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 Set 1.1: A 26 GLN : amide:sc= 0.332 K(o=0.85,f=-0.18) USER MOD Set 1.2: A 30 GLN : amide:sc= 0.517 K(o=0.85,f=-0.18) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 164:sc= -1.85 (180deg=-2.75) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.425 X(o=-0.42,f=-0.2) 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 -168:sc= -0.086 (180deg=-0.355) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -1.896 10.654 -12.580 1.00 0.41 N ATOM 187 CA HIS A 13 -0.843 11.136 -11.703 1.00 0.38 C ATOM 188 C HIS A 13 -1.093 10.667 -10.268 1.00 0.32 C ATOM 189 O HIS A 13 -0.235 10.039 -9.647 1.00 0.31 O ATOM 190 CB HIS A 13 -0.732 12.661 -11.826 1.00 0.41 C ATOM 191 CG HIS A 13 0.544 13.211 -11.245 1.00 0.92 C ATOM 192 ND1 HIS A 13 1.799 13.101 -11.805 1.00 1.72 N ATOM 193 CD2 HIS A 13 0.665 13.941 -10.093 1.00 2.11 C ATOM 194 CE1 HIS A 13 2.656 13.755 -11.000 1.00 1.91 C ATOM 195 NE2 HIS A 13 2.012 14.284 -9.949 1.00 2.26 N ATOM 0 HA HIS A 13 0.118 10.717 -12.002 1.00 0.38 H new ATOM 0 HB2 HIS A 13 -0.795 12.940 -12.878 1.00 0.41 H new ATOM 0 HB3 HIS A 13 -1.582 13.123 -11.323 1.00 0.41 H new ATOM 0 HD2 HIS A 13 -0.136 14.204 -9.418 1.00 2.11 H new ATOM 0 HE1 HIS A 13 3.718 13.842 -11.176 1.00 1.91 H new ATOM 0 HE2 HIS A 13 2.425 14.830 -9.193 1.00 2.26 H new ATOM 203 N LEU A 14 -2.287 10.939 -9.737 1.00 0.37 N ATOM 204 CA LEU A 14 -2.609 10.643 -8.346 1.00 0.37 C ATOM 205 C LEU A 14 -2.772 9.152 -8.081 1.00 0.34 C ATOM 206 O LEU A 14 -2.923 8.774 -6.923 1.00 0.35 O ATOM 207 CB LEU A 14 -3.813 11.467 -7.848 1.00 0.56 C ATOM 208 CG LEU A 14 -5.215 10.865 -8.081 1.00 1.46 C ATOM 209 CD1 LEU A 14 -5.703 9.937 -6.961 1.00 2.40 C ATOM 210 CD2 LEU A 14 -6.235 12.004 -8.198 1.00 2.26 C ATOM 0 H LEU A 14 -3.051 11.368 -10.258 1.00 0.37 H new ATOM 0 HA LEU A 14 -1.747 10.955 -7.756 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -3.690 11.636 -6.778 1.00 0.56 H new ATOM 0 HB3 LEU A 14 -3.779 12.444 -8.331 1.00 0.56 H new ATOM 0 HG LEU A 14 -5.130 10.269 -8.990 1.00 1.46 H new ATOM 0 HD11 LEU A 14 -6.695 9.560 -7.208 1.00 2.40 H new ATOM 0 HD12 LEU A 14 -5.013 9.100 -6.855 1.00 2.40 H new ATOM 0 HD13 LEU A 14 -5.748 10.491 -6.023 1.00 2.40 H new ATOM 0 HD21 LEU A 14 -7.229 11.587 -8.363 1.00 2.26 H new ATOM 0 HD22 LEU A 14 -6.235 12.589 -7.278 1.00 2.26 H new ATOM 0 HD23 LEU A 14 -5.968 12.647 -9.037 1.00 2.26 H new ATOM 235 N ARG A 16 -0.403 7.183 -8.066 1.00 0.33 N ATOM 236 CA ARG A 16 0.663 6.849 -7.138 1.00 0.47 C ATOM 237 C ARG A 16 0.202 7.028 -5.683 1.00 0.70 C ATOM 238 O ARG A 16 0.564 6.247 -4.820 1.00 1.64 O ATOM 239 CB ARG A 16 1.954 7.613 -7.468 1.00 0.62 C ATOM 240 CG ARG A 16 2.877 6.809 -8.399 1.00 0.69 C ATOM 241 CD ARG A 16 2.215 6.372 -9.713 1.00 0.60 C ATOM 242 NE ARG A 16 3.198 5.967 -10.737 1.00 0.95 N ATOM 243 CZ ARG A 16 3.891 4.818 -10.791 1.00 1.74 C ATOM 244 NH1 ARG A 16 3.835 3.926 -9.809 1.00 3.50 N ATOM 245 NH2 ARG A 16 4.663 4.557 -11.849 1.00 1.75 N ATOM 0 HA ARG A 16 0.905 5.793 -7.254 1.00 0.47 H new ATOM 0 HB2 ARG A 16 1.703 8.563 -7.939 1.00 0.62 H new ATOM 0 HB3 ARG A 16 2.484 7.845 -6.544 1.00 0.62 H new ATOM 0 HG2 ARG A 16 3.756 7.411 -8.630 1.00 0.69 H new ATOM 0 HG3 ARG A 16 3.228 5.923 -7.869 1.00 0.69 H new ATOM 0 HD2 ARG A 16 1.538 5.541 -9.516 1.00 0.60 H new ATOM 0 HD3 ARG A 16 1.609 7.191 -10.100 1.00 0.60 H new ATOM 0 HE ARG A 16 3.370 6.635 -11.488 1.00 0.95 H new ATOM 0 HH11 ARG A 16 3.256 4.106 -8.989 1.00 3.50 H new ATOM 0 HH12 ARG A 16 4.371 3.061 -9.875 1.00 3.50 H new ATOM 0 HH21 ARG A 16 4.725 5.230 -12.613 1.00 1.75 H new ATOM 0 HH22 ARG A 16 5.191 3.685 -11.893 1.00 1.75 H new ATOM 259 N GLU A 17 -0.691 7.958 -5.402 1.00 0.27 N ATOM 260 CA GLU A 17 -1.189 8.243 -4.075 1.00 0.34 C ATOM 261 C GLU A 17 -2.220 7.196 -3.687 1.00 0.45 C ATOM 262 O GLU A 17 -2.233 6.670 -2.582 1.00 0.85 O ATOM 263 CB GLU A 17 -1.799 9.641 -4.061 1.00 0.46 C ATOM 264 CG GLU A 17 -1.093 10.572 -3.064 1.00 0.56 C ATOM 265 CD GLU A 17 0.339 10.934 -3.479 1.00 2.40 C ATOM 266 OE1 GLU A 17 0.978 10.106 -4.166 1.00 3.69 O ATOM 267 OE2 GLU A 17 0.784 12.031 -3.082 1.00 3.27 O ATOM 0 H GLU A 17 -1.102 8.556 -6.119 1.00 0.27 H new ATOM 0 HA GLU A 17 -0.375 8.209 -3.351 1.00 0.34 H new ATOM 0 HB2 GLU A 17 -1.741 10.071 -5.061 1.00 0.46 H new ATOM 0 HB3 GLU A 17 -2.856 9.572 -3.805 1.00 0.46 H new ATOM 0 HG2 GLU A 17 -1.675 11.487 -2.958 1.00 0.56 H new ATOM 0 HG3 GLU A 17 -1.070 10.094 -2.085 1.00 0.56 H new ATOM 274 N VAL A 18 -3.128 6.884 -4.600 1.00 0.39 N ATOM 275 CA VAL A 18 -4.228 6.002 -4.227 1.00 0.46 C ATOM 276 C VAL A 18 -3.884 4.529 -4.439 1.00 0.46 C ATOM 277 O VAL A 18 -4.665 3.650 -4.089 1.00 0.53 O ATOM 278 CB VAL A 18 -5.557 6.453 -4.862 1.00 0.58 C ATOM 279 CG1 VAL A 18 -6.144 5.500 -5.910 1.00 0.64 C ATOM 280 CG2 VAL A 18 -6.610 6.621 -3.766 1.00 0.69 C ATOM 0 H VAL A 18 -3.131 7.211 -5.566 1.00 0.39 H new ATOM 0 HA VAL A 18 -4.384 6.091 -3.152 1.00 0.46 H new ATOM 0 HB VAL A 18 -5.316 7.383 -5.377 1.00 0.58 H new ATOM 0 HG11 VAL A 18 -7.078 5.911 -6.293 1.00 0.64 H new ATOM 0 HG12 VAL A 18 -5.436 5.381 -6.730 1.00 0.64 H new ATOM 0 HG13 VAL A 18 -6.336 4.529 -5.452 1.00 0.64 H new ATOM 0 HG21 VAL A 18 -7.552 6.940 -4.212 1.00 0.69 H new ATOM 0 HG22 VAL A 18 -6.755 5.671 -3.252 1.00 0.69 H new ATOM 0 HG23 VAL A 18 -6.274 7.372 -3.051 1.00 0.69 H new ATOM 290 N LEU A 19 -2.715 4.253 -5.016 1.00 0.47 N ATOM 291 CA LEU A 19 -2.317 2.933 -5.458 1.00 0.43 C ATOM 292 C LEU A 19 -0.920 2.596 -4.986 1.00 0.35 C ATOM 293 O LEU A 19 -0.714 1.507 -4.480 1.00 0.37 O ATOM 294 CB LEU A 19 -2.441 2.826 -6.980 1.00 0.53 C ATOM 295 CG LEU A 19 -2.534 1.369 -7.449 1.00 0.64 C ATOM 296 CD1 LEU A 19 -3.643 1.223 -8.493 1.00 0.90 C ATOM 297 CD2 LEU A 19 -1.208 0.914 -8.067 1.00 0.77 C ATOM 0 H LEU A 19 -2.006 4.965 -5.190 1.00 0.47 H new ATOM 0 HA LEU A 19 -2.989 2.200 -5.012 1.00 0.43 H new ATOM 0 HB2 LEU A 19 -3.326 3.370 -7.311 1.00 0.53 H new ATOM 0 HB3 LEU A 19 -1.580 3.303 -7.448 1.00 0.53 H new ATOM 0 HG LEU A 19 -2.758 0.748 -6.581 1.00 0.64 H new ATOM 0 HD11 LEU A 19 -3.701 0.185 -8.820 1.00 0.90 H new ATOM 0 HD12 LEU A 19 -4.596 1.519 -8.055 1.00 0.90 H new ATOM 0 HD13 LEU A 19 -3.423 1.861 -9.349 1.00 0.90 H new ATOM 0 HD21 LEU A 19 -1.295 -0.122 -8.393 1.00 0.77 H new ATOM 0 HD22 LEU A 19 -0.970 1.545 -8.923 1.00 0.77 H new ATOM 0 HD23 LEU A 19 -0.414 0.995 -7.325 1.00 0.77 H new ATOM 309 N GLU A 20 0.054 3.489 -5.121 1.00 0.35 N ATOM 310 CA GLU A 20 1.351 3.261 -4.513 1.00 0.38 C ATOM 311 C GLU A 20 1.238 3.452 -3.011 1.00 0.29 C ATOM 312 O GLU A 20 1.758 2.634 -2.266 1.00 0.29 O ATOM 313 CB GLU A 20 2.442 4.153 -5.113 1.00 0.52 C ATOM 314 CG GLU A 20 3.796 3.443 -5.154 1.00 0.72 C ATOM 315 CD GLU A 20 4.747 4.211 -6.065 1.00 1.85 C ATOM 316 OE1 GLU A 20 4.624 3.996 -7.293 1.00 3.06 O ATOM 317 OE2 GLU A 20 5.546 5.019 -5.549 1.00 2.70 O ATOM 0 H GLU A 20 -0.031 4.364 -5.639 1.00 0.35 H new ATOM 0 HA GLU A 20 1.655 2.236 -4.724 1.00 0.38 H new ATOM 0 HB2 GLU A 20 2.156 4.449 -6.122 1.00 0.52 H new ATOM 0 HB3 GLU A 20 2.528 5.067 -4.526 1.00 0.52 H new ATOM 0 HG2 GLU A 20 4.213 3.375 -4.149 1.00 0.72 H new ATOM 0 HG3 GLU A 20 3.672 2.423 -5.517 1.00 0.72 H new ATOM 324 N MET A 21 0.539 4.490 -2.546 1.00 0.27 N ATOM 325 CA MET A 21 0.427 4.715 -1.117 1.00 0.30 C ATOM 326 C MET A 21 -0.506 3.679 -0.521 1.00 0.25 C ATOM 327 O MET A 21 -0.202 3.122 0.522 1.00 0.25 O ATOM 328 CB MET A 21 -0.078 6.122 -0.809 1.00 0.43 C ATOM 329 CG MET A 21 0.886 6.881 0.098 1.00 0.71 C ATOM 330 SD MET A 21 2.497 7.214 -0.669 1.00 2.97 S ATOM 331 CE MET A 21 1.953 7.977 -2.226 1.00 3.32 C ATOM 0 H MET A 21 0.054 5.171 -3.130 1.00 0.27 H new ATOM 0 HA MET A 21 1.418 4.620 -0.672 1.00 0.30 H new ATOM 0 HB2 MET A 21 -0.212 6.673 -1.740 1.00 0.43 H new ATOM 0 HB3 MET A 21 -1.056 6.061 -0.331 1.00 0.43 H new ATOM 0 HG2 MET A 21 0.429 7.827 0.389 1.00 0.71 H new ATOM 0 HG3 MET A 21 1.040 6.307 1.012 1.00 0.71 H new ATOM 0 HE1 MET A 21 2.792 8.496 -2.690 1.00 3.32 H new ATOM 0 HE2 MET A 21 1.586 7.204 -2.901 1.00 3.32 H new ATOM 0 HE3 MET A 21 1.154 8.690 -2.022 1.00 3.32 H new ATOM 341 N ALA A 22 -1.639 3.403 -1.170 1.00 0.29 N ATOM 342 CA ALA A 22 -2.544 2.377 -0.666 1.00 0.35 C ATOM 343 C ALA A 22 -1.842 1.022 -0.632 1.00 0.31 C ATOM 344 O ALA A 22 -1.904 0.308 0.367 1.00 0.33 O ATOM 345 CB ALA A 22 -3.811 2.304 -1.516 1.00 0.44 C ATOM 0 H ALA A 22 -1.944 3.866 -2.026 1.00 0.29 H new ATOM 0 HA ALA A 22 -2.834 2.645 0.350 1.00 0.35 H new ATOM 0 HB1 ALA A 22 -4.470 1.532 -1.120 1.00 0.44 H new ATOM 0 HB2 ALA A 22 -4.323 3.266 -1.490 1.00 0.44 H new ATOM 0 HB3 ALA A 22 -3.545 2.062 -2.545 1.00 0.44 H new ATOM 351 N ARG A 23 -1.174 0.644 -1.726 1.00 0.30 N ATOM 352 CA ARG A 23 -0.533 -0.663 -1.775 1.00 0.35 C ATOM 353 C ARG A 23 0.633 -0.720 -0.810 1.00 0.27 C ATOM 354 O ARG A 23 0.909 -1.784 -0.289 1.00 0.30 O ATOM 355 CB ARG A 23 -0.061 -1.051 -3.175 1.00 0.50 C ATOM 356 CG ARG A 23 -1.250 -1.312 -4.107 1.00 1.99 C ATOM 357 CD ARG A 23 -0.770 -1.431 -5.555 1.00 2.20 C ATOM 358 NE ARG A 23 -0.296 -2.785 -5.872 1.00 2.03 N ATOM 359 CZ ARG A 23 0.351 -3.128 -6.993 1.00 2.65 C ATOM 360 NH1 ARG A 23 0.774 -2.188 -7.839 1.00 3.76 N ATOM 361 NH2 ARG A 23 0.564 -4.416 -7.272 1.00 3.18 N ATOM 0 H ARG A 23 -1.067 1.211 -2.567 1.00 0.30 H new ATOM 0 HA ARG A 23 -1.295 -1.385 -1.482 1.00 0.35 H new ATOM 0 HB2 ARG A 23 0.559 -0.255 -3.586 1.00 0.50 H new ATOM 0 HB3 ARG A 23 0.562 -1.943 -3.117 1.00 0.50 H new ATOM 0 HG2 ARG A 23 -1.761 -2.228 -3.809 1.00 1.99 H new ATOM 0 HG3 ARG A 23 -1.973 -0.501 -4.021 1.00 1.99 H new ATOM 0 HD2 ARG A 23 -1.584 -1.166 -6.229 1.00 2.20 H new ATOM 0 HD3 ARG A 23 0.034 -0.716 -5.730 1.00 2.20 H new ATOM 0 HE ARG A 23 -0.473 -3.519 -5.186 1.00 2.03 H new ATOM 0 HH11 ARG A 23 0.605 -1.203 -7.633 1.00 3.76 H new ATOM 0 HH12 ARG A 23 1.266 -2.454 -8.692 1.00 3.76 H new ATOM 0 HH21 ARG A 23 0.234 -5.138 -6.631 1.00 3.18 H new ATOM 0 HH22 ARG A 23 1.057 -4.678 -8.126 1.00 3.18 H new ATOM 375 N ALA A 24 1.337 0.385 -0.581 1.00 0.21 N ATOM 376 CA ALA A 24 2.458 0.431 0.331 1.00 0.23 C ATOM 377 C ALA A 24 1.964 0.236 1.751 1.00 0.19 C ATOM 378 O ALA A 24 2.483 -0.613 2.452 1.00 0.21 O ATOM 379 CB ALA A 24 3.211 1.754 0.220 1.00 0.30 C ATOM 0 H ALA A 24 1.137 1.278 -1.031 1.00 0.21 H new ATOM 0 HA ALA A 24 3.148 -0.371 0.066 1.00 0.23 H new ATOM 0 HB1 ALA A 24 4.048 1.756 0.919 1.00 0.30 H new ATOM 0 HB2 ALA A 24 3.586 1.875 -0.796 1.00 0.30 H new ATOM 0 HB3 ALA A 24 2.537 2.577 0.458 1.00 0.30 H new ATOM 385 N GLU A 25 0.968 1.006 2.181 1.00 0.23 N ATOM 386 CA GLU A 25 0.391 0.930 3.514 1.00 0.31 C ATOM 387 C GLU A 25 -0.186 -0.462 3.754 1.00 0.30 C ATOM 388 O GLU A 25 -0.120 -0.979 4.860 1.00 0.35 O ATOM 389 CB GLU A 25 -0.667 2.024 3.687 1.00 0.45 C ATOM 390 CG GLU A 25 -1.080 2.154 5.157 1.00 0.68 C ATOM 391 CD GLU A 25 -2.082 3.292 5.351 1.00 1.68 C ATOM 392 OE1 GLU A 25 -1.618 4.446 5.481 1.00 2.90 O ATOM 393 OE2 GLU A 25 -3.296 2.989 5.366 1.00 2.63 O ATOM 0 H GLU A 25 0.531 1.717 1.595 1.00 0.23 H new ATOM 0 HA GLU A 25 1.167 1.098 4.260 1.00 0.31 H new ATOM 0 HB2 GLU A 25 -0.274 2.976 3.329 1.00 0.45 H new ATOM 0 HB3 GLU A 25 -1.541 1.791 3.078 1.00 0.45 H new ATOM 0 HG2 GLU A 25 -1.520 1.217 5.498 1.00 0.68 H new ATOM 0 HG3 GLU A 25 -0.198 2.334 5.771 1.00 0.68 H new ATOM 400 N GLN A 26 -0.714 -1.102 2.716 1.00 0.30 N ATOM 401 CA GLN A 26 -1.156 -2.478 2.769 1.00 0.36 C ATOM 402 C GLN A 26 0.033 -3.414 2.914 1.00 0.31 C ATOM 403 O GLN A 26 0.018 -4.292 3.770 1.00 0.36 O ATOM 404 CB GLN A 26 -2.031 -2.787 1.547 1.00 0.47 C ATOM 405 CG GLN A 26 -2.401 -4.271 1.379 1.00 0.61 C ATOM 406 CD GLN A 26 -1.410 -5.036 0.498 1.00 1.93 C ATOM 407 OE1 GLN A 26 -1.068 -4.602 -0.596 1.00 3.23 O ATOM 408 NE2 GLN A 26 -0.952 -6.203 0.931 1.00 2.89 N ATOM 0 H GLN A 26 -0.846 -0.666 1.803 1.00 0.30 H new ATOM 0 HA GLN A 26 -1.775 -2.639 3.652 1.00 0.36 H new ATOM 0 HB2 GLN A 26 -2.949 -2.204 1.618 1.00 0.47 H new ATOM 0 HB3 GLN A 26 -1.509 -2.453 0.650 1.00 0.47 H new ATOM 0 HG2 GLN A 26 -2.446 -4.742 2.361 1.00 0.61 H new ATOM 0 HG3 GLN A 26 -3.398 -4.345 0.944 1.00 0.61 H new ATOM 0 HE21 GLN A 26 -1.241 -6.558 1.843 1.00 2.89 H new ATOM 0 HE22 GLN A 26 -0.311 -6.746 0.352 1.00 2.89 H new ATOM 417 N LEU A 27 1.080 -3.237 2.115 1.00 0.27 N ATOM 418 CA LEU A 27 2.247 -4.094 2.175 1.00 0.29 C ATOM 419 C LEU A 27 3.028 -3.824 3.453 1.00 0.20 C ATOM 420 O LEU A 27 3.820 -4.660 3.855 1.00 0.27 O ATOM 421 CB LEU A 27 3.123 -3.863 0.934 1.00 0.41 C ATOM 422 CG LEU A 27 2.893 -4.945 -0.140 1.00 0.73 C ATOM 423 CD1 LEU A 27 2.722 -4.344 -1.536 1.00 0.89 C ATOM 424 CD2 LEU A 27 4.079 -5.913 -0.164 1.00 1.24 C ATOM 0 H LEU A 27 1.139 -2.499 1.414 1.00 0.27 H new ATOM 0 HA LEU A 27 1.931 -5.137 2.186 1.00 0.29 H new ATOM 0 HB2 LEU A 27 2.905 -2.881 0.513 1.00 0.41 H new ATOM 0 HB3 LEU A 27 4.173 -3.859 1.226 1.00 0.41 H new ATOM 0 HG LEU A 27 1.974 -5.469 0.122 1.00 0.73 H new ATOM 0 HD11 LEU A 27 2.563 -5.144 -2.259 1.00 0.89 H new ATOM 0 HD12 LEU A 27 1.862 -3.674 -1.541 1.00 0.89 H new ATOM 0 HD13 LEU A 27 3.619 -3.786 -1.804 1.00 0.89 H new ATOM 0 HD21 LEU A 27 3.911 -6.675 -0.925 1.00 1.24 H new ATOM 0 HD22 LEU A 27 4.992 -5.364 -0.396 1.00 1.24 H new ATOM 0 HD23 LEU A 27 4.180 -6.389 0.811 1.00 1.24 H new ATOM 436 N ALA A 28 2.821 -2.678 4.096 1.00 0.19 N ATOM 437 CA ALA A 28 3.589 -2.232 5.241 1.00 0.24 C ATOM 438 C ALA A 28 2.915 -2.763 6.490 1.00 0.25 C ATOM 439 O ALA A 28 3.541 -3.431 7.304 1.00 0.26 O ATOM 440 CB ALA A 28 3.677 -0.703 5.272 1.00 0.33 C ATOM 0 H ALA A 28 2.092 -2.019 3.822 1.00 0.19 H new ATOM 0 HA ALA A 28 4.610 -2.610 5.181 1.00 0.24 H new ATOM 0 HB1 ALA A 28 4.258 -0.389 6.139 1.00 0.33 H new ATOM 0 HB2 ALA A 28 4.162 -0.348 4.363 1.00 0.33 H new ATOM 0 HB3 ALA A 28 2.674 -0.282 5.336 1.00 0.33 H new ATOM 446 N GLN A 29 1.612 -2.525 6.618 1.00 0.31 N ATOM 447 CA GLN A 29 0.818 -3.101 7.683 1.00 0.40 C ATOM 448 C GLN A 29 0.891 -4.622 7.605 1.00 0.34 C ATOM 449 O GLN A 29 0.978 -5.283 8.631 1.00 0.36 O ATOM 450 CB GLN A 29 -0.622 -2.581 7.631 1.00 0.58 C ATOM 451 CG GLN A 29 -1.480 -3.247 8.717 1.00 0.66 C ATOM 452 CD GLN A 29 -2.635 -2.361 9.170 1.00 1.65 C ATOM 453 OE1 GLN A 29 -2.577 -1.757 10.232 1.00 2.89 O ATOM 454 NE2 GLN A 29 -3.705 -2.269 8.390 1.00 2.43 N ATOM 0 H GLN A 29 1.084 -1.927 5.983 1.00 0.31 H new ATOM 0 HA GLN A 29 1.222 -2.795 8.648 1.00 0.40 H new ATOM 0 HB2 GLN A 29 -0.628 -1.500 7.768 1.00 0.58 H new ATOM 0 HB3 GLN A 29 -1.051 -2.781 6.649 1.00 0.58 H new ATOM 0 HG2 GLN A 29 -1.876 -4.189 8.337 1.00 0.66 H new ATOM 0 HG3 GLN A 29 -0.852 -3.488 9.575 1.00 0.66 H new ATOM 0 HE21 GLN A 29 -3.738 -2.779 7.507 1.00 2.43 H new ATOM 0 HE22 GLN A 29 -4.494 -1.688 8.673 1.00 2.43 H new ATOM 463 N GLN A 30 0.894 -5.195 6.405 1.00 0.33 N ATOM 464 CA GLN A 30 0.875 -6.636 6.217 1.00 0.38 C ATOM 465 C GLN A 30 2.285 -7.199 6.099 1.00 0.33 C ATOM 466 O GLN A 30 2.461 -8.406 6.029 1.00 0.51 O ATOM 467 CB GLN A 30 0.015 -6.966 5.001 1.00 0.59 C ATOM 468 CG GLN A 30 -0.470 -8.420 4.999 1.00 0.68 C ATOM 469 CD GLN A 30 -1.736 -8.564 4.160 1.00 1.74 C ATOM 470 OE1 GLN A 30 -1.865 -7.959 3.101 1.00 2.78 O ATOM 471 NE2 GLN A 30 -2.701 -9.346 4.628 1.00 2.55 N ATOM 0 H GLN A 30 0.910 -4.667 5.533 1.00 0.33 H new ATOM 0 HA GLN A 30 0.434 -7.112 7.093 1.00 0.38 H new ATOM 0 HB2 GLN A 30 -0.847 -6.299 4.979 1.00 0.59 H new ATOM 0 HB3 GLN A 30 0.588 -6.777 4.093 1.00 0.59 H new ATOM 0 HG2 GLN A 30 0.311 -9.069 4.602 1.00 0.68 H new ATOM 0 HG3 GLN A 30 -0.666 -8.745 6.021 1.00 0.68 H new ATOM 0 HE21 GLN A 30 -2.574 -9.840 5.511 1.00 2.55 H new ATOM 0 HE22 GLN A 30 -3.570 -9.453 4.105 1.00 2.55 H new ATOM 480 N ALA A 31 3.297 -6.339 6.133 1.00 0.24 N ATOM 481 CA ALA A 31 4.675 -6.735 6.327 1.00 0.31 C ATOM 482 C ALA A 31 4.943 -6.847 7.814 1.00 0.28 C ATOM 483 O ALA A 31 5.516 -7.828 8.251 1.00 0.31 O ATOM 484 CB ALA A 31 5.645 -5.718 5.727 1.00 0.35 C ATOM 0 H ALA A 31 3.174 -5.332 6.024 1.00 0.24 H new ATOM 0 HA ALA A 31 4.830 -7.690 5.825 1.00 0.31 H new ATOM 0 HB1 ALA A 31 6.670 -6.051 5.893 1.00 0.35 H new ATOM 0 HB2 ALA A 31 5.462 -5.628 4.656 1.00 0.35 H new ATOM 0 HB3 ALA A 31 5.497 -4.749 6.203 1.00 0.35 H new ATOM 490 N HIS A 32 4.590 -5.831 8.595 1.00 0.27 N ATOM 491 CA HIS A 32 5.009 -5.696 9.972 1.00 0.32 C ATOM 492 C HIS A 32 4.068 -6.495 10.844 1.00 0.28 C ATOM 493 O HIS A 32 4.525 -7.178 11.747 1.00 0.30 O ATOM 494 CB HIS A 32 5.024 -4.223 10.404 1.00 0.44 C ATOM 495 CG HIS A 32 6.251 -3.829 11.194 1.00 0.60 C ATOM 496 ND1 HIS A 32 6.695 -2.538 11.386 1.00 0.88 N ATOM 497 CD2 HIS A 32 7.128 -4.664 11.839 1.00 0.92 C ATOM 498 CE1 HIS A 32 7.822 -2.601 12.117 1.00 0.90 C ATOM 499 NE2 HIS A 32 8.124 -3.874 12.414 1.00 0.92 N ATOM 0 H HIS A 32 3.993 -5.068 8.276 1.00 0.27 H new ATOM 0 HA HIS A 32 6.025 -6.076 10.078 1.00 0.32 H new ATOM 0 HB2 HIS A 32 4.958 -3.594 9.517 1.00 0.44 H new ATOM 0 HB3 HIS A 32 4.137 -4.022 11.005 1.00 0.44 H new ATOM 0 HD2 HIS A 32 7.060 -5.741 11.892 1.00 0.92 H new ATOM 0 HE1 HIS A 32 8.404 -1.744 12.423 1.00 0.90 H new ATOM 0 HE2 HIS A 32 8.925 -4.200 12.954 1.00 0.92 H new ATOM 507 N SER A 33 2.766 -6.436 10.562 1.00 0.32 N ATOM 508 CA SER A 33 1.800 -7.308 11.217 1.00 0.39 C ATOM 509 C SER A 33 2.185 -8.749 10.924 1.00 0.34 C ATOM 510 O SER A 33 2.401 -9.540 11.843 1.00 0.34 O ATOM 511 CB SER A 33 0.366 -7.001 10.767 1.00 0.51 C ATOM 512 OG SER A 33 -0.569 -7.727 11.536 1.00 0.64 O ATOM 0 H SER A 33 2.359 -5.792 9.884 1.00 0.32 H new ATOM 0 HA SER A 33 1.821 -7.136 12.293 1.00 0.39 H new ATOM 0 HB2 SER A 33 0.171 -5.933 10.863 1.00 0.51 H new ATOM 0 HB3 SER A 33 0.250 -7.253 9.713 1.00 0.51 H new ATOM 0 HG SER A 33 -1.477 -7.515 11.233 1.00 0.64 H new ATOM 518 N ASN A 34 2.345 -9.078 9.639 1.00 0.35 N ATOM 519 CA ASN A 34 2.671 -10.451 9.277 1.00 0.39 C ATOM 520 C ASN A 34 3.987 -10.882 9.900 1.00 0.34 C ATOM 521 O ASN A 34 4.094 -11.999 10.370 1.00 0.41 O ATOM 522 CB ASN A 34 2.710 -10.669 7.768 1.00 0.51 C ATOM 523 CG ASN A 34 2.869 -12.151 7.455 1.00 0.79 C ATOM 524 OD1 ASN A 34 1.901 -12.898 7.498 1.00 1.24 O ATOM 525 ND2 ASN A 34 4.078 -12.605 7.149 1.00 1.51 N ATOM 0 H ASN A 34 2.256 -8.431 8.856 1.00 0.35 H new ATOM 0 HA ASN A 34 1.867 -11.071 9.674 1.00 0.39 H new ATOM 0 HB2 ASN A 34 1.794 -10.290 7.315 1.00 0.51 H new ATOM 0 HB3 ASN A 34 3.537 -10.107 7.333 1.00 0.51 H new ATOM 0 HD21 ASN A 34 4.214 -13.595 6.944 1.00 1.51 H new ATOM 0 HD22 ASN A 34 4.871 -11.964 7.119 1.00 1.51 H new ATOM 532 N ARG A 35 4.994 -10.014 9.921 1.00 0.29 N ATOM 533 CA ARG A 35 6.290 -10.272 10.513 1.00 0.35 C ATOM 534 C ARG A 35 6.178 -10.347 12.015 1.00 0.33 C ATOM 535 O ARG A 35 6.988 -11.024 12.607 1.00 0.40 O ATOM 536 CB ARG A 35 7.332 -9.212 10.134 1.00 0.45 C ATOM 537 CG ARG A 35 7.849 -9.435 8.708 1.00 1.80 C ATOM 538 CD ARG A 35 8.508 -8.168 8.144 1.00 2.63 C ATOM 539 NE ARG A 35 9.963 -8.319 7.986 1.00 3.04 N ATOM 540 CZ ARG A 35 10.728 -7.582 7.171 1.00 3.89 C ATOM 541 NH1 ARG A 35 10.194 -6.573 6.481 1.00 4.53 N ATOM 542 NH2 ARG A 35 12.027 -7.857 7.042 1.00 4.66 N ATOM 0 H ARG A 35 4.922 -9.083 9.511 1.00 0.29 H new ATOM 0 HA ARG A 35 6.629 -11.229 10.116 1.00 0.35 H new ATOM 0 HB2 ARG A 35 6.891 -8.218 10.213 1.00 0.45 H new ATOM 0 HB3 ARG A 35 8.165 -9.248 10.836 1.00 0.45 H new ATOM 0 HG2 ARG A 35 8.569 -10.253 8.705 1.00 1.80 H new ATOM 0 HG3 ARG A 35 7.023 -9.735 8.063 1.00 1.80 H new ATOM 0 HD2 ARG A 35 8.063 -7.929 7.178 1.00 2.63 H new ATOM 0 HD3 ARG A 35 8.302 -7.328 8.807 1.00 2.63 H new ATOM 0 HE ARG A 35 10.424 -9.041 8.540 1.00 3.04 H new ATOM 0 HH11 ARG A 35 9.201 -6.361 6.574 1.00 4.53 H new ATOM 0 HH12 ARG A 35 10.779 -6.013 5.861 1.00 4.53 H new ATOM 0 HH21 ARG A 35 12.439 -8.630 7.565 1.00 4.66 H new ATOM 0 HH22 ARG A 35 12.608 -7.294 6.421 1.00 4.66 H new ATOM 556 N LYS A 36 5.224 -9.692 12.665 1.00 0.33 N ATOM 557 CA LYS A 36 5.119 -9.811 14.109 1.00 0.40 C ATOM 558 C LYS A 36 4.660 -11.223 14.452 1.00 0.28 C ATOM 559 O LYS A 36 5.245 -11.899 15.292 1.00 0.35 O ATOM 560 CB LYS A 36 4.215 -8.742 14.714 1.00 0.55 C ATOM 561 CG LYS A 36 4.778 -8.274 16.064 1.00 0.71 C ATOM 562 CD LYS A 36 3.705 -7.618 16.943 1.00 1.56 C ATOM 563 CE LYS A 36 4.100 -6.191 17.341 1.00 1.91 C ATOM 564 NZ LYS A 36 3.148 -5.617 18.317 1.00 2.64 N ATOM 0 H LYS A 36 4.529 -9.088 12.227 1.00 0.33 H new ATOM 0 HA LYS A 36 6.099 -9.639 14.553 1.00 0.40 H new ATOM 0 HB2 LYS A 36 4.134 -7.895 14.032 1.00 0.55 H new ATOM 0 HB3 LYS A 36 3.209 -9.140 14.849 1.00 0.55 H new ATOM 0 HG2 LYS A 36 5.207 -9.126 16.592 1.00 0.71 H new ATOM 0 HG3 LYS A 36 5.588 -7.565 15.892 1.00 0.71 H new ATOM 0 HD2 LYS A 36 2.756 -7.598 16.407 1.00 1.56 H new ATOM 0 HD3 LYS A 36 3.551 -8.218 17.840 1.00 1.56 H new ATOM 0 HE2 LYS A 36 5.103 -6.196 17.769 1.00 1.91 H new ATOM 0 HE3 LYS A 36 4.136 -5.561 16.452 1.00 1.91 H new ATOM 0 HZ1 LYS A 36 3.445 -4.651 18.565 1.00 2.64 H new ATOM 0 HZ2 LYS A 36 2.196 -5.590 17.899 1.00 2.64 H new ATOM 0 HZ3 LYS A 36 3.133 -6.205 19.175 1.00 2.64 H new ATOM 578 N LEU A 37 3.593 -11.676 13.791 1.00 0.26 N ATOM 579 CA LEU A 37 3.043 -13.002 14.040 1.00 0.33 C ATOM 580 C LEU A 37 3.991 -14.086 13.534 1.00 0.23 C ATOM 581 O LEU A 37 4.205 -15.091 14.200 1.00 0.33 O ATOM 582 CB LEU A 37 1.649 -13.143 13.402 1.00 0.60 C ATOM 583 CG LEU A 37 0.543 -12.499 14.262 1.00 1.64 C ATOM 584 CD1 LEU A 37 0.046 -11.179 13.667 1.00 2.56 C ATOM 585 CD2 LEU A 37 -0.646 -13.454 14.392 1.00 2.14 C ATOM 0 H LEU A 37 3.095 -11.141 13.080 1.00 0.26 H new ATOM 0 HA LEU A 37 2.934 -13.129 15.117 1.00 0.33 H new ATOM 0 HB2 LEU A 37 1.655 -12.679 12.415 1.00 0.60 H new ATOM 0 HB3 LEU A 37 1.424 -14.200 13.256 1.00 0.60 H new ATOM 0 HG LEU A 37 0.979 -12.295 15.240 1.00 1.64 H new ATOM 0 HD11 LEU A 37 -0.732 -10.762 14.306 1.00 2.56 H new ATOM 0 HD12 LEU A 37 0.876 -10.475 13.599 1.00 2.56 H new ATOM 0 HD13 LEU A 37 -0.360 -11.359 12.671 1.00 2.56 H new ATOM 0 HD21 LEU A 37 -1.421 -12.989 15.001 1.00 2.14 H new ATOM 0 HD22 LEU A 37 -1.046 -13.674 13.402 1.00 2.14 H new ATOM 0 HD23 LEU A 37 -0.319 -14.380 14.865 1.00 2.14 H new ATOM 597 N MET A 38 4.576 -13.888 12.358 1.00 0.21 N ATOM 598 CA MET A 38 5.468 -14.840 11.712 1.00 0.37 C ATOM 599 C MET A 38 6.718 -14.961 12.552 1.00 0.43 C ATOM 600 O MET A 38 7.212 -16.059 12.779 1.00 0.53 O ATOM 601 CB MET A 38 5.820 -14.347 10.309 1.00 0.47 C ATOM 602 CG MET A 38 6.753 -15.263 9.507 1.00 0.73 C ATOM 603 SD MET A 38 5.941 -16.312 8.270 1.00 2.75 S ATOM 604 CE MET A 38 5.323 -17.645 9.326 1.00 4.15 C ATOM 0 H MET A 38 4.438 -13.037 11.814 1.00 0.21 H new ATOM 0 HA MET A 38 4.985 -15.813 11.623 1.00 0.37 H new ATOM 0 HB2 MET A 38 4.896 -14.214 9.746 1.00 0.47 H new ATOM 0 HB3 MET A 38 6.286 -13.365 10.393 1.00 0.47 H new ATOM 0 HG2 MET A 38 7.496 -14.645 9.003 1.00 0.73 H new ATOM 0 HG3 MET A 38 7.292 -15.904 10.204 1.00 0.73 H new ATOM 0 HE1 MET A 38 4.987 -18.475 8.705 1.00 4.15 H new ATOM 0 HE2 MET A 38 6.121 -17.986 9.986 1.00 4.15 H new ATOM 0 HE3 MET A 38 4.489 -17.278 9.924 1.00 4.15 H new ATOM 614 N GLU A 39 7.217 -13.820 13.024 1.00 0.42 N ATOM 615 CA GLU A 39 8.391 -13.834 13.891 1.00 0.57 C ATOM 616 C GLU A 39 8.095 -14.584 15.191 1.00 0.55 C ATOM 617 O GLU A 39 9.012 -15.116 15.812 1.00 0.66 O ATOM 618 CB GLU A 39 8.887 -12.407 14.122 1.00 0.72 C ATOM 619 CG GLU A 39 10.174 -12.317 14.944 1.00 1.12 C ATOM 620 CD GLU A 39 10.860 -10.964 14.732 1.00 2.25 C ATOM 621 OE1 GLU A 39 10.181 -9.931 14.932 1.00 2.71 O ATOM 622 OE2 GLU A 39 12.053 -10.976 14.353 1.00 3.47 O ATOM 0 H GLU A 39 6.837 -12.894 12.826 1.00 0.42 H new ATOM 0 HA GLU A 39 9.199 -14.378 13.402 1.00 0.57 H new ATOM 0 HB2 GLU A 39 9.052 -11.931 13.156 1.00 0.72 H new ATOM 0 HB3 GLU A 39 8.106 -11.840 14.628 1.00 0.72 H new ATOM 0 HG2 GLU A 39 9.946 -12.453 16.001 1.00 1.12 H new ATOM 0 HG3 GLU A 39 10.851 -13.122 14.658 1.00 1.12 H new ATOM 629 N ILE A 40 6.822 -14.677 15.594 1.00 0.45 N ATOM 630 CA ILE A 40 6.474 -15.486 16.756 1.00 0.50 C ATOM 631 C ILE A 40 6.600 -16.967 16.422 1.00 0.53 C ATOM 632 O ILE A 40 7.140 -17.740 17.211 1.00 0.61 O ATOM 633 CB ILE A 40 5.085 -15.113 17.322 1.00 0.53 C ATOM 634 CG1 ILE A 40 5.244 -14.706 18.798 1.00 0.66 C ATOM 635 CG2 ILE A 40 3.985 -16.187 17.211 1.00 0.58 C ATOM 636 CD1 ILE A 40 5.786 -15.826 19.701 1.00 0.74 C ATOM 0 H ILE A 40 6.035 -14.212 15.141 1.00 0.45 H new ATOM 0 HA ILE A 40 7.183 -15.270 17.555 1.00 0.50 H new ATOM 0 HB ILE A 40 4.735 -14.296 16.691 1.00 0.53 H new ATOM 0 HG12 ILE A 40 5.915 -13.849 18.858 1.00 0.66 H new ATOM 0 HG13 ILE A 40 4.277 -14.381 19.181 1.00 0.66 H new ATOM 0 HG21 ILE A 40 3.059 -15.806 17.642 1.00 0.58 H new ATOM 0 HG22 ILE A 40 3.822 -16.434 16.162 1.00 0.58 H new ATOM 0 HG23 ILE A 40 4.295 -17.082 17.750 1.00 0.58 H new ATOM 0 HD11 ILE A 40 5.869 -15.460 20.724 1.00 0.74 H new ATOM 0 HD12 ILE A 40 5.105 -16.677 19.674 1.00 0.74 H new ATOM 0 HD13 ILE A 40 6.769 -16.136 19.346 1.00 0.74 H new ATOM 648 N ILE A 41 6.082 -17.380 15.265 1.00 0.49 N ATOM 649 CA ILE A 41 6.120 -18.777 14.846 1.00 0.56 C ATOM 650 C ILE A 41 7.461 -19.074 14.157 1.00 0.64 C ATOM 651 O ILE A 41 7.521 -19.573 13.036 1.00 0.81 O ATOM 652 CB ILE A 41 4.850 -19.124 14.036 1.00 0.58 C ATOM 653 CG1 ILE A 41 4.782 -20.629 13.718 1.00 1.75 C ATOM 654 CG2 ILE A 41 4.679 -18.270 12.775 1.00 1.41 C ATOM 655 CD1 ILE A 41 3.347 -21.101 13.454 1.00 2.10 C ATOM 0 H ILE A 41 5.627 -16.758 14.597 1.00 0.49 H new ATOM 0 HA ILE A 41 6.089 -19.451 15.702 1.00 0.56 H new ATOM 0 HB ILE A 41 4.005 -18.876 14.678 1.00 0.58 H new ATOM 0 HG12 ILE A 41 5.399 -20.842 12.845 1.00 1.75 H new ATOM 0 HG13 ILE A 41 5.201 -21.194 14.551 1.00 1.75 H new ATOM 0 HG21 ILE A 41 3.768 -18.567 12.255 1.00 1.41 H new ATOM 0 HG22 ILE A 41 4.611 -17.219 13.054 1.00 1.41 H new ATOM 0 HG23 ILE A 41 5.536 -18.416 12.117 1.00 1.41 H new ATOM 0 HD11 ILE A 41 3.350 -22.169 13.234 1.00 2.10 H new ATOM 0 HD12 ILE A 41 2.734 -20.914 14.336 1.00 2.10 H new ATOM 0 HD13 ILE A 41 2.936 -20.557 12.604 1.00 2.10 H new