USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=5 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= -0.239 X(o=-0.24,f=-0.0053) USER MOD Single : A 21 MET CE :methyl 175:sc= -0.303 (180deg=-0.373) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 29 GLN : amide:sc= -0.656 K(o=-0.66,f=-2.8!) USER MOD Single : A 30 GLN : amide:sc= -0.144 K(o=-0.14,f=-2.7!) USER MOD Single : A 32 HIS : no HE2:sc= 0.181 K(o=0.18,f=-2.8!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 36 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0156) USER MOD Single : A 38 MET CE :methyl -130:sc= 0 (180deg=-0.0156) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -2.520 10.142 -12.538 1.00 0.72 N ATOM 187 CA HIS A 13 -1.371 10.665 -11.825 1.00 0.64 C ATOM 188 C HIS A 13 -1.549 10.409 -10.326 1.00 0.49 C ATOM 189 O HIS A 13 -0.624 9.959 -9.653 1.00 0.46 O ATOM 190 CB HIS A 13 -1.158 12.141 -12.190 1.00 0.69 C ATOM 191 CG HIS A 13 -0.645 12.357 -13.603 1.00 2.40 C ATOM 192 ND1 HIS A 13 0.174 13.389 -14.010 1.00 2.80 N ATOM 193 CD2 HIS A 13 -0.883 11.574 -14.706 1.00 4.53 C ATOM 194 CE1 HIS A 13 0.422 13.222 -15.322 1.00 4.45 C ATOM 195 NE2 HIS A 13 -0.192 12.127 -15.786 1.00 5.59 N ATOM 0 HA HIS A 13 -0.457 10.150 -12.121 1.00 0.64 H new ATOM 0 HB2 HIS A 13 -2.101 12.674 -12.071 1.00 0.69 H new ATOM 0 HB3 HIS A 13 -0.452 12.581 -11.486 1.00 0.69 H new ATOM 0 HD2 HIS A 13 -1.497 10.686 -14.733 1.00 4.53 H new ATOM 0 HE1 HIS A 13 1.033 13.882 -15.919 1.00 4.45 H new ATOM 0 HE2 HIS A 13 -0.161 11.767 -16.740 1.00 5.59 H new ATOM 203 N LEU A 14 -2.756 10.624 -9.802 1.00 0.48 N ATOM 204 CA LEU A 14 -3.050 10.435 -8.388 1.00 0.40 C ATOM 205 C LEU A 14 -3.232 8.964 -8.024 1.00 0.46 C ATOM 206 O LEU A 14 -3.320 8.652 -6.842 1.00 0.41 O ATOM 207 CB LEU A 14 -4.212 11.345 -7.938 1.00 0.44 C ATOM 208 CG LEU A 14 -5.624 10.723 -7.881 1.00 1.72 C ATOM 209 CD1 LEU A 14 -5.912 9.973 -6.573 1.00 2.52 C ATOM 210 CD2 LEU A 14 -6.666 11.839 -8.013 1.00 2.56 C ATOM 0 H LEU A 14 -3.557 10.935 -10.351 1.00 0.48 H new ATOM 0 HA LEU A 14 -2.179 10.752 -7.815 1.00 0.40 H new ATOM 0 HB2 LEU A 14 -3.974 11.729 -6.946 1.00 0.44 H new ATOM 0 HB3 LEU A 14 -4.249 12.201 -8.611 1.00 0.44 H new ATOM 0 HG LEU A 14 -5.677 10.003 -8.698 1.00 1.72 H new ATOM 0 HD11 LEU A 14 -6.921 9.563 -6.604 1.00 2.52 H new ATOM 0 HD12 LEU A 14 -5.194 9.162 -6.453 1.00 2.52 H new ATOM 0 HD13 LEU A 14 -5.825 10.661 -5.732 1.00 2.52 H new ATOM 0 HD21 LEU A 14 -7.667 11.409 -7.974 1.00 2.56 H new ATOM 0 HD22 LEU A 14 -6.544 12.549 -7.195 1.00 2.56 H new ATOM 0 HD23 LEU A 14 -6.529 12.354 -8.964 1.00 2.56 H new ATOM 235 N ARG A 16 -0.803 7.077 -8.229 1.00 0.57 N ATOM 236 CA ARG A 16 0.421 6.937 -7.449 1.00 0.53 C ATOM 237 C ARG A 16 0.278 7.459 -6.012 1.00 0.40 C ATOM 238 O ARG A 16 1.247 7.504 -5.267 1.00 0.59 O ATOM 239 CB ARG A 16 1.611 7.569 -8.190 1.00 0.70 C ATOM 240 CG ARG A 16 2.399 6.521 -8.982 1.00 0.87 C ATOM 241 CD ARG A 16 1.570 5.798 -10.049 1.00 0.97 C ATOM 242 NE ARG A 16 2.446 4.979 -10.901 1.00 1.29 N ATOM 243 CZ ARG A 16 2.053 4.230 -11.939 1.00 1.96 C ATOM 244 NH1 ARG A 16 0.756 4.091 -12.212 1.00 2.72 N ATOM 245 NH2 ARG A 16 2.963 3.623 -12.704 1.00 2.22 N ATOM 0 HA ARG A 16 0.621 5.870 -7.347 1.00 0.53 H new ATOM 0 HB2 ARG A 16 1.250 8.343 -8.867 1.00 0.70 H new ATOM 0 HB3 ARG A 16 2.271 8.056 -7.472 1.00 0.70 H new ATOM 0 HG2 ARG A 16 3.249 7.006 -9.463 1.00 0.87 H new ATOM 0 HG3 ARG A 16 2.803 5.784 -8.288 1.00 0.87 H new ATOM 0 HD2 ARG A 16 0.820 5.167 -9.572 1.00 0.97 H new ATOM 0 HD3 ARG A 16 1.034 6.525 -10.658 1.00 0.97 H new ATOM 0 HE ARG A 16 3.442 4.982 -10.681 1.00 1.29 H new ATOM 0 HH11 ARG A 16 0.060 4.556 -11.630 1.00 2.72 H new ATOM 0 HH12 ARG A 16 0.460 3.520 -13.003 1.00 2.72 H new ATOM 0 HH21 ARG A 16 3.956 3.730 -12.497 1.00 2.22 H new ATOM 0 HH22 ARG A 16 2.665 3.052 -13.495 1.00 2.22 H new ATOM 259 N GLU A 17 -0.940 7.774 -5.587 1.00 0.31 N ATOM 260 CA GLU A 17 -1.327 8.012 -4.220 1.00 0.27 C ATOM 261 C GLU A 17 -2.309 6.903 -3.832 1.00 0.31 C ATOM 262 O GLU A 17 -2.036 6.062 -2.985 1.00 0.33 O ATOM 263 CB GLU A 17 -1.950 9.402 -4.097 1.00 0.36 C ATOM 264 CG GLU A 17 -1.173 10.309 -3.138 1.00 0.45 C ATOM 265 CD GLU A 17 -2.047 11.452 -2.617 1.00 1.52 C ATOM 266 OE1 GLU A 17 -2.870 11.958 -3.411 1.00 2.32 O ATOM 267 OE2 GLU A 17 -1.893 11.788 -1.423 1.00 3.01 O ATOM 0 H GLU A 17 -1.723 7.874 -6.233 1.00 0.31 H new ATOM 0 HA GLU A 17 -0.471 7.990 -3.545 1.00 0.27 H new ATOM 0 HB2 GLU A 17 -1.989 9.868 -5.082 1.00 0.36 H new ATOM 0 HB3 GLU A 17 -2.978 9.306 -3.749 1.00 0.36 H new ATOM 0 HG2 GLU A 17 -0.803 9.721 -2.298 1.00 0.45 H new ATOM 0 HG3 GLU A 17 -0.302 10.719 -3.649 1.00 0.45 H new ATOM 274 N VAL A 18 -3.465 6.824 -4.483 1.00 0.42 N ATOM 275 CA VAL A 18 -4.535 6.001 -3.927 1.00 0.57 C ATOM 276 C VAL A 18 -4.316 4.516 -4.213 1.00 0.64 C ATOM 277 O VAL A 18 -5.031 3.677 -3.674 1.00 0.77 O ATOM 278 CB VAL A 18 -5.910 6.489 -4.439 1.00 0.73 C ATOM 279 CG1 VAL A 18 -6.655 5.549 -5.404 1.00 0.89 C ATOM 280 CG2 VAL A 18 -6.843 6.720 -3.257 1.00 0.85 C ATOM 0 H VAL A 18 -3.682 7.298 -5.360 1.00 0.42 H new ATOM 0 HA VAL A 18 -4.519 6.113 -2.843 1.00 0.57 H new ATOM 0 HB VAL A 18 -5.668 7.392 -4.999 1.00 0.73 H new ATOM 0 HG11 VAL A 18 -7.604 6.001 -5.692 1.00 0.89 H new ATOM 0 HG12 VAL A 18 -6.047 5.384 -6.294 1.00 0.89 H new ATOM 0 HG13 VAL A 18 -6.842 4.595 -4.911 1.00 0.89 H new ATOM 0 HG21 VAL A 18 -7.812 7.064 -3.620 1.00 0.85 H new ATOM 0 HG22 VAL A 18 -6.972 5.788 -2.707 1.00 0.85 H new ATOM 0 HG23 VAL A 18 -6.414 7.474 -2.597 1.00 0.85 H new ATOM 290 N LEU A 19 -3.324 4.179 -5.036 1.00 0.63 N ATOM 291 CA LEU A 19 -2.942 2.821 -5.341 1.00 0.74 C ATOM 292 C LEU A 19 -1.525 2.561 -4.869 1.00 0.66 C ATOM 293 O LEU A 19 -1.283 1.518 -4.289 1.00 0.68 O ATOM 294 CB LEU A 19 -3.138 2.552 -6.834 1.00 0.90 C ATOM 295 CG LEU A 19 -3.210 1.050 -7.150 1.00 1.05 C ATOM 296 CD1 LEU A 19 -4.119 0.840 -8.364 1.00 1.14 C ATOM 297 CD2 LEU A 19 -1.834 0.454 -7.470 1.00 1.13 C ATOM 0 H LEU A 19 -2.753 4.873 -5.519 1.00 0.63 H new ATOM 0 HA LEU A 19 -3.582 2.120 -4.805 1.00 0.74 H new ATOM 0 HB2 LEU A 19 -4.054 3.037 -7.171 1.00 0.90 H new ATOM 0 HB3 LEU A 19 -2.316 3.000 -7.393 1.00 0.90 H new ATOM 0 HG LEU A 19 -3.600 0.548 -6.265 1.00 1.05 H new ATOM 0 HD11 LEU A 19 -4.176 -0.223 -8.596 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -5.117 1.217 -8.141 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -3.712 1.377 -9.221 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -1.939 -0.609 -7.686 1.00 1.13 H new ATOM 0 HD22 LEU A 19 -1.411 0.960 -8.338 1.00 1.13 H new ATOM 0 HD23 LEU A 19 -1.172 0.586 -6.614 1.00 1.13 H new ATOM 309 N GLU A 20 -0.575 3.467 -5.083 1.00 0.60 N ATOM 310 CA GLU A 20 0.771 3.246 -4.578 1.00 0.58 C ATOM 311 C GLU A 20 0.815 3.430 -3.071 1.00 0.41 C ATOM 312 O GLU A 20 1.358 2.585 -2.374 1.00 0.39 O ATOM 313 CB GLU A 20 1.792 4.161 -5.253 1.00 0.66 C ATOM 314 CG GLU A 20 3.209 3.597 -5.096 1.00 0.71 C ATOM 315 CD GLU A 20 4.200 4.336 -5.997 1.00 1.75 C ATOM 316 OE1 GLU A 20 4.186 4.037 -7.214 1.00 3.14 O ATOM 317 OE2 GLU A 20 4.953 5.180 -5.466 1.00 2.54 O ATOM 0 H GLU A 20 -0.709 4.341 -5.591 1.00 0.60 H new ATOM 0 HA GLU A 20 1.040 2.217 -4.818 1.00 0.58 H new ATOM 0 HB2 GLU A 20 1.551 4.265 -6.311 1.00 0.66 H new ATOM 0 HB3 GLU A 20 1.741 5.158 -4.815 1.00 0.66 H new ATOM 0 HG2 GLU A 20 3.525 3.683 -4.056 1.00 0.71 H new ATOM 0 HG3 GLU A 20 3.210 2.535 -5.343 1.00 0.71 H new ATOM 324 N MET A 21 0.246 4.521 -2.563 1.00 0.30 N ATOM 325 CA MET A 21 0.241 4.806 -1.137 1.00 0.23 C ATOM 326 C MET A 21 -0.633 3.787 -0.443 1.00 0.25 C ATOM 327 O MET A 21 -0.222 3.210 0.553 1.00 0.26 O ATOM 328 CB MET A 21 -0.282 6.210 -0.826 1.00 0.31 C ATOM 329 CG MET A 21 0.497 6.871 0.311 1.00 0.43 C ATOM 330 SD MET A 21 0.274 8.667 0.428 1.00 1.93 S ATOM 331 CE MET A 21 -1.523 8.820 0.225 1.00 2.63 C ATOM 0 H MET A 21 -0.222 5.228 -3.130 1.00 0.30 H new ATOM 0 HA MET A 21 1.270 4.753 -0.780 1.00 0.23 H new ATOM 0 HB2 MET A 21 -0.213 6.829 -1.721 1.00 0.31 H new ATOM 0 HB3 MET A 21 -1.337 6.153 -0.558 1.00 0.31 H new ATOM 0 HG2 MET A 21 0.194 6.417 1.255 1.00 0.43 H new ATOM 0 HG3 MET A 21 1.558 6.657 0.181 1.00 0.43 H new ATOM 0 HE1 MET A 21 -1.818 9.860 0.363 1.00 2.63 H new ATOM 0 HE2 MET A 21 -1.805 8.493 -0.776 1.00 2.63 H new ATOM 0 HE3 MET A 21 -2.027 8.199 0.965 1.00 2.63 H new ATOM 341 N ALA A 22 -1.842 3.564 -0.963 1.00 0.38 N ATOM 342 CA ALA A 22 -2.721 2.565 -0.365 1.00 0.52 C ATOM 343 C ALA A 22 -2.055 1.189 -0.369 1.00 0.51 C ATOM 344 O ALA A 22 -2.006 0.510 0.653 1.00 0.54 O ATOM 345 CB ALA A 22 -4.063 2.507 -1.091 1.00 0.68 C ATOM 0 H ALA A 22 -2.225 4.048 -1.775 1.00 0.38 H new ATOM 0 HA ALA A 22 -2.906 2.860 0.668 1.00 0.52 H new ATOM 0 HB1 ALA A 22 -4.697 1.754 -0.624 1.00 0.68 H new ATOM 0 HB2 ALA A 22 -4.551 3.480 -1.032 1.00 0.68 H new ATOM 0 HB3 ALA A 22 -3.900 2.246 -2.137 1.00 0.68 H new ATOM 351 N ARG A 23 -1.538 0.756 -1.523 1.00 0.55 N ATOM 352 CA ARG A 23 -0.968 -0.579 -1.630 1.00 0.64 C ATOM 353 C ARG A 23 0.266 -0.703 -0.755 1.00 0.48 C ATOM 354 O ARG A 23 0.538 -1.786 -0.256 1.00 0.47 O ATOM 355 CB ARG A 23 -0.651 -0.938 -3.084 1.00 0.84 C ATOM 356 CG ARG A 23 -0.177 -2.388 -3.202 1.00 1.33 C ATOM 357 CD ARG A 23 -0.088 -2.819 -4.669 1.00 1.50 C ATOM 358 NE ARG A 23 0.950 -2.072 -5.396 1.00 1.91 N ATOM 359 CZ ARG A 23 1.162 -2.144 -6.716 1.00 2.87 C ATOM 360 NH1 ARG A 23 0.382 -2.918 -7.474 1.00 3.35 N ATOM 361 NH2 ARG A 23 2.153 -1.449 -7.275 1.00 4.30 N ATOM 0 H ARG A 23 -1.505 1.306 -2.382 1.00 0.55 H new ATOM 0 HA ARG A 23 -1.713 -1.291 -1.275 1.00 0.64 H new ATOM 0 HB2 ARG A 23 -1.538 -0.791 -3.700 1.00 0.84 H new ATOM 0 HB3 ARG A 23 0.118 -0.268 -3.468 1.00 0.84 H new ATOM 0 HG2 ARG A 23 0.799 -2.495 -2.728 1.00 1.33 H new ATOM 0 HG3 ARG A 23 -0.865 -3.044 -2.668 1.00 1.33 H new ATOM 0 HD2 ARG A 23 0.128 -3.886 -4.722 1.00 1.50 H new ATOM 0 HD3 ARG A 23 -1.053 -2.665 -5.152 1.00 1.50 H new ATOM 0 HE ARG A 23 1.553 -1.453 -4.854 1.00 1.91 H new ATOM 0 HH11 ARG A 23 -0.374 -3.453 -7.047 1.00 3.35 H new ATOM 0 HH12 ARG A 23 0.542 -2.974 -8.480 1.00 3.35 H new ATOM 0 HH21 ARG A 23 2.752 -0.860 -6.697 1.00 4.30 H new ATOM 0 HH22 ARG A 23 2.312 -1.506 -8.281 1.00 4.30 H new ATOM 375 N ALA A 24 1.033 0.371 -0.600 1.00 0.38 N ATOM 376 CA ALA A 24 2.224 0.403 0.219 1.00 0.34 C ATOM 377 C ALA A 24 1.867 0.279 1.687 1.00 0.21 C ATOM 378 O ALA A 24 2.485 -0.507 2.389 1.00 0.20 O ATOM 379 CB ALA A 24 3.010 1.693 -0.019 1.00 0.39 C ATOM 0 H ALA A 24 0.833 1.262 -1.055 1.00 0.38 H new ATOM 0 HA ALA A 24 2.849 -0.444 -0.063 1.00 0.34 H new ATOM 0 HB1 ALA A 24 3.902 1.696 0.607 1.00 0.39 H new ATOM 0 HB2 ALA A 24 3.302 1.753 -1.067 1.00 0.39 H new ATOM 0 HB3 ALA A 24 2.387 2.551 0.233 1.00 0.39 H new ATOM 385 N GLU A 25 0.884 1.044 2.156 1.00 0.21 N ATOM 386 CA GLU A 25 0.424 1.004 3.532 1.00 0.31 C ATOM 387 C GLU A 25 -0.047 -0.407 3.838 1.00 0.35 C ATOM 388 O GLU A 25 0.318 -0.962 4.863 1.00 0.49 O ATOM 389 CB GLU A 25 -0.658 2.062 3.761 1.00 0.43 C ATOM 390 CG GLU A 25 -1.070 2.167 5.238 1.00 0.64 C ATOM 391 CD GLU A 25 -2.428 1.514 5.516 1.00 1.79 C ATOM 392 OE1 GLU A 25 -2.485 0.265 5.505 1.00 3.32 O ATOM 393 OE2 GLU A 25 -3.394 2.278 5.731 1.00 2.46 O ATOM 0 H GLU A 25 0.381 1.717 1.578 1.00 0.21 H new ATOM 0 HA GLU A 25 1.233 1.247 4.221 1.00 0.31 H new ATOM 0 HB2 GLU A 25 -0.294 3.031 3.418 1.00 0.43 H new ATOM 0 HB3 GLU A 25 -1.533 1.819 3.159 1.00 0.43 H new ATOM 0 HG2 GLU A 25 -0.309 1.694 5.859 1.00 0.64 H new ATOM 0 HG3 GLU A 25 -1.109 3.217 5.527 1.00 0.64 H new ATOM 400 N GLN A 26 -0.755 -1.035 2.903 1.00 0.41 N ATOM 401 CA GLN A 26 -1.193 -2.404 3.048 1.00 0.52 C ATOM 402 C GLN A 26 -0.006 -3.348 3.060 1.00 0.39 C ATOM 403 O GLN A 26 0.035 -4.250 3.887 1.00 0.41 O ATOM 404 CB GLN A 26 -2.217 -2.778 1.970 1.00 0.71 C ATOM 405 CG GLN A 26 -2.530 -4.283 1.998 1.00 0.86 C ATOM 406 CD GLN A 26 -3.735 -4.653 1.140 1.00 1.68 C ATOM 407 OE1 GLN A 26 -3.998 -4.047 0.108 1.00 2.59 O ATOM 408 NE2 GLN A 26 -4.480 -5.676 1.541 1.00 2.70 N ATOM 0 H GLN A 26 -1.037 -0.600 2.025 1.00 0.41 H new ATOM 0 HA GLN A 26 -1.698 -2.502 4.009 1.00 0.52 H new ATOM 0 HB2 GLN A 26 -3.135 -2.210 2.124 1.00 0.71 H new ATOM 0 HB3 GLN A 26 -1.832 -2.502 0.988 1.00 0.71 H new ATOM 0 HG2 GLN A 26 -1.658 -4.837 1.650 1.00 0.86 H new ATOM 0 HG3 GLN A 26 -2.714 -4.592 3.027 1.00 0.86 H new ATOM 0 HE21 GLN A 26 -4.247 -6.170 2.403 1.00 2.70 H new ATOM 0 HE22 GLN A 26 -5.285 -5.968 0.987 1.00 2.70 H new ATOM 417 N LEU A 27 0.967 -3.176 2.165 1.00 0.35 N ATOM 418 CA LEU A 27 2.112 -4.069 2.168 1.00 0.36 C ATOM 419 C LEU A 27 2.894 -3.869 3.460 1.00 0.27 C ATOM 420 O LEU A 27 3.536 -4.796 3.928 1.00 0.37 O ATOM 421 CB LEU A 27 3.022 -3.855 0.945 1.00 0.45 C ATOM 422 CG LEU A 27 3.055 -5.107 0.053 1.00 0.58 C ATOM 423 CD1 LEU A 27 1.851 -5.123 -0.891 1.00 1.17 C ATOM 424 CD2 LEU A 27 4.343 -5.146 -0.774 1.00 0.85 C ATOM 0 H LEU A 27 0.983 -2.448 1.451 1.00 0.35 H new ATOM 0 HA LEU A 27 1.746 -5.094 2.108 1.00 0.36 H new ATOM 0 HB2 LEU A 27 2.665 -3.002 0.367 1.00 0.45 H new ATOM 0 HB3 LEU A 27 4.032 -3.615 1.277 1.00 0.45 H new ATOM 0 HG LEU A 27 3.018 -5.982 0.702 1.00 0.58 H new ATOM 0 HD11 LEU A 27 1.890 -6.016 -1.515 1.00 1.17 H new ATOM 0 HD12 LEU A 27 0.931 -5.128 -0.307 1.00 1.17 H new ATOM 0 HD13 LEU A 27 1.873 -4.236 -1.524 1.00 1.17 H new ATOM 0 HD21 LEU A 27 4.347 -6.039 -1.399 1.00 0.85 H new ATOM 0 HD22 LEU A 27 4.396 -4.260 -1.407 1.00 0.85 H new ATOM 0 HD23 LEU A 27 5.204 -5.166 -0.106 1.00 0.85 H new ATOM 436 N ALA A 28 2.854 -2.670 4.040 1.00 0.18 N ATOM 437 CA ALA A 28 3.671 -2.312 5.183 1.00 0.25 C ATOM 438 C ALA A 28 3.052 -2.913 6.433 1.00 0.28 C ATOM 439 O ALA A 28 3.743 -3.503 7.258 1.00 0.31 O ATOM 440 CB ALA A 28 3.778 -0.790 5.293 1.00 0.31 C ATOM 0 H ALA A 28 2.245 -1.917 3.721 1.00 0.18 H new ATOM 0 HA ALA A 28 4.680 -2.707 5.064 1.00 0.25 H new ATOM 0 HB1 ALA A 28 4.393 -0.530 6.154 1.00 0.31 H new ATOM 0 HB2 ALA A 28 4.234 -0.391 4.387 1.00 0.31 H new ATOM 0 HB3 ALA A 28 2.783 -0.363 5.416 1.00 0.31 H new ATOM 446 N GLN A 29 1.734 -2.805 6.562 1.00 0.32 N ATOM 447 CA GLN A 29 0.989 -3.395 7.650 1.00 0.39 C ATOM 448 C GLN A 29 1.065 -4.915 7.541 1.00 0.31 C ATOM 449 O GLN A 29 1.219 -5.606 8.539 1.00 0.36 O ATOM 450 CB GLN A 29 -0.449 -2.861 7.618 1.00 0.50 C ATOM 451 CG GLN A 29 -1.405 -3.533 8.614 1.00 0.55 C ATOM 452 CD GLN A 29 -0.951 -3.457 10.073 1.00 2.35 C ATOM 453 OE1 GLN A 29 0.024 -2.803 10.420 1.00 3.71 O ATOM 454 NE2 GLN A 29 -1.658 -4.139 10.964 1.00 3.09 N ATOM 0 H GLN A 29 1.151 -2.295 5.898 1.00 0.32 H new ATOM 0 HA GLN A 29 1.414 -3.121 8.616 1.00 0.39 H new ATOM 0 HB2 GLN A 29 -0.429 -1.790 7.820 1.00 0.50 H new ATOM 0 HB3 GLN A 29 -0.847 -2.988 6.611 1.00 0.50 H new ATOM 0 HG2 GLN A 29 -2.387 -3.068 8.527 1.00 0.55 H new ATOM 0 HG3 GLN A 29 -1.522 -4.581 8.336 1.00 0.55 H new ATOM 0 HE21 GLN A 29 -2.469 -4.681 10.665 1.00 3.09 H new ATOM 0 HE22 GLN A 29 -1.391 -4.122 11.948 1.00 3.09 H new ATOM 463 N GLN A 30 1.003 -5.452 6.327 1.00 0.25 N ATOM 464 CA GLN A 30 1.039 -6.882 6.076 1.00 0.26 C ATOM 465 C GLN A 30 2.478 -7.392 6.037 1.00 0.27 C ATOM 466 O GLN A 30 2.707 -8.590 5.936 1.00 0.47 O ATOM 467 CB GLN A 30 0.317 -7.195 4.761 1.00 0.35 C ATOM 468 CG GLN A 30 -0.253 -8.619 4.711 1.00 0.48 C ATOM 469 CD GLN A 30 -1.594 -8.705 5.435 1.00 1.90 C ATOM 470 OE1 GLN A 30 -1.714 -8.331 6.595 1.00 3.40 O ATOM 471 NE2 GLN A 30 -2.633 -9.190 4.765 1.00 2.49 N ATOM 0 H GLN A 30 0.925 -4.893 5.477 1.00 0.25 H new ATOM 0 HA GLN A 30 0.527 -7.394 6.891 1.00 0.26 H new ATOM 0 HB2 GLN A 30 -0.494 -6.480 4.620 1.00 0.35 H new ATOM 0 HB3 GLN A 30 1.011 -7.058 3.931 1.00 0.35 H new ATOM 0 HG2 GLN A 30 -0.377 -8.927 3.673 1.00 0.48 H new ATOM 0 HG3 GLN A 30 0.454 -9.312 5.167 1.00 0.48 H new ATOM 0 HE21 GLN A 30 -2.518 -9.498 3.799 1.00 2.49 H new ATOM 0 HE22 GLN A 30 -3.546 -9.255 5.216 1.00 2.49 H new ATOM 480 N ALA A 31 3.455 -6.496 6.125 1.00 0.21 N ATOM 481 CA ALA A 31 4.853 -6.837 6.246 1.00 0.28 C ATOM 482 C ALA A 31 5.182 -6.945 7.719 1.00 0.28 C ATOM 483 O ALA A 31 5.696 -7.963 8.153 1.00 0.33 O ATOM 484 CB ALA A 31 5.738 -5.783 5.578 1.00 0.37 C ATOM 0 H ALA A 31 3.284 -5.490 6.113 1.00 0.21 H new ATOM 0 HA ALA A 31 5.044 -7.785 5.743 1.00 0.28 H new ATOM 0 HB1 ALA A 31 6.785 -6.066 5.685 1.00 0.37 H new ATOM 0 HB2 ALA A 31 5.487 -5.715 4.520 1.00 0.37 H new ATOM 0 HB3 ALA A 31 5.573 -4.816 6.053 1.00 0.37 H new ATOM 490 N HIS A 32 4.903 -5.904 8.500 1.00 0.32 N ATOM 491 CA HIS A 32 5.329 -5.807 9.876 1.00 0.43 C ATOM 492 C HIS A 32 4.390 -6.598 10.751 1.00 0.40 C ATOM 493 O HIS A 32 4.854 -7.251 11.671 1.00 0.45 O ATOM 494 CB HIS A 32 5.393 -4.357 10.364 1.00 0.57 C ATOM 495 CG HIS A 32 6.678 -4.087 11.114 1.00 0.78 C ATOM 496 ND1 HIS A 32 7.452 -2.953 11.025 1.00 1.38 N ATOM 497 CD2 HIS A 32 7.323 -4.964 11.949 1.00 0.98 C ATOM 498 CE1 HIS A 32 8.548 -3.153 11.784 1.00 1.39 C ATOM 499 NE2 HIS A 32 8.522 -4.371 12.355 1.00 1.10 N ATOM 0 H HIS A 32 4.366 -5.097 8.181 1.00 0.32 H new ATOM 0 HA HIS A 32 6.338 -6.216 9.938 1.00 0.43 H new ATOM 0 HB2 HIS A 32 5.317 -3.681 9.513 1.00 0.57 H new ATOM 0 HB3 HIS A 32 4.541 -4.151 11.012 1.00 0.57 H new ATOM 0 HD1 HIS A 32 7.236 -2.115 10.484 1.00 1.38 H new ATOM 0 HD2 HIS A 32 6.967 -5.941 12.241 1.00 0.98 H new ATOM 0 HE1 HIS A 32 9.341 -2.432 11.916 1.00 1.39 H new ATOM 507 N SER A 33 3.086 -6.547 10.483 1.00 0.37 N ATOM 508 CA SER A 33 2.151 -7.393 11.217 1.00 0.45 C ATOM 509 C SER A 33 2.490 -8.853 10.943 1.00 0.35 C ATOM 510 O SER A 33 2.643 -9.645 11.870 1.00 0.35 O ATOM 511 CB SER A 33 0.691 -7.060 10.883 1.00 0.56 C ATOM 512 OG SER A 33 -0.179 -7.616 11.849 1.00 0.84 O ATOM 0 H SER A 33 2.661 -5.943 9.779 1.00 0.37 H new ATOM 0 HA SER A 33 2.256 -7.202 12.285 1.00 0.45 H new ATOM 0 HB2 SER A 33 0.558 -5.979 10.845 1.00 0.56 H new ATOM 0 HB3 SER A 33 0.441 -7.446 9.895 1.00 0.56 H new ATOM 0 HG SER A 33 -1.106 -7.393 11.622 1.00 0.84 H new ATOM 518 N ASN A 34 2.645 -9.212 9.668 1.00 0.29 N ATOM 519 CA ASN A 34 2.957 -10.592 9.301 1.00 0.27 C ATOM 520 C ASN A 34 4.311 -11.024 9.850 1.00 0.25 C ATOM 521 O ASN A 34 4.478 -12.153 10.279 1.00 0.33 O ATOM 522 CB ASN A 34 2.943 -10.764 7.785 1.00 0.36 C ATOM 523 CG ASN A 34 3.142 -12.218 7.381 1.00 0.72 C ATOM 524 OD1 ASN A 34 2.592 -13.122 7.996 1.00 1.12 O ATOM 525 ND2 ASN A 34 3.913 -12.464 6.332 1.00 1.35 N ATOM 0 H ASN A 34 2.560 -8.572 8.879 1.00 0.29 H new ATOM 0 HA ASN A 34 2.187 -11.225 9.743 1.00 0.27 H new ATOM 0 HB2 ASN A 34 1.995 -10.402 7.387 1.00 0.36 H new ATOM 0 HB3 ASN A 34 3.729 -10.152 7.342 1.00 0.36 H new ATOM 0 HD21 ASN A 34 4.059 -13.424 6.020 1.00 1.35 H new ATOM 0 HD22 ASN A 34 4.360 -11.693 5.836 1.00 1.35 H new ATOM 532 N ARG A 35 5.294 -10.130 9.842 1.00 0.27 N ATOM 533 CA ARG A 35 6.631 -10.357 10.333 1.00 0.40 C ATOM 534 C ARG A 35 6.585 -10.476 11.832 1.00 0.46 C ATOM 535 O ARG A 35 7.360 -11.238 12.356 1.00 0.55 O ATOM 536 CB ARG A 35 7.593 -9.245 9.879 1.00 0.53 C ATOM 537 CG ARG A 35 9.003 -9.326 10.489 1.00 1.39 C ATOM 538 CD ARG A 35 9.189 -8.231 11.549 1.00 2.35 C ATOM 539 NE ARG A 35 10.435 -8.415 12.300 1.00 3.09 N ATOM 540 CZ ARG A 35 11.242 -7.466 12.786 1.00 3.76 C ATOM 541 NH1 ARG A 35 10.961 -6.169 12.633 1.00 4.07 N ATOM 542 NH2 ARG A 35 12.349 -7.830 13.429 1.00 4.72 N ATOM 0 H ARG A 35 5.165 -9.187 9.474 1.00 0.27 H new ATOM 0 HA ARG A 35 7.017 -11.286 9.914 1.00 0.40 H new ATOM 0 HB2 ARG A 35 7.679 -9.279 8.793 1.00 0.53 H new ATOM 0 HB3 ARG A 35 7.157 -8.279 10.134 1.00 0.53 H new ATOM 0 HG2 ARG A 35 9.156 -10.307 10.939 1.00 1.39 H new ATOM 0 HG3 ARG A 35 9.753 -9.214 9.706 1.00 1.39 H new ATOM 0 HD2 ARG A 35 9.195 -7.254 11.067 1.00 2.35 H new ATOM 0 HD3 ARG A 35 8.344 -8.242 12.237 1.00 2.35 H new ATOM 0 HE ARG A 35 10.719 -9.379 12.472 1.00 3.09 H new ATOM 0 HH11 ARG A 35 10.116 -5.885 12.137 1.00 4.07 H new ATOM 0 HH12 ARG A 35 11.591 -5.462 13.012 1.00 4.07 H new ATOM 0 HH21 ARG A 35 12.570 -8.819 13.544 1.00 4.72 H new ATOM 0 HH22 ARG A 35 12.976 -7.120 13.806 1.00 4.72 H new ATOM 556 N LYS A 36 5.721 -9.764 12.546 1.00 0.48 N ATOM 557 CA LYS A 36 5.674 -9.896 13.996 1.00 0.59 C ATOM 558 C LYS A 36 5.088 -11.251 14.367 1.00 0.51 C ATOM 559 O LYS A 36 5.594 -11.956 15.232 1.00 0.57 O ATOM 560 CB LYS A 36 4.908 -8.751 14.648 1.00 0.70 C ATOM 561 CG LYS A 36 5.564 -8.319 15.963 1.00 0.87 C ATOM 562 CD LYS A 36 4.627 -7.382 16.737 1.00 1.29 C ATOM 563 CE LYS A 36 5.373 -6.590 17.817 1.00 1.92 C ATOM 564 NZ LYS A 36 6.184 -5.494 17.240 1.00 3.31 N ATOM 0 H LYS A 36 5.054 -9.100 12.152 1.00 0.48 H new ATOM 0 HA LYS A 36 6.692 -9.839 14.381 1.00 0.59 H new ATOM 0 HB2 LYS A 36 4.866 -7.903 13.964 1.00 0.70 H new ATOM 0 HB3 LYS A 36 3.880 -9.060 14.836 1.00 0.70 H new ATOM 0 HG2 LYS A 36 5.795 -9.196 16.568 1.00 0.87 H new ATOM 0 HG3 LYS A 36 6.508 -7.814 15.759 1.00 0.87 H new ATOM 0 HD2 LYS A 36 4.152 -6.689 16.042 1.00 1.29 H new ATOM 0 HD3 LYS A 36 3.831 -7.966 17.200 1.00 1.29 H new ATOM 0 HE2 LYS A 36 4.654 -6.176 18.524 1.00 1.92 H new ATOM 0 HE3 LYS A 36 6.021 -7.264 18.378 1.00 1.92 H new ATOM 0 HZ1 LYS A 36 6.604 -4.932 18.008 1.00 3.31 H new ATOM 0 HZ2 LYS A 36 6.941 -5.895 16.651 1.00 3.31 H new ATOM 0 HZ3 LYS A 36 5.577 -4.884 16.656 1.00 3.31 H new ATOM 578 N LEU A 37 3.992 -11.607 13.701 1.00 0.41 N ATOM 579 CA LEU A 37 3.250 -12.825 13.927 1.00 0.37 C ATOM 580 C LEU A 37 4.117 -14.031 13.578 1.00 0.28 C ATOM 581 O LEU A 37 4.227 -14.982 14.345 1.00 0.34 O ATOM 582 CB LEU A 37 1.981 -12.714 13.069 1.00 0.50 C ATOM 583 CG LEU A 37 1.160 -13.998 13.010 1.00 1.67 C ATOM 584 CD1 LEU A 37 0.687 -14.435 14.398 1.00 2.69 C ATOM 585 CD2 LEU A 37 -0.055 -13.769 12.107 1.00 2.29 C ATOM 0 H LEU A 37 3.589 -11.028 12.964 1.00 0.41 H new ATOM 0 HA LEU A 37 2.967 -12.964 14.971 1.00 0.37 H new ATOM 0 HB2 LEU A 37 1.356 -11.913 13.464 1.00 0.50 H new ATOM 0 HB3 LEU A 37 2.263 -12.428 12.056 1.00 0.50 H new ATOM 0 HG LEU A 37 1.793 -14.790 12.611 1.00 1.67 H new ATOM 0 HD11 LEU A 37 0.106 -15.353 14.312 1.00 2.69 H new ATOM 0 HD12 LEU A 37 1.551 -14.611 15.038 1.00 2.69 H new ATOM 0 HD13 LEU A 37 0.066 -13.652 14.834 1.00 2.69 H new ATOM 0 HD21 LEU A 37 -0.649 -14.682 12.058 1.00 2.29 H new ATOM 0 HD22 LEU A 37 -0.664 -12.961 12.514 1.00 2.29 H new ATOM 0 HD23 LEU A 37 0.281 -13.501 11.105 1.00 2.29 H new ATOM 597 N MET A 38 4.760 -13.976 12.421 1.00 0.26 N ATOM 598 CA MET A 38 5.644 -15.017 11.929 1.00 0.35 C ATOM 599 C MET A 38 6.874 -15.081 12.816 1.00 0.39 C ATOM 600 O MET A 38 7.325 -16.162 13.177 1.00 0.47 O ATOM 601 CB MET A 38 5.992 -14.733 10.469 1.00 0.44 C ATOM 602 CG MET A 38 6.857 -15.833 9.847 1.00 0.63 C ATOM 603 SD MET A 38 8.647 -15.588 10.011 1.00 2.13 S ATOM 604 CE MET A 38 8.899 -14.312 8.749 1.00 2.77 C ATOM 0 H MET A 38 4.678 -13.184 11.783 1.00 0.26 H new ATOM 0 HA MET A 38 5.158 -15.992 11.966 1.00 0.35 H new ATOM 0 HB2 MET A 38 5.072 -14.630 9.893 1.00 0.44 H new ATOM 0 HB3 MET A 38 6.518 -13.781 10.403 1.00 0.44 H new ATOM 0 HG2 MET A 38 6.593 -16.785 10.307 1.00 0.63 H new ATOM 0 HG3 MET A 38 6.612 -15.911 8.788 1.00 0.63 H new ATOM 0 HE1 MET A 38 9.721 -14.604 8.095 1.00 2.77 H new ATOM 0 HE2 MET A 38 7.989 -14.199 8.159 1.00 2.77 H new ATOM 0 HE3 MET A 38 9.139 -13.365 9.232 1.00 2.77 H new ATOM 614 N GLU A 39 7.376 -13.913 13.217 1.00 0.40 N ATOM 615 CA GLU A 39 8.511 -13.849 14.140 1.00 0.50 C ATOM 616 C GLU A 39 8.148 -14.471 15.492 1.00 0.49 C ATOM 617 O GLU A 39 9.040 -14.891 16.227 1.00 0.63 O ATOM 618 CB GLU A 39 9.001 -12.400 14.232 1.00 0.68 C ATOM 619 CG GLU A 39 10.211 -12.072 15.104 1.00 1.00 C ATOM 620 CD GLU A 39 10.655 -10.638 14.780 1.00 2.18 C ATOM 621 OE1 GLU A 39 10.035 -9.684 15.301 1.00 2.78 O ATOM 622 OE2 GLU A 39 11.566 -10.473 13.933 1.00 3.56 O ATOM 0 H GLU A 39 7.019 -13.005 12.921 1.00 0.40 H new ATOM 0 HA GLU A 39 9.343 -14.445 13.765 1.00 0.50 H new ATOM 0 HB2 GLU A 39 9.227 -12.066 13.219 1.00 0.68 H new ATOM 0 HB3 GLU A 39 8.167 -11.795 14.588 1.00 0.68 H new ATOM 0 HG2 GLU A 39 9.956 -12.162 16.160 1.00 1.00 H new ATOM 0 HG3 GLU A 39 11.022 -12.775 14.911 1.00 1.00 H new ATOM 629 N ILE A 40 6.854 -14.586 15.816 1.00 0.42 N ATOM 630 CA ILE A 40 6.431 -15.316 17.005 1.00 0.46 C ATOM 631 C ILE A 40 6.522 -16.819 16.766 1.00 0.47 C ATOM 632 O ILE A 40 7.037 -17.548 17.610 1.00 0.57 O ATOM 633 CB ILE A 40 5.032 -14.867 17.488 1.00 0.49 C ATOM 634 CG1 ILE A 40 5.156 -14.356 18.934 1.00 0.63 C ATOM 635 CG2 ILE A 40 3.908 -15.919 17.422 1.00 0.51 C ATOM 636 CD1 ILE A 40 5.564 -15.446 19.937 1.00 0.69 C ATOM 0 H ILE A 40 6.091 -14.184 15.272 1.00 0.42 H new ATOM 0 HA ILE A 40 7.115 -15.076 17.819 1.00 0.46 H new ATOM 0 HB ILE A 40 4.724 -14.095 16.783 1.00 0.49 H new ATOM 0 HG12 ILE A 40 5.891 -13.552 18.965 1.00 0.63 H new ATOM 0 HG13 ILE A 40 4.202 -13.928 19.243 1.00 0.63 H new ATOM 0 HG21 ILE A 40 2.979 -15.482 17.787 1.00 0.51 H new ATOM 0 HG22 ILE A 40 3.775 -16.245 16.390 1.00 0.51 H new ATOM 0 HG23 ILE A 40 4.174 -16.775 18.041 1.00 0.51 H new ATOM 0 HD11 ILE A 40 5.632 -15.014 20.936 1.00 0.69 H new ATOM 0 HD12 ILE A 40 4.817 -16.240 19.935 1.00 0.69 H new ATOM 0 HD13 ILE A 40 6.532 -15.858 19.653 1.00 0.69 H new ATOM 648 N ILE A 41 6.003 -17.302 15.635 1.00 0.44 N ATOM 649 CA ILE A 41 6.006 -18.731 15.332 1.00 0.54 C ATOM 650 C ILE A 41 7.348 -19.125 14.693 1.00 0.61 C ATOM 651 O ILE A 41 7.405 -19.778 13.656 1.00 0.83 O ATOM 652 CB ILE A 41 4.740 -19.104 14.527 1.00 0.61 C ATOM 653 CG1 ILE A 41 4.611 -20.627 14.344 1.00 1.57 C ATOM 654 CG2 ILE A 41 4.637 -18.348 13.195 1.00 1.31 C ATOM 655 CD1 ILE A 41 3.165 -21.058 14.070 1.00 1.88 C ATOM 0 H ILE A 41 5.575 -16.721 14.914 1.00 0.44 H new ATOM 0 HA ILE A 41 5.942 -19.330 16.240 1.00 0.54 H new ATOM 0 HB ILE A 41 3.887 -18.778 15.122 1.00 0.61 H new ATOM 0 HG12 ILE A 41 5.246 -20.947 13.518 1.00 1.57 H new ATOM 0 HG13 ILE A 41 4.975 -21.131 15.240 1.00 1.57 H new ATOM 0 HG21 ILE A 41 3.729 -18.651 12.674 1.00 1.31 H new ATOM 0 HG22 ILE A 41 4.605 -17.276 13.387 1.00 1.31 H new ATOM 0 HG23 ILE A 41 5.504 -18.580 12.577 1.00 1.31 H new ATOM 0 HD11 ILE A 41 3.125 -22.140 13.948 1.00 1.88 H new ATOM 0 HD12 ILE A 41 2.533 -20.763 14.908 1.00 1.88 H new ATOM 0 HD13 ILE A 41 2.808 -20.577 13.159 1.00 1.88 H new