2.864 -4.850 1.00 0.47 C ATOM 293 O LEU A 19 -0.922 1.827 -4.273 1.00 0.50 O ATOM 294 CB LEU A 19 -2.705 2.789 -6.871 1.00 0.62 C ATOM 295 CG LEU A 19 -2.893 1.296 -7.182 1.00 0.84 C ATOM 296 CD1 LEU A 19 -3.567 1.156 -8.550 1.00 0.81 C ATOM 297 CD2 LEU A 19 -1.578 0.511 -7.233 1.00 1.08 C ATOM 0 H LEU A 19 -2.428 5.144 -5.511 1.00 0.51 H new ATOM 0 HA LEU A 19 -3.222 2.361 -4.871 1.00 0.55 H new ATOM 0 HB2 LEU A 19 -3.553 3.347 -7.269 1.00 0.62 H new ATOM 0 HB3 LEU A 19 -1.815 3.152 -7.385 1.00 0.62 H new ATOM 0 HG LEU A 19 -3.497 0.885 -6.373 1.00 0.84 H new ATOM 0 HD11 LEU A 19 -3.705 0.100 -8.781 1.00 0.81 H new ATOM 0 HD12 LEU A 19 -4.537 1.653 -8.530 1.00 0.81 H new ATOM 0 HD13 LEU A 19 -2.939 1.615 -9.314 1.00 0.81 H new ATOM 0 HD21 LEU A 19 -1.787 -0.535 -7.457 1.00 1.08 H new ATOM 0 HD22 LEU A 19 -0.936 0.927 -8.009 1.00 1.08 H new ATOM 0 HD23 LEU A 19 -1.074 0.582 -6.269 1.00 1.08 H new ATOM 309 N GLU A 20 -0.239 3.801 -4.998 1.00 0.39 N ATOM 310 CA GLU A 20 1.080 3.627 -4.406 1.00 0.36 C ATOM 311 C GLU A 20 0.972 3.685 -2.895 1.00 0.28 C ATOM 312 O GLU A 20 1.399 2.751 -2.230 1.00 0.32 O ATOM 313 CB GLU A 20 2.077 4.651 -4.949 1.00 0.42 C ATOM 314 CG GLU A 20 3.545 4.200 -4.864 1.00 0.58 C ATOM 315 CD GLU A 20 4.265 4.565 -3.563 1.00 2.31 C ATOM 316 OE1 GLU A 20 3.579 4.938 -2.587 1.00 3.73 O ATOM 317 OE2 GLU A 20 5.512 4.470 -3.575 1.00 3.13 O ATOM 0 H GLU A 20 -0.370 4.672 -5.512 1.00 0.39 H new ATOM 0 HA GLU A 20 1.465 2.646 -4.685 1.00 0.36 H new ATOM 0 HB2 GLU A 20 1.833 4.864 -5.990 1.00 0.42 H new ATOM 0 HB3 GLU A 20 1.961 5.584 -4.397 1.00 0.42 H new ATOM 0 HG2 GLU A 20 3.584 3.118 -4.991 1.00 0.58 H new ATOM 0 HG3 GLU A 20 4.092 4.639 -5.699 1.00 0.58 H new ATOM 324 N MET A 21 0.352 4.730 -2.352 1.00 0.27 N ATOM 325 CA MET A 21 0.275 4.897 -0.913 1.00 0.28 C ATOM 326 C MET A 21 -0.621 3.819 -0.345 1.00 0.31 C ATOM 327 O MET A 21 -0.269 3.193 0.644 1.00 0.29 O ATOM 328 CB MET A 21 -0.269 6.267 -0.513 1.00 0.38 C ATOM 329 CG MET A 21 0.554 6.862 0.629 1.00 0.53 C ATOM 330 SD MET A 21 -0.150 8.370 1.347 1.00 2.16 S ATOM 331 CE MET A 21 -0.603 9.252 -0.170 1.00 2.23 C ATOM 0 H MET A 21 -0.101 5.469 -2.889 1.00 0.27 H new ATOM 0 HA MET A 21 1.286 4.819 -0.513 1.00 0.28 H new ATOM 0 HB2 MET A 21 -0.247 6.938 -1.372 1.00 0.38 H new ATOM 0 HB3 MET A 21 -1.311 6.175 -0.207 1.00 0.38 H new ATOM 0 HG2 MET A 21 0.658 6.114 1.415 1.00 0.53 H new ATOM 0 HG3 MET A 21 1.557 7.082 0.263 1.00 0.53 H new ATOM 0 HE1 MET A 21 -0.905 10.270 0.077 1.00 2.23 H new ATOM 0 HE2 MET A 21 0.254 9.281 -0.844 1.00 2.23 H new ATOM 0 HE3 MET A 21 -1.430 8.736 -0.657 1.00 2.23 H new ATOM 341 N ALA A 22 -1.788 3.600 -0.956 1.00 0.39 N ATOM 342 CA ALA A 22 -2.663 2.537 -0.461 1.00 0.46 C ATOM 343 C ALA A 22 -1.961 1.173 -0.502 1.00 0.41 C ATOM 344 O ALA A 22 -2.012 0.406 0.459 1.00 0.40 O ATOM 345 CB ALA A 22 -3.966 2.485 -1.256 1.00 0.58 C ATOM 0 H ALA A 22 -2.138 4.120 -1.761 1.00 0.39 H new ATOM 0 HA ALA A 22 -2.900 2.767 0.578 1.00 0.46 H new ATOM 0 HB1 ALA A 22 -4.598 1.686 -0.867 1.00 0.58 H new ATOM 0 HB2 ALA A 22 -4.487 3.438 -1.163 1.00 0.58 H new ATOM 0 HB3 ALA A 22 -3.744 2.294 -2.306 1.00 0.58 H new ATOM 351 N ARG A 23 -1.312 0.843 -1.623 1.00 0.40 N ATOM 352 CA ARG A 23 -0.687 -0.465 -1.794 1.00 0.42 C ATOM 353 C ARG A 23 0.438 -0.629 -0.789 1.00 0.35 C ATOM 354 O ARG A 23 0.636 -1.721 -0.276 1.00 0.41 O ATOM 355 CB ARG A 23 -0.153 -0.608 -3.222 1.00 0.53 C ATOM 356 CG ARG A 23 0.546 -1.922 -3.571 1.00 1.16 C ATOM 357 CD ARG A 23 -0.405 -2.992 -4.128 1.00 1.85 C ATOM 358 NE ARG A 23 0.191 -3.659 -5.298 1.00 1.83 N ATOM 359 CZ ARG A 23 -0.430 -4.521 -6.113 1.00 2.79 C ATOM 360 NH1 ARG A 23 -1.669 -4.924 -5.841 1.00 3.99 N ATOM 361 NH2 ARG A 23 0.195 -4.973 -7.202 1.00 3.34 N ATOM 0 H ARG A 23 -1.208 1.466 -2.424 1.00 0.40 H new ATOM 0 HA ARG A 23 -1.430 -1.244 -1.622 1.00 0.42 H new ATOM 0 HB2 ARG A 23 -0.987 -0.474 -3.911 1.00 0.53 H new ATOM 0 HB3 ARG A 23 0.546 0.208 -3.406 1.00 0.53 H new ATOM 0 HG2 ARG A 23 1.328 -1.725 -4.304 1.00 1.16 H new ATOM 0 HG3 ARG A 23 1.036 -2.312 -2.679 1.00 1.16 H new ATOM 0 HD2 ARG A 23 -0.624 -3.729 -3.355 1.00 1.85 H new ATOM 0 HD3 ARG A 23 -1.353 -2.533 -4.408 1.00 1.85 H new ATOM 0 HE ARG A 23 1.166 -3.445 -5.507 1.00 1.83 H new ATOM 0 HH11 ARG A 23 -2.148 -4.576 -5.010 1.00 3.99 H new ATOM 0 HH12 ARG A 23 -2.140 -5.581 -6.463 1.00 3.99 H new ATOM 0 HH21 ARG A 23 1.143 -4.662 -7.412 1.00 3.34 H new ATOM 0 HH22 ARG A 23 -0.276 -5.630 -7.825 1.00 3.34 H new ATOM 375 N ALA A 24 1.200 0.435 -0.559 1.00 0.26 N ATOM 376 CA ALA A 24 2.351 0.473 0.315 1.00 0.24 C ATOM 377 C ALA A 24 1.924 0.292 1.757 1.00 0.19 C ATOM 378 O ALA A 24 2.505 -0.528 2.451 1.00 0.20 O ATOM 379 CB ALA A 24 3.098 1.796 0.146 1.00 0.29 C ATOM 0 H ALA A 24 1.017 1.335 -1.002 1.00 0.26 H new ATOM 0 HA ALA A 24 3.020 -0.344 0.046 1.00 0.24 H new ATOM 0 HB1 ALA A 24 3.963 1.813 0.809 1.00 0.29 H new ATOM 0 HB2 ALA A 24 3.431 1.896 -0.887 1.00 0.29 H new ATOM 0 HB3 ALA A 24 2.434 2.623 0.395 1.00 0.29 H new ATOM 385 N GLU A 25 0.918 1.033 2.216 1.00 0.23 N ATOM 386 CA GLU A 25 0.392 0.912 3.566 1.00 0.31 C ATOM 387 C GLU A 25 -0.091 -0.511 3.770 1.00 0.30 C ATOM 388 O GLU A 25 0.174 -1.096 4.804 1.00 0.39 O ATOM 389 CB GLU A 25 -0.704 1.948 3.831 1.00 0.45 C ATOM 390 CG GLU A 25 -1.181 1.924 5.296 1.00 0.63 C ATOM 391 CD GLU A 25 -2.442 1.077 5.505 1.00 2.06 C ATOM 392 OE1 GLU A 25 -3.530 1.582 5.154 1.00 2.72 O ATOM 393 OE2 GLU A 25 -2.317 -0.052 6.034 1.00 3.56 O ATOM 0 H GLU A 25 0.444 1.739 1.653 1.00 0.23 H new ATOM 0 HA GLU A 25 1.178 1.121 4.292 1.00 0.31 H new ATOM 0 HB2 GLU A 25 -0.329 2.942 3.588 1.00 0.45 H new ATOM 0 HB3 GLU A 25 -1.550 1.757 3.171 1.00 0.45 H new ATOM 0 HG2 GLU A 25 -0.381 1.535 5.926 1.00 0.63 H new ATOM 0 HG3 GLU A 25 -1.378 2.945 5.624 1.00 0.63 H new ATOM 400 N GLN A 26 -0.718 -1.113 2.765 1.00 0.31 N ATOM 401 CA GLN A 26 -1.129 -2.496 2.839 1.00 0.37 C ATOM 402 C GLN A 26 0.076 -3.422 2.898 1.00 0.28 C ATOM 403 O GLN A 26 0.091 -4.350 3.700 1.00 0.29 O ATOM 404 CB GLN A 26 -2.077 -2.834 1.686 1.00 0.50 C ATOM 405 CG GLN A 26 -2.470 -4.318 1.665 1.00 0.67 C ATOM 406 CD GLN A 26 -3.518 -4.598 0.594 1.00 1.59 C ATOM 407 OE1 GLN A 26 -4.710 -4.435 0.813 1.00 2.82 O ATOM 408 NE2 GLN A 26 -3.102 -5.032 -0.590 1.00 2.38 N ATOM 0 H GLN A 26 -0.951 -0.653 1.885 1.00 0.31 H new ATOM 0 HA GLN A 26 -1.682 -2.650 3.765 1.00 0.37 H new ATOM 0 HB2 GLN A 26 -2.977 -2.224 1.769 1.00 0.50 H new ATOM 0 HB3 GLN A 26 -1.601 -2.574 0.740 1.00 0.50 H new ATOM 0 HG2 GLN A 26 -1.586 -4.928 1.480 1.00 0.67 H new ATOM 0 HG3 GLN A 26 -2.858 -4.607 2.641 1.00 0.67 H new ATOM 0 HE21 GLN A 26 -2.106 -5.165 -0.763 1.00 2.38 H new ATOM 0 HE22 GLN A 26 -3.779 -5.232 -1.326 1.00 2.38 H new ATOM 417 N LEU A 27 1.100 -3.197 2.075 1.00 0.24 N ATOM 418 CA LEU A 27 2.268 -4.061 2.105 1.00 0.27 C ATOM 419 C LEU A 27 2.990 -3.887 3.435 1.00 0.23 C ATOM 420 O LEU A 27 3.638 -4.812 3.902 1.00 0.32 O ATOM 421 CB LEU A 27 3.225 -3.774 0.933 1.00 0.33 C ATOM 422 CG LEU A 27 3.345 -4.992 0.003 1.00 0.46 C ATOM 423 CD1 LEU A 27 2.174 -5.031 -0.981 1.00 0.95 C ATOM 424 CD2 LEU A 27 4.659 -4.941 -0.779 1.00 0.82 C ATOM 0 H LEU A 27 1.141 -2.439 1.394 1.00 0.24 H new ATOM 0 HA LEU A 27 1.932 -5.093 2.000 1.00 0.27 H new ATOM 0 HB2 LEU A 27 2.864 -2.915 0.367 1.00 0.33 H new ATOM 0 HB3 LEU A 27 4.209 -3.510 1.320 1.00 0.33 H new ATOM 0 HG LEU A 27 3.328 -5.891 0.620 1.00 0.46 H new ATOM 0 HD11 LEU A 27 2.275 -5.899 -1.632 1.00 0.95 H new ATOM 0 HD12 LEU A 27 1.237 -5.098 -0.429 1.00 0.95 H new ATOM 0 HD13 LEU A 27 2.175 -4.123 -1.584 1.00 0.95 H new ATOM 0 HD21 LEU A 27 4.728 -5.811 -1.432 1.00 0.82 H new ATOM 0 HD22 LEU A 27 4.690 -4.032 -1.380 1.00 0.82 H new ATOM 0 HD23 LEU A 27 5.497 -4.944 -0.082 1.00 0.82 H new ATOM 436 N ALA A 28 2.899 -2.706 4.044 1.00 0.19 N ATOM 437 CA ALA A 28 3.695 -2.337 5.199 1.00 0.28 C ATOM 438 C ALA A 28 3.040 -2.923 6.437 1.00 0.29 C ATOM 439 O ALA A 28 3.688 -3.542 7.275 1.00 0.31 O ATOM 440 CB ALA A 28 3.798 -0.814 5.300 1.00 0.36 C ATOM 0 H ALA A 28 2.259 -1.972 3.740 1.00 0.19 H new ATOM 0 HA ALA A 28 4.707 -2.731 5.105 1.00 0.28 H new ATOM 0 HB1 ALA A 28 4.397 -0.547 6.170 1.00 0.36 H new ATOM 0 HB2 ALA A 28 4.270 -0.421 4.400 1.00 0.36 H new ATOM 0 HB3 ALA A 28 2.800 -0.388 5.402 1.00 0.36 H new ATOM 446 N GLN A 29 1.725 -2.774 6.525 1.00 0.32 N ATOM 447 CA GLN A 29 0.918 -3.375 7.555 1.00 0.36 C ATOM 448 C GLN A 29 1.011 -4.890 7.428 1.00 0.29 C ATOM 449 O GLN A 29 1.097 -5.578 8.434 1.00 0.31 O ATOM 450 CB GLN A 29 -0.517 -2.842 7.479 1.00 0.46 C ATOM 451 CG GLN A 29 -1.393 -3.507 8.547 1.00 0.58 C ATOM 452 CD GLN A 29 -2.700 -2.774 8.852 1.00 1.41 C ATOM 453 OE1 GLN A 29 -3.315 -3.035 9.878 1.00 2.62 O ATOM 454 NE2 GLN A 29 -3.167 -1.866 8.005 1.00 2.71 N ATOM 0 H GLN A 29 1.186 -2.217 5.862 1.00 0.32 H new ATOM 0 HA GLN A 29 1.286 -3.107 8.546 1.00 0.36 H new ATOM 0 HB2 GLN A 29 -0.518 -1.761 7.621 1.00 0.46 H new ATOM 0 HB3 GLN A 29 -0.931 -3.034 6.489 1.00 0.46 H new ATOM 0 HG2 GLN A 29 -1.628 -4.521 8.224 1.00 0.58 H new ATOM 0 HG3 GLN A 29 -0.817 -3.592 9.468 1.00 0.58 H new ATOM 0 HE21 GLN A 29 -2.651 -1.652 7.151 1.00 2.71 H new ATOM 0 HE22 GLN A 29 -4.042 -1.382 8.207 1.00 2.71 H new ATOM 463 N GLN A 30 1.047 -5.434 6.212 1.00 0.25 N ATOM 464 CA GLN A 30 1.117 -6.871 6.005 1.00 0.28 C ATOM 465 C GLN A 30 2.557 -7.368 6.051 1.00 0.27 C ATOM 466 O GLN A 30 2.791 -8.568 6.026 1.00 0.45 O ATOM 467 CB GLN A 30 0.440 -7.244 4.684 1.00 0.40 C ATOM 468 CG GLN A 30 -0.009 -8.715 4.654 1.00 0.52 C ATOM 469 CD GLN A 30 0.632 -9.505 3.518 1.00 2.32 C ATOM 470 OE1 GLN A 30 0.051 -9.664 2.452 1.00 3.25 O ATOM 471 NE2 GLN A 30 1.836 -10.022 3.723 1.00 3.84 N ATOM 0 H GLN A 30 1.028 -4.890 5.350 1.00 0.25 H new ATOM 0 HA GLN A 30 0.583 -7.364 6.817 1.00 0.28 H new ATOM 0 HB2 GLN A 30 -0.425 -6.599 4.526 1.00 0.40 H new ATOM 0 HB3 GLN A 30 1.129 -7.060 3.860 1.00 0.40 H new ATOM 0 HG2 GLN A 30 0.241 -9.186 5.605 1.00 0.52 H new ATOM 0 HG3 GLN A 30 -1.094 -8.757 4.553 1.00 0.52 H new ATOM 0 HE21 GLN A 30 2.306 -9.880 4.617 1.00 3.84 H new ATOM 0 HE22 GLN A 30 2.292 -10.561 2.987 1.00 3.84 H new ATOM 480 N ALA A 31 3.526 -6.466 6.136 1.00 0.20 N ATOM 481 CA ALA A 31 4.925 -6.790 6.320 1.00 0.26 C ATOM 482 C ALA A 31 5.192 -6.928 7.807 1.00 0.27 C ATOM 483 O ALA A 31 5.764 -7.919 8.234 1.00 0.31 O ATOM 484 CB ALA A 31 5.821 -5.706 5.717 1.00 0.32 C ATOM 0 H ALA A 31 3.350 -5.463 6.077 1.00 0.20 H new ATOM 0 HA ALA A 31 5.153 -7.726 5.809 1.00 0.26 H new ATOM 0 HB1 ALA A 31 6.867 -5.973 5.868 1.00 0.32 H new ATOM 0 HB2 ALA A 31 5.619 -5.620 4.649 1.00 0.32 H new ATOM 0 HB3 ALA A 31 5.616 -4.752 6.203 1.00 0.32 H new ATOM 490 N HIS A 32 4.798 -5.936 8.603 1.00 0.28 N ATOM 491 CA HIS A 32 5.121 -5.858 10.011 1.00 0.36 C ATOM 492 C HIS A 32 4.108 -6.623 10.828 1.00 0.28 C ATOM 493 O HIS A 32 4.490 -7.260 11.797 1.00 0.30 O ATOM 494 CB HIS A 32 5.224 -4.399 10.472 1.00 0.51 C ATOM 495 CG HIS A 32 6.532 -4.113 11.175 1.00 0.74 C ATOM 496 ND1 HIS A 32 6.702 -3.318 12.287 1.00 1.17 N ATOM 497 CD2 HIS A 32 7.750 -4.664 10.875 1.00 1.46 C ATOM 498 CE1 HIS A 32 7.996 -3.404 12.651 1.00 1.15 C ATOM 499 NE2 HIS A 32 8.674 -4.225 11.828 1.00 1.36 N ATOM 0 H HIS A 32 4.235 -5.152 8.273 1.00 0.28 H new ATOM 0 HA HIS A 32 6.097 -6.319 10.166 1.00 0.36 H new ATOM 0 HB2 HIS A 32 5.125 -3.740 9.610 1.00 0.51 H new ATOM 0 HB3 HIS A 32 4.396 -4.172 11.143 1.00 0.51 H new ATOM 0 HD1 HIS A 32 5.980 -2.765 12.750 1.00 1.17 H new ATOM 0 HD2 HIS A 32 7.960 -5.323 10.046 1.00 1.46 H new ATOM 0 HE1 HIS A 32 8.431 -2.884 13.491 1.00 1.15 H new ATOM 507 N SER A 33 2.837 -6.606 10.436 1.00 0.28 N ATOM 508 CA SER A 33 1.873 -7.526 11.030 1.00 0.33 C ATOM 509 C SER A 33 2.346 -8.951 10.772 1.00 0.27 C ATOM 510 O SER A 33 2.555 -9.720 11.709 1.00 0.30 O ATOM 511 CB SER A 33 0.450 -7.294 10.509 1.00 0.43 C ATOM 512 OG SER A 33 -0.480 -8.047 11.255 1.00 0.58 O ATOM 0 H SER A 33 2.457 -5.980 9.726 1.00 0.28 H new ATOM 0 HA SER A 33 1.823 -7.346 12.104 1.00 0.33 H new ATOM 0 HB2 SER A 33 0.202 -6.234 10.572 1.00 0.43 H new ATOM 0 HB3 SER A 33 0.392 -7.573 9.457 1.00 0.43 H new ATOM 0 HG SER A 33 -1.383 -7.886 10.910 1.00 0.58 H new ATOM 518 N ASN A 34 2.586 -9.290 9.503 1.00 0.26 N ATOM 519 CA ASN A 34 2.986 -10.654 9.164 1.00 0.28 C ATOM 520 C ASN A 34 4.306 -11.028 9.817 1.00 0.26 C ATOM 521 O ASN A 34 4.480 -12.154 10.247 1.00 0.33 O ATOM 522 CB ASN A 34 3.105 -10.863 7.659 1.00 0.38 C ATOM 523 CG ASN A 34 3.420 -12.319 7.348 1.00 0.82 C ATOM 524 OD1 ASN A 34 2.625 -13.201 7.641 1.00 1.09 O ATOM 525 ND2 ASN A 34 4.573 -12.596 6.751 1.00 1.56 N ATOM 0 H ASN A 34 2.512 -8.653 8.710 1.00 0.26 H new ATOM 0 HA ASN A 34 2.196 -11.300 9.546 1.00 0.28 H new ATOM 0 HB2 ASN A 34 2.174 -10.573 7.171 1.00 0.38 H new ATOM 0 HB3 ASN A 34 3.889 -10.221 7.257 1.00 0.38 H new ATOM 0 HD21 ASN A 34 4.812 -13.562 6.527 1.00 1.56 H new ATOM 0 HD22 ASN A 34 5.220 -11.843 6.517 1.00 1.56 H new ATOM 532 N ARG A 35 5.255 -10.102 9.885 1.00 0.23 N ATOM 533 CA ARG A 35 6.549 -10.313 10.477 1.00 0.32 C ATOM 534 C ARG A 35 6.384 -10.472 11.958 1.00 0.34 C ATOM 535 O ARG A 35 7.147 -11.216 12.522 1.00 0.42 O ATOM 536 CB ARG A 35 7.539 -9.180 10.153 1.00 0.41 C ATOM 537 CG ARG A 35 8.857 -9.300 10.934 1.00 1.60 C ATOM 538 CD ARG A 35 8.807 -8.551 12.280 1.00 2.93 C ATOM 539 NE ARG A 35 9.452 -7.235 12.192 1.00 3.20 N ATOM 540 CZ ARG A 35 10.774 -7.049 12.110 1.00 3.31 C ATOM 541 NH1 ARG A 35 11.615 -8.047 12.392 1.00 3.86 N ATOM 542 NH2 ARG A 35 11.234 -5.859 11.724 1.00 3.97 N ATOM 0 H ARG A 35 5.131 -9.159 9.516 1.00 0.23 H new ATOM 0 HA ARG A 35 6.977 -11.220 10.049 1.00 0.32 H new ATOM 0 HB2 ARG A 35 7.753 -9.185 9.084 1.00 0.41 H new ATOM 0 HB3 ARG A 35 7.073 -8.221 10.380 1.00 0.41 H new ATOM 0 HG2 ARG A 35 9.076 -10.352 11.114 1.00 1.60 H new ATOM 0 HG3 ARG A 35 9.673 -8.903 10.330 1.00 1.60 H new ATOM 0 HD2 ARG A 35 7.769 -8.428 12.590 1.00 2.93 H new ATOM 0 HD3 ARG A 35 9.300 -9.148 13.047 1.00 2.93 H new ATOM 0 HE ARG A 35 8.853 -6.409 12.193 1.00 3.20 H new ATOM 0 HH11 ARG A 35 11.250 -8.958 12.672 1.00 3.86 H new ATOM 0 HH12 ARG A 35 12.622 -7.899 12.328 1.00 3.86 H new ATOM 0 HH21 ARG A 35 10.581 -5.109 11.497 1.00 3.97 H new ATOM 0 HH22 ARG A 35 12.239 -5.698 11.656 1.00 3.97 H new ATOM 556 N LYS A 36 5.468 -9.785 12.626 1.00 0.33 N ATOM 557 CA LYS A 36 5.381 -9.922 14.071 1.00 0.42 C ATOM 558 C LYS A 36 4.803 -11.287 14.417 1.00 0.32 C ATOM 559 O LYS A 36 5.277 -11.992 15.301 1.00 0.37 O ATOM 560 CB LYS A 36 4.575 -8.789 14.689 1.00 0.54 C ATOM 561 CG LYS A 36 5.031 -8.546 16.131 1.00 0.74 C ATOM 562 CD LYS A 36 4.251 -7.396 16.772 1.00 1.32 C ATOM 563 CE LYS A 36 4.805 -7.156 18.182 1.00 1.88 C ATOM 564 NZ LYS A 36 3.732 -6.947 19.178 1.00 2.66 N ATOM 0 H LYS A 36 4.794 -9.146 12.206 1.00 0.33 H new ATOM 0 HA LYS A 36 6.383 -9.854 14.496 1.00 0.42 H new ATOM 0 HB2 LYS A 36 4.701 -7.880 14.101 1.00 0.54 H new ATOM 0 HB3 LYS A 36 3.513 -9.036 14.671 1.00 0.54 H new ATOM 0 HG2 LYS A 36 4.892 -9.454 16.717 1.00 0.74 H new ATOM 0 HG3 LYS A 36 6.097 -8.318 16.145 1.00 0.74 H new ATOM 0 HD2 LYS A 36 4.345 -6.493 16.169 1.00 1.32 H new ATOM 0 HD3 LYS A 36 3.189 -7.639 16.819 1.00 1.32 H new ATOM 0 HE2 LYS A 36 5.414 -8.009 18.481 1.00 1.88 H new ATOM 0 HE3 LYS A 36 5.461 -6.285 18.169 1.00 1.88 H new ATOM 0 HZ1 LYS A 36 4.154 -6.789 20.115 1.00 2.66 H new ATOM 0 HZ2 LYS A 36 3.166 -6.117 18.909 1.00 2.66 H new ATOM 0 HZ3 LYS A 36 3.121 -7.788 19.211 1.00 2.66 H new ATOM 578 N LEU A 37 3.749 -11.646 13.693 1.00 0.25 N ATOM 579 CA LEU A 37 3.032 -12.895 13.827 1.00 0.27 C ATOM 580 C LEU A 37 3.961 -14.067 13.513 1.00 0.22 C ATOM 581 O LEU A 37 4.075 -15.017 14.280 1.00 0.28 O ATOM 582 CB LEU A 37 1.821 -12.796 12.886 1.00 0.46 C ATOM 583 CG LEU A 37 1.089 -14.116 12.665 1.00 1.83 C ATOM 584 CD1 LEU A 37 0.573 -14.714 13.976 1.00 2.71 C ATOM 585 CD2 LEU A 37 -0.092 -13.878 11.720 1.00 2.55 C ATOM 0 H LEU A 37 3.359 -11.044 12.967 1.00 0.25 H new ATOM 0 HA LEU A 37 2.680 -13.075 14.843 1.00 0.27 H new ATOM 0 HB2 LEU A 37 1.119 -12.068 13.292 1.00 0.46 H new ATOM 0 HB3 LEU A 37 2.155 -12.413 11.922 1.00 0.46 H new ATOM 0 HG LEU A 37 1.796 -14.824 12.233 1.00 1.83 H new ATOM 0 HD11 LEU A 37 0.059 -15.653 13.770 1.00 2.71 H new ATOM 0 HD12 LEU A 37 1.412 -14.899 14.647 1.00 2.71 H new ATOM 0 HD13 LEU A 37 -0.120 -14.016 14.446 1.00 2.71 H new ATOM 0 HD21 LEU A 37 -0.622 -14.816 11.556 1.00 2.55 H new ATOM 0 HD22 LEU A 37 -0.772 -13.150 12.163 1.00 2.55 H new ATOM 0 HD23 LEU A 37 0.276 -13.497 10.767 1.00 2.55 H new ATOM 597 N MET A 38 4.657 -13.983 12.389 1.00 0.22 N ATOM 598 CA MET A 38 5.601 -14.987 11.928 1.00 0.34 C ATOM 599 C MET A 38 6.769 -15.048 12.893 1.00 0.39 C ATOM 600 O MET A 38 7.249 -16.125 13.223 1.00 0.49 O ATOM 601 CB MET A 38 6.097 -14.618 10.532 1.00 0.45 C ATOM 602 CG MET A 38 7.034 -15.682 9.955 1.00 0.65 C ATOM 603 SD MET A 38 7.971 -15.124 8.510 1.00 1.72 S ATOM 604 CE MET A 38 9.222 -16.433 8.484 1.00 2.15 C ATOM 0 H MET A 38 4.577 -13.189 11.754 1.00 0.22 H new ATOM 0 HA MET A 38 5.114 -15.961 11.885 1.00 0.34 H new ATOM 0 HB2 MET A 38 5.243 -14.488 9.867 1.00 0.45 H new ATOM 0 HB3 MET A 38 6.617 -13.661 10.574 1.00 0.45 H new ATOM 0 HG2 MET A 38 7.733 -15.996 10.730 1.00 0.65 H new ATOM 0 HG3 MET A 38 6.448 -16.559 9.680 1.00 0.65 H new ATOM 0 HE1 MET A 38 9.906 -16.266 7.652 1.00 2.15 H new ATOM 0 HE2 MET A 38 9.780 -16.422 9.420 1.00 2.15 H new ATOM 0 HE3 MET A 38 8.734 -17.400 8.364 1.00 2.15 H new ATOM 614 N GLU A 39 7.218 -13.880 13.346 1.00 0.37 N ATOM 615 CA GLU A 39 8.317 -13.794 14.309 1.00 0.47 C ATOM 616 C GLU A 39 7.940 -14.502 15.612 1.00 0.47 C ATOM 617 O GLU A 39 8.826 -14.936 16.345 1.00 0.62 O ATOM 618 CB GLU A 39 8.719 -12.323 14.486 1.00 0.57 C ATOM 619 CG GLU A 39 9.849 -11.950 15.445 1.00 0.87 C ATOM 620 CD GLU A 39 10.170 -10.459 15.246 1.00 1.96 C ATOM 621 OE1 GLU A 39 10.955 -10.133 14.318 1.00 3.14 O ATOM 622 OE2 GLU A 39 9.566 -9.635 15.969 1.00 2.83 O ATOM 0 H GLU A 39 6.838 -12.977 13.062 1.00 0.37 H new ATOM 0 HA GLU A 39 9.198 -14.317 13.939 1.00 0.47 H new ATOM 0 HB2 GLU A 39 8.989 -11.940 13.502 1.00 0.57 H new ATOM 0 HB3 GLU A 39 7.830 -11.780 14.806 1.00 0.57 H new ATOM 0 HG2 GLU A 39 9.552 -12.141 16.476 1.00 0.87 H new ATOM 0 HG3 GLU A 39 10.731 -12.559 15.249 1.00 0.87 H new ATOM 629 N ILE A 40 6.641 -14.686 15.884 1.00 0.39 N ATOM 630 CA ILE A 40 6.226 -15.519 17.007 1.00 0.43 C ATOM 631 C ILE A 40 6.421 -16.992 16.669 1.00 0.43 C ATOM 632 O ILE A 40 6.975 -17.748 17.465 1.00 0.51 O ATOM 633 CB ILE A 40 4.789 -15.189 17.469 1.00 0.52 C ATOM 634 CG1 ILE A 40 4.829 -14.832 18.965 1.00 0.69 C ATOM 635 CG2 ILE A 40 3.719 -16.275 17.239 1.00 0.57 C ATOM 636 CD1 ILE A 40 5.292 -15.988 19.866 1.00 0.75 C ATOM 0 H ILE A 40 5.876 -14.275 15.349 1.00 0.39 H new ATOM 0 HA ILE A 40 6.864 -15.295 17.862 1.00 0.43 H new ATOM 0 HB ILE A 40 4.472 -14.360 16.836 1.00 0.52 H new ATOM 0 HG12 ILE A 40 5.496 -13.982 19.109 1.00 0.69 H new ATOM 0 HG13 ILE A 40 3.835 -14.514 19.280 1.00 0.69 H new ATOM 0 HG21 ILE A 40 2.756 -15.920 17.606 1.00 0.57 H new ATOM 0 HG22 ILE A 40 3.644 -16.492 16.173 1.00 0.57 H new ATOM 0 HG23 ILE A 40 4.000 -17.182 17.775 1.00 0.57 H new ATOM 0 HD11 ILE A 40 5.294 -15.661 20.906 1.00 0.75 H new ATOM 0 HD12 ILE A 40 4.612 -16.832 19.753 1.00 0.75 H new ATOM 0 HD13 ILE A 40 6.299 -16.292 19.579 1.00 0.75 H new ATOM 648 N ILE A 41 5.951 -17.420 15.497 1.00 0.41 N ATOM 649 CA ILE A 41 6.058 -18.814 15.080 1.00 0.50 C ATOM 650 C ILE A 41 7.414 -19.057 14.407 1.00 0.56 C ATOM 651 O ILE A 41 7.505 -19.591 13.304 1.00 0.74 O ATOM 652 CB ILE A 41 4.820 -19.218 14.253 1.00 0.58 C ATOM 653 CG1 ILE A 41 4.838 -20.722 13.921 1.00 1.76 C ATOM 654 CG2 ILE A 41 4.602 -18.380 12.989 1.00 1.31 C ATOM 655 CD1 ILE A 41 3.458 -21.350 14.135 1.00 2.03 C ATOM 0 H ILE A 41 5.490 -16.815 14.817 1.00 0.41 H new ATOM 0 HA ILE A 41 6.047 -19.482 15.941 1.00 0.50 H new ATOM 0 HB ILE A 41 3.965 -19.005 14.895 1.00 0.58 H new ATOM 0 HG12 ILE A 41 5.150 -20.866 12.886 1.00 1.76 H new ATOM 0 HG13 ILE A 41 5.572 -21.227 14.548 1.00 1.76 H new ATOM 0 HG21 ILE A 41 3.711 -18.732 12.469 1.00 1.31 H new ATOM 0 HG22 ILE A 41 4.472 -17.333 13.264 1.00 1.31 H new ATOM 0 HG23 ILE A 41 5.467 -18.478 12.334 1.00 1.31 H new ATOM 0 HD11 ILE A 41 3.500 -22.412 13.893 1.00 2.03 H new ATOM 0 HD12 ILE A 41 3.160 -21.227 15.176 1.00 2.03 H new ATOM 0 HD13 ILE A 41 2.731 -20.859 13.488 1.00 2.03 H new