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= -0.166 X(o=-0.17,f=-0.018) USER MOD Single : A 21 MET CE :methyl -166:sc= -0.702 (180deg=-1.2) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HE2:sc= 0.205 K(o=0.21,f=-4.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.7!) 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 -1.988 10.421 -12.582 1.00 0.37 N ATOM 187 CA HIS A 13 -0.874 10.937 -11.803 1.00 0.36 C ATOM 188 C HIS A 13 -1.081 10.632 -10.315 1.00 0.32 C ATOM 189 O HIS A 13 -0.163 10.201 -9.620 1.00 0.37 O ATOM 190 CB HIS A 13 -0.671 12.429 -12.102 1.00 0.45 C ATOM 191 CG HIS A 13 0.786 12.822 -12.125 1.00 0.92 C ATOM 192 ND1 HIS A 13 1.391 13.782 -11.346 1.00 1.80 N ATOM 193 CD2 HIS A 13 1.739 12.304 -12.963 1.00 2.42 C ATOM 194 CE1 HIS A 13 2.687 13.831 -11.708 1.00 1.79 C ATOM 195 NE2 HIS A 13 2.946 12.949 -12.685 1.00 2.30 N ATOM 0 HA HIS A 13 0.050 10.435 -12.091 1.00 0.36 H new ATOM 0 HB2 HIS A 13 -1.123 12.668 -13.064 1.00 0.45 H new ATOM 0 HB3 HIS A 13 -1.192 13.021 -11.349 1.00 0.45 H new ATOM 0 HD2 HIS A 13 1.584 11.535 -13.705 1.00 2.42 H new ATOM 0 HE1 HIS A 13 3.420 14.492 -11.270 1.00 1.79 H new ATOM 0 HE2 HIS A 13 3.846 12.783 -13.135 1.00 2.30 H new ATOM 203 N LEU A 14 -2.309 10.809 -9.826 1.00 0.31 N ATOM 204 CA LEU A 14 -2.660 10.636 -8.424 1.00 0.33 C ATOM 205 C LEU A 14 -2.825 9.166 -8.043 1.00 0.33 C ATOM 206 O LEU A 14 -2.981 8.863 -6.864 1.00 0.38 O ATOM 207 CB LEU A 14 -3.947 11.409 -8.095 1.00 0.43 C ATOM 208 CG LEU A 14 -3.907 12.889 -8.510 1.00 2.12 C ATOM 209 CD1 LEU A 14 -5.236 13.554 -8.147 1.00 3.10 C ATOM 210 CD2 LEU A 14 -2.759 13.644 -7.836 1.00 3.27 C ATOM 0 H LEU A 14 -3.100 11.082 -10.409 1.00 0.31 H new ATOM 0 HA LEU A 14 -1.833 11.036 -7.837 1.00 0.33 H new ATOM 0 HB2 LEU A 14 -4.787 10.925 -8.592 1.00 0.43 H new ATOM 0 HB3 LEU A 14 -4.132 11.347 -7.023 1.00 0.43 H new ATOM 0 HG LEU A 14 -3.743 12.928 -9.587 1.00 2.12 H new ATOM 0 HD11 LEU A 14 -5.210 14.603 -8.440 1.00 3.10 H new ATOM 0 HD12 LEU A 14 -6.049 13.051 -8.670 1.00 3.10 H new ATOM 0 HD13 LEU A 14 -5.397 13.482 -7.071 1.00 3.10 H new ATOM 0 HD21 LEU A 14 -2.769 14.685 -8.158 1.00 3.27 H new ATOM 0 HD22 LEU A 14 -2.879 13.598 -6.754 1.00 3.27 H new ATOM 0 HD23 LEU A 14 -1.810 13.187 -8.115 1.00 3.27 H new ATOM 235 N ARG A 16 -0.386 7.282 -8.164 1.00 0.29 N ATOM 236 CA ARG A 16 0.797 7.132 -7.324 1.00 0.30 C ATOM 237 C ARG A 16 0.575 7.634 -5.891 1.00 0.32 C ATOM 238 O ARG A 16 1.520 7.750 -5.122 1.00 0.62 O ATOM 239 CB ARG A 16 2.025 7.779 -7.983 1.00 0.43 C ATOM 240 CG ARG A 16 2.811 6.762 -8.817 1.00 0.65 C ATOM 241 CD ARG A 16 1.994 6.184 -9.975 1.00 0.64 C ATOM 242 NE ARG A 16 2.860 5.415 -10.880 1.00 0.99 N ATOM 243 CZ ARG A 16 2.463 4.805 -12.004 1.00 1.59 C ATOM 244 NH1 ARG A 16 1.177 4.816 -12.353 1.00 2.32 N ATOM 245 NH2 ARG A 16 3.359 4.186 -12.775 1.00 1.90 N ATOM 0 HA ARG A 16 0.993 6.064 -7.235 1.00 0.30 H new ATOM 0 HB2 ARG A 16 1.706 8.605 -8.619 1.00 0.43 H new ATOM 0 HB3 ARG A 16 2.673 8.200 -7.214 1.00 0.43 H new ATOM 0 HG2 ARG A 16 3.707 7.240 -9.214 1.00 0.65 H new ATOM 0 HG3 ARG A 16 3.143 5.949 -8.171 1.00 0.65 H new ATOM 0 HD2 ARG A 16 1.203 5.543 -9.586 1.00 0.64 H new ATOM 0 HD3 ARG A 16 1.509 6.991 -10.524 1.00 0.64 H new ATOM 0 HE ARG A 16 3.846 5.340 -10.631 1.00 0.99 H new ATOM 0 HH11 ARG A 16 0.493 5.290 -11.763 1.00 2.32 H new ATOM 0 HH12 ARG A 16 0.877 4.351 -13.210 1.00 2.32 H new ATOM 0 HH21 ARG A 16 4.343 4.178 -12.508 1.00 1.90 H new ATOM 0 HH22 ARG A 16 3.060 3.720 -13.632 1.00 1.90 H new ATOM 259 N GLU A 17 -0.672 7.868 -5.503 1.00 0.23 N ATOM 260 CA GLU A 17 -1.084 8.255 -4.175 1.00 0.36 C ATOM 261 C GLU A 17 -2.108 7.216 -3.713 1.00 0.46 C ATOM 262 O GLU A 17 -1.874 6.447 -2.788 1.00 0.55 O ATOM 263 CB GLU A 17 -1.610 9.691 -4.248 1.00 0.55 C ATOM 264 CG GLU A 17 -1.042 10.602 -3.156 1.00 0.59 C ATOM 265 CD GLU A 17 -1.054 12.066 -3.604 1.00 1.71 C ATOM 266 OE1 GLU A 17 -2.116 12.509 -4.095 1.00 2.70 O ATOM 267 OE2 GLU A 17 0.006 12.716 -3.467 1.00 2.90 O ATOM 0 H GLU A 17 -1.459 7.786 -6.146 1.00 0.23 H new ATOM 0 HA GLU A 17 -0.280 8.265 -3.439 1.00 0.36 H new ATOM 0 HB2 GLU A 17 -1.366 10.110 -5.224 1.00 0.55 H new ATOM 0 HB3 GLU A 17 -2.697 9.676 -4.170 1.00 0.55 H new ATOM 0 HG2 GLU A 17 -1.628 10.492 -2.244 1.00 0.59 H new ATOM 0 HG3 GLU A 17 -0.022 10.299 -2.918 1.00 0.59 H new ATOM 274 N VAL A 18 -3.219 7.070 -4.424 1.00 0.51 N ATOM 275 CA VAL A 18 -4.288 6.203 -3.935 1.00 0.64 C ATOM 276 C VAL A 18 -3.982 4.730 -4.201 1.00 0.64 C ATOM 277 O VAL A 18 -4.686 3.863 -3.695 1.00 0.77 O ATOM 278 CB VAL A 18 -5.646 6.622 -4.549 1.00 0.72 C ATOM 279 CG1 VAL A 18 -6.257 5.649 -5.573 1.00 0.78 C ATOM 280 CG2 VAL A 18 -6.683 6.772 -3.444 1.00 0.82 C ATOM 0 H VAL A 18 -3.403 7.526 -5.318 1.00 0.51 H new ATOM 0 HA VAL A 18 -4.354 6.322 -2.854 1.00 0.64 H new ATOM 0 HB VAL A 18 -5.415 7.548 -5.075 1.00 0.72 H new ATOM 0 HG11 VAL A 18 -7.205 6.048 -5.933 1.00 0.78 H new ATOM 0 HG12 VAL A 18 -5.572 5.527 -6.412 1.00 0.78 H new ATOM 0 HG13 VAL A 18 -6.427 4.682 -5.100 1.00 0.78 H new ATOM 0 HG21 VAL A 18 -7.638 7.067 -3.879 1.00 0.82 H new ATOM 0 HG22 VAL A 18 -6.800 5.822 -2.923 1.00 0.82 H new ATOM 0 HG23 VAL A 18 -6.355 7.535 -2.738 1.00 0.82 H new ATOM 290 N LEU A 19 -2.938 4.432 -4.978 1.00 0.54 N ATOM 291 CA LEU A 19 -2.502 3.086 -5.268 1.00 0.59 C ATOM 292 C LEU A 19 -1.094 2.869 -4.760 1.00 0.49 C ATOM 293 O LEU A 19 -0.839 1.814 -4.210 1.00 0.50 O ATOM 294 CB LEU A 19 -2.649 2.788 -6.760 1.00 0.66 C ATOM 295 CG LEU A 19 -2.673 1.279 -7.044 1.00 0.80 C ATOM 296 CD1 LEU A 19 -3.586 1.007 -8.242 1.00 0.93 C ATOM 297 CD2 LEU A 19 -1.279 0.729 -7.369 1.00 0.85 C ATOM 0 H LEU A 19 -2.366 5.146 -5.429 1.00 0.54 H new ATOM 0 HA LEU A 19 -3.140 2.376 -4.742 1.00 0.59 H new ATOM 0 HB2 LEU A 19 -3.568 3.242 -7.132 1.00 0.66 H new ATOM 0 HB3 LEU A 19 -1.824 3.247 -7.305 1.00 0.66 H new ATOM 0 HG LEU A 19 -3.038 0.783 -6.144 1.00 0.80 H new ATOM 0 HD11 LEU A 19 -3.607 -0.063 -8.448 1.00 0.93 H new ATOM 0 HD12 LEU A 19 -4.595 1.353 -8.017 1.00 0.93 H new ATOM 0 HD13 LEU A 19 -3.208 1.537 -9.116 1.00 0.93 H new ATOM 0 HD21 LEU A 19 -1.346 -0.342 -7.563 1.00 0.85 H new ATOM 0 HD22 LEU A 19 -0.886 1.233 -8.252 1.00 0.85 H new ATOM 0 HD23 LEU A 19 -0.613 0.904 -6.524 1.00 0.85 H new ATOM 309 N GLU A 20 -0.168 3.816 -4.901 1.00 0.41 N ATOM 310 CA GLU A 20 1.149 3.637 -4.305 1.00 0.39 C ATOM 311 C GLU A 20 1.035 3.742 -2.794 1.00 0.33 C ATOM 312 O GLU A 20 1.464 2.837 -2.098 1.00 0.34 O ATOM 313 CB GLU A 20 2.175 4.630 -4.857 1.00 0.42 C ATOM 314 CG GLU A 20 3.597 4.058 -4.926 1.00 0.52 C ATOM 315 CD GLU A 20 4.143 3.585 -3.577 1.00 2.35 C ATOM 316 OE1 GLU A 20 4.238 4.436 -2.668 1.00 3.48 O ATOM 317 OE2 GLU A 20 4.472 2.380 -3.497 1.00 3.57 O ATOM 0 H GLU A 20 -0.301 4.691 -5.408 1.00 0.41 H new ATOM 0 HA GLU A 20 1.514 2.645 -4.571 1.00 0.39 H new ATOM 0 HB2 GLU A 20 1.868 4.942 -5.855 1.00 0.42 H new ATOM 0 HB3 GLU A 20 2.180 5.522 -4.231 1.00 0.42 H new ATOM 0 HG2 GLU A 20 3.608 3.221 -5.624 1.00 0.52 H new ATOM 0 HG3 GLU A 20 4.265 4.819 -5.330 1.00 0.52 H new ATOM 324 N MET A 21 0.420 4.802 -2.271 1.00 0.35 N ATOM 325 CA MET A 21 0.313 4.976 -0.830 1.00 0.37 C ATOM 326 C MET A 21 -0.582 3.890 -0.275 1.00 0.39 C ATOM 327 O MET A 21 -0.220 3.253 0.702 1.00 0.36 O ATOM 328 CB MET A 21 -0.252 6.344 -0.451 1.00 0.46 C ATOM 329 CG MET A 21 0.544 6.982 0.688 1.00 0.59 C ATOM 330 SD MET A 21 -0.264 8.427 1.428 1.00 2.26 S ATOM 331 CE MET A 21 -0.886 9.250 -0.063 1.00 2.35 C ATOM 0 H MET A 21 -0.008 5.546 -2.822 1.00 0.35 H new ATOM 0 HA MET A 21 1.315 4.911 -0.407 1.00 0.37 H new ATOM 0 HB2 MET A 21 -0.234 7.000 -1.321 1.00 0.46 H new ATOM 0 HB3 MET A 21 -1.295 6.238 -0.153 1.00 0.46 H new ATOM 0 HG2 MET A 21 0.712 6.235 1.464 1.00 0.59 H new ATOM 0 HG3 MET A 21 1.524 7.278 0.313 1.00 0.59 H new ATOM 0 HE1 MET A 21 -1.188 10.268 0.182 1.00 2.35 H new ATOM 0 HE2 MET A 21 -0.101 9.276 -0.819 1.00 2.35 H new ATOM 0 HE3 MET A 21 -1.744 8.701 -0.451 1.00 2.35 H new ATOM 341 N ALA A 22 -1.752 3.670 -0.879 1.00 0.47 N ATOM 342 CA ALA A 22 -2.623 2.616 -0.363 1.00 0.55 C ATOM 343 C ALA A 22 -1.930 1.251 -0.405 1.00 0.49 C ATOM 344 O ALA A 22 -1.992 0.485 0.557 1.00 0.49 O ATOM 345 CB ALA A 22 -3.943 2.559 -1.127 1.00 0.69 C ATOM 0 H ALA A 22 -2.105 4.181 -1.688 1.00 0.47 H new ATOM 0 HA ALA A 22 -2.840 2.861 0.677 1.00 0.55 H new ATOM 0 HB1 ALA A 22 -4.566 1.764 -0.717 1.00 0.69 H new ATOM 0 HB2 ALA A 22 -4.461 3.513 -1.030 1.00 0.69 H new ATOM 0 HB3 ALA A 22 -3.746 2.359 -2.180 1.00 0.69 H new ATOM 351 N ARG A 23 -1.275 0.918 -1.523 1.00 0.47 N ATOM 352 CA ARG A 23 -0.632 -0.381 -1.657 1.00 0.48 C ATOM 353 C ARG A 23 0.460 -0.519 -0.617 1.00 0.44 C ATOM 354 O ARG A 23 0.613 -1.592 -0.058 1.00 0.53 O ATOM 355 CB ARG A 23 -0.048 -0.591 -3.058 1.00 0.55 C ATOM 356 CG ARG A 23 0.648 -1.947 -3.185 1.00 1.30 C ATOM 357 CD ARG A 23 1.352 -2.061 -4.536 1.00 1.73 C ATOM 358 NE ARG A 23 2.114 -3.318 -4.619 1.00 2.30 N ATOM 359 CZ ARG A 23 3.262 -3.501 -5.284 1.00 3.31 C ATOM 360 NH1 ARG A 23 3.804 -2.505 -5.988 1.00 4.27 N ATOM 361 NH2 ARG A 23 3.870 -4.687 -5.242 1.00 4.16 N ATOM 0 H ARG A 23 -1.180 1.527 -2.336 1.00 0.47 H new ATOM 0 HA ARG A 23 -1.393 -1.146 -1.501 1.00 0.48 H new ATOM 0 HB2 ARG A 23 -0.845 -0.521 -3.798 1.00 0.55 H new ATOM 0 HB3 ARG A 23 0.663 0.205 -3.279 1.00 0.55 H new ATOM 0 HG2 ARG A 23 1.372 -2.068 -2.379 1.00 1.30 H new ATOM 0 HG3 ARG A 23 -0.083 -2.749 -3.080 1.00 1.30 H new ATOM 0 HD2 ARG A 23 0.617 -2.021 -5.340 1.00 1.73 H new ATOM 0 HD3 ARG A 23 2.023 -1.213 -4.675 1.00 1.73 H new ATOM 0 HE ARG A 23 1.732 -4.124 -4.124 1.00 2.30 H new ATOM 0 HH11 ARG A 23 3.344 -1.595 -6.023 1.00 4.27 H new ATOM 0 HH12 ARG A 23 4.679 -2.653 -6.491 1.00 4.27 H new ATOM 0 HH21 ARG A 23 3.461 -5.451 -4.705 1.00 4.16 H new ATOM 0 HH22 ARG A 23 4.744 -4.830 -5.747 1.00 4.16 H new ATOM 375 N ALA A 24 1.249 0.529 -0.420 1.00 0.32 N ATOM 376 CA ALA A 24 2.399 0.566 0.454 1.00 0.27 C ATOM 377 C ALA A 24 1.955 0.383 1.890 1.00 0.27 C ATOM 378 O ALA A 24 2.516 -0.443 2.589 1.00 0.27 O ATOM 379 CB ALA A 24 3.148 1.888 0.290 1.00 0.29 C ATOM 0 H ALA A 24 1.090 1.419 -0.893 1.00 0.32 H new ATOM 0 HA ALA A 24 3.076 -0.246 0.187 1.00 0.27 H new ATOM 0 HB1 ALA A 24 4.012 1.902 0.955 1.00 0.29 H new ATOM 0 HB2 ALA A 24 3.483 1.991 -0.742 1.00 0.29 H new ATOM 0 HB3 ALA A 24 2.484 2.716 0.541 1.00 0.29 H new ATOM 385 N GLU A 25 0.945 1.126 2.334 1.00 0.32 N ATOM 386 CA GLU A 25 0.399 1.038 3.677 1.00 0.41 C ATOM 387 C GLU A 25 -0.133 -0.368 3.918 1.00 0.41 C ATOM 388 O GLU A 25 0.011 -0.902 5.008 1.00 0.45 O ATOM 389 CB GLU A 25 -0.688 2.097 3.882 1.00 0.53 C ATOM 390 CG GLU A 25 -1.026 2.237 5.373 1.00 0.79 C ATOM 391 CD GLU A 25 -2.178 3.215 5.617 1.00 1.66 C ATOM 392 OE1 GLU A 25 -2.139 4.313 5.020 1.00 2.87 O ATOM 393 OE2 GLU A 25 -3.075 2.854 6.409 1.00 2.47 O ATOM 0 H GLU A 25 0.475 1.821 1.753 1.00 0.32 H new ATOM 0 HA GLU A 25 1.186 1.235 4.405 1.00 0.41 H new ATOM 0 HB2 GLU A 25 -0.350 3.055 3.488 1.00 0.53 H new ATOM 0 HB3 GLU A 25 -1.583 1.821 3.324 1.00 0.53 H new ATOM 0 HG2 GLU A 25 -1.290 1.260 5.777 1.00 0.79 H new ATOM 0 HG3 GLU A 25 -0.143 2.577 5.913 1.00 0.79 H new ATOM 400 N GLN A 26 -0.709 -1.006 2.902 1.00 0.43 N ATOM 401 CA GLN A 26 -1.133 -2.386 3.001 1.00 0.50 C ATOM 402 C GLN A 26 0.067 -3.320 3.045 1.00 0.39 C ATOM 403 O GLN A 26 0.083 -4.252 3.840 1.00 0.38 O ATOM 404 CB GLN A 26 -2.122 -2.739 1.884 1.00 0.66 C ATOM 405 CG GLN A 26 -2.494 -4.229 1.914 1.00 0.85 C ATOM 406 CD GLN A 26 -3.827 -4.506 1.225 1.00 1.81 C ATOM 407 OE1 GLN A 26 -4.801 -4.879 1.865 1.00 3.10 O ATOM 408 NE2 GLN A 26 -3.907 -4.331 -0.088 1.00 2.61 N ATOM 0 H GLN A 26 -0.891 -0.577 1.995 1.00 0.43 H new ATOM 0 HA GLN A 26 -1.668 -2.520 3.941 1.00 0.50 H new ATOM 0 HB2 GLN A 26 -3.023 -2.135 1.990 1.00 0.66 H new ATOM 0 HB3 GLN A 26 -1.684 -2.491 0.917 1.00 0.66 H new ATOM 0 HG2 GLN A 26 -1.709 -4.807 1.427 1.00 0.85 H new ATOM 0 HG3 GLN A 26 -2.545 -4.568 2.949 1.00 0.85 H new ATOM 0 HE21 GLN A 26 -3.089 -4.020 -0.612 1.00 2.61 H new ATOM 0 HE22 GLN A 26 -4.787 -4.508 -0.573 1.00 2.61 H new ATOM 417 N LEU A 27 1.093 -3.089 2.226 1.00 0.34 N ATOM 418 CA LEU A 27 2.264 -3.948 2.235 1.00 0.31 C ATOM 419 C LEU A 27 3.022 -3.747 3.537 1.00 0.22 C ATOM 420 O LEU A 27 3.743 -4.636 3.953 1.00 0.26 O ATOM 421 CB LEU A 27 3.195 -3.670 1.037 1.00 0.37 C ATOM 422 CG LEU A 27 3.305 -4.894 0.117 1.00 0.49 C ATOM 423 CD1 LEU A 27 2.081 -4.997 -0.796 1.00 1.05 C ATOM 424 CD2 LEU A 27 4.566 -4.798 -0.746 1.00 0.90 C ATOM 0 H LEU A 27 1.132 -2.321 1.556 1.00 0.34 H new ATOM 0 HA LEU A 27 1.926 -4.981 2.151 1.00 0.31 H new ATOM 0 HB2 LEU A 27 2.817 -2.820 0.470 1.00 0.37 H new ATOM 0 HB3 LEU A 27 4.185 -3.396 1.400 1.00 0.37 H new ATOM 0 HG LEU A 27 3.359 -5.783 0.746 1.00 0.49 H new ATOM 0 HD11 LEU A 27 2.180 -5.871 -1.440 1.00 1.05 H new ATOM 0 HD12 LEU A 27 1.181 -5.093 -0.189 1.00 1.05 H new ATOM 0 HD13 LEU A 27 2.009 -4.100 -1.411 1.00 1.05 H new ATOM 0 HD21 LEU A 27 4.631 -5.672 -1.393 1.00 0.90 H new ATOM 0 HD22 LEU A 27 4.521 -3.897 -1.357 1.00 0.90 H new ATOM 0 HD23 LEU A 27 5.445 -4.757 -0.103 1.00 0.90 H new ATOM 436 N ALA A 28 2.888 -2.585 4.172 1.00 0.21 N ATOM 437 CA ALA A 28 3.689 -2.186 5.310 1.00 0.26 C ATOM 438 C ALA A 28 3.033 -2.748 6.554 1.00 0.29 C ATOM 439 O ALA A 28 3.672 -3.423 7.353 1.00 0.30 O ATOM 440 CB ALA A 28 3.795 -0.661 5.379 1.00 0.36 C ATOM 0 H ALA A 28 2.201 -1.883 3.897 1.00 0.21 H new ATOM 0 HA ALA A 28 4.704 -2.573 5.221 1.00 0.26 H new ATOM 0 HB1 ALA A 28 4.400 -0.377 6.240 1.00 0.36 H new ATOM 0 HB2 ALA A 28 4.262 -0.287 4.468 1.00 0.36 H new ATOM 0 HB3 ALA A 28 2.798 -0.231 5.479 1.00 0.36 H new ATOM 446 N GLN A 29 1.729 -2.526 6.697 1.00 0.36 N ATOM 447 CA GLN A 29 0.957 -3.133 7.758 1.00 0.45 C ATOM 448 C GLN A 29 1.010 -4.651 7.630 1.00 0.34 C ATOM 449 O GLN A 29 1.074 -5.342 8.637 1.00 0.33 O ATOM 450 CB GLN A 29 -0.477 -2.590 7.770 1.00 0.67 C ATOM 451 CG GLN A 29 -1.310 -3.289 8.855 1.00 0.75 C ATOM 452 CD GLN A 29 -2.399 -2.385 9.419 1.00 1.70 C ATOM 453 OE1 GLN A 29 -3.538 -2.411 8.976 1.00 2.51 O ATOM 454 NE2 GLN A 29 -2.067 -1.585 10.424 1.00 3.19 N ATOM 0 H GLN A 29 1.187 -1.922 6.079 1.00 0.36 H new ATOM 0 HA GLN A 29 1.393 -2.869 8.722 1.00 0.45 H new ATOM 0 HB2 GLN A 29 -0.463 -1.515 7.950 1.00 0.67 H new ATOM 0 HB3 GLN A 29 -0.938 -2.744 6.794 1.00 0.67 H new ATOM 0 HG2 GLN A 29 -1.766 -4.187 8.438 1.00 0.75 H new ATOM 0 HG3 GLN A 29 -0.653 -3.611 9.663 1.00 0.75 H new ATOM 0 HE21 GLN A 29 -1.110 -1.580 10.777 1.00 3.19 H new ATOM 0 HE22 GLN A 29 -2.769 -0.975 10.843 1.00 3.19 H new ATOM 463 N GLN A 30 1.027 -5.197 6.416 1.00 0.31 N ATOM 464 CA GLN A 30 0.999 -6.634 6.205 1.00 0.32 C ATOM 465 C GLN A 30 2.399 -7.197 5.985 1.00 0.29 C ATOM 466 O GLN A 30 2.557 -8.393 5.778 1.00 0.57 O ATOM 467 CB GLN A 30 0.049 -6.951 5.057 1.00 0.60 C ATOM 468 CG GLN A 30 -0.481 -8.388 5.125 1.00 0.74 C ATOM 469 CD GLN A 30 -1.875 -8.486 4.515 1.00 1.82 C ATOM 470 OE1 GLN A 30 -2.034 -8.806 3.345 1.00 2.64 O ATOM 471 NE2 GLN A 30 -2.908 -8.207 5.300 1.00 3.11 N ATOM 0 H GLN A 30 1.061 -4.652 5.554 1.00 0.31 H new ATOM 0 HA GLN A 30 0.625 -7.126 7.103 1.00 0.32 H new ATOM 0 HB2 GLN A 30 -0.789 -6.255 5.078 1.00 0.60 H new ATOM 0 HB3 GLN A 30 0.565 -6.800 4.109 1.00 0.60 H new ATOM 0 HG2 GLN A 30 0.199 -9.056 4.596 1.00 0.74 H new ATOM 0 HG3 GLN A 30 -0.510 -8.720 6.163 1.00 0.74 H new ATOM 0 HE21 GLN A 30 -2.753 -7.942 6.273 1.00 3.11 H new ATOM 0 HE22 GLN A 30 -3.857 -8.257 4.931 1.00 3.11 H new ATOM 480 N ALA A 31 3.417 -6.351 6.094 1.00 0.19 N ATOM 481 CA ALA A 31 4.801 -6.751 6.244 1.00 0.28 C ATOM 482 C ALA A 31 5.109 -6.878 7.723 1.00 0.27 C ATOM 483 O ALA A 31 5.696 -7.861 8.141 1.00 0.32 O ATOM 484 CB ALA A 31 5.749 -5.720 5.628 1.00 0.36 C ATOM 0 H ALA A 31 3.293 -5.339 6.079 1.00 0.19 H new ATOM 0 HA ALA A 31 4.947 -7.701 5.729 1.00 0.28 H new ATOM 0 HB1 ALA A 31 6.780 -6.050 5.758 1.00 0.36 H new ATOM 0 HB2 ALA A 31 5.532 -5.616 4.565 1.00 0.36 H new ATOM 0 HB3 ALA A 31 5.611 -4.758 6.122 1.00 0.36 H new ATOM 490 N HIS A 32 4.756 -5.874 8.521 1.00 0.27 N ATOM 491 CA HIS A 32 5.161 -5.765 9.902 1.00 0.37 C ATOM 492 C HIS A 32 4.208 -6.555 10.761 1.00 0.31 C ATOM 493 O HIS A 32 4.663 -7.281 11.623 1.00 0.37 O ATOM 494 CB HIS A 32 5.231 -4.296 10.348 1.00 0.52 C ATOM 495 CG HIS A 32 6.509 -3.956 11.080 1.00 0.72 C ATOM 496 ND1 HIS A 32 6.637 -3.059 12.117 1.00 0.97 N ATOM 497 CD2 HIS A 32 7.751 -4.482 10.836 1.00 1.49 C ATOM 498 CE1 HIS A 32 7.931 -3.058 12.493 1.00 0.95 C ATOM 499 NE2 HIS A 32 8.645 -3.917 11.748 1.00 1.34 N ATOM 0 H HIS A 32 4.167 -5.101 8.210 1.00 0.27 H new ATOM 0 HA HIS A 32 6.164 -6.177 10.014 1.00 0.37 H new ATOM 0 HB2 HIS A 32 5.139 -3.653 9.473 1.00 0.52 H new ATOM 0 HB3 HIS A 32 4.381 -4.078 10.994 1.00 0.52 H new ATOM 0 HD1 HIS A 32 5.889 -2.498 12.526 1.00 0.97 H new ATOM 0 HD2 HIS A 32 7.995 -5.206 10.073 1.00 1.49 H new ATOM 0 HE1 HIS A 32 8.339 -2.449 13.286 1.00 0.95 H new ATOM 507 N SER A 33 2.902 -6.465 10.519 1.00 0.31 N ATOM 508 CA SER A 33 1.946 -7.321 11.213 1.00 0.40 C ATOM 509 C SER A 33 2.279 -8.772 10.898 1.00 0.30 C ATOM 510 O SER A 33 2.397 -9.602 11.798 1.00 0.30 O ATOM 511 CB SER A 33 0.498 -6.977 10.839 1.00 0.55 C ATOM 512 OG SER A 33 -0.416 -7.611 11.711 1.00 0.75 O ATOM 0 H SER A 33 2.485 -5.814 9.854 1.00 0.31 H new ATOM 0 HA SER A 33 2.027 -7.156 12.287 1.00 0.40 H new ATOM 0 HB2 SER A 33 0.355 -5.897 10.880 1.00 0.55 H new ATOM 0 HB3 SER A 33 0.301 -7.286 9.813 1.00 0.55 H new ATOM 0 HG SER A 33 -1.332 -7.375 11.453 1.00 0.75 H new ATOM 518 N ASN A 34 2.448 -9.077 9.610 1.00 0.29 N ATOM 519 CA ASN A 34 2.749 -10.438 9.189 1.00 0.33 C ATOM 520 C ASN A 34 4.075 -10.896 9.780 1.00 0.28 C ATOM 521 O ASN A 34 4.155 -11.987 10.312 1.00 0.37 O ATOM 522 CB ASN A 34 2.728 -10.553 7.665 1.00 0.52 C ATOM 523 CG ASN A 34 2.748 -11.999 7.179 1.00 0.82 C ATOM 524 OD1 ASN A 34 3.592 -12.790 7.570 1.00 1.49 O ATOM 525 ND2 ASN A 34 1.820 -12.372 6.309 1.00 2.45 N ATOM 0 H ASN A 34 2.381 -8.402 8.848 1.00 0.29 H new ATOM 0 HA ASN A 34 1.974 -11.103 9.570 1.00 0.33 H new ATOM 0 HB2 ASN A 34 1.836 -10.058 7.280 1.00 0.52 H new ATOM 0 HB3 ASN A 34 3.588 -10.025 7.254 1.00 0.52 H new ATOM 0 HD21 ASN A 34 1.805 -13.330 5.958 1.00 2.45 H new ATOM 0 HD22 ASN A 34 1.121 -11.701 5.990 1.00 2.45 H new ATOM 532 N ARG A 35 5.105 -10.055 9.760 1.00 0.28 N ATOM 533 CA ARG A 35 6.427 -10.359 10.269 1.00 0.43 C ATOM 534 C ARG A 35 6.377 -10.527 11.765 1.00 0.44 C ATOM 535 O ARG A 35 7.145 -11.310 12.271 1.00 0.57 O ATOM 536 CB ARG A 35 7.467 -9.289 9.887 1.00 0.55 C ATOM 537 CG ARG A 35 8.854 -9.607 10.469 1.00 1.38 C ATOM 538 CD ARG A 35 9.960 -8.734 9.864 1.00 1.84 C ATOM 539 NE ARG A 35 10.032 -7.389 10.462 1.00 2.30 N ATOM 540 CZ ARG A 35 11.002 -6.504 10.188 1.00 2.77 C ATOM 541 NH1 ARG A 35 11.929 -6.796 9.274 1.00 2.97 N ATOM 542 NH2 ARG A 35 11.052 -5.331 10.817 1.00 4.00 N ATOM 0 H ARG A 35 5.034 -9.113 9.375 1.00 0.28 H new ATOM 0 HA ARG A 35 6.745 -11.293 9.805 1.00 0.43 H new ATOM 0 HB2 ARG A 35 7.536 -9.220 8.801 1.00 0.55 H new ATOM 0 HB3 ARG A 35 7.136 -8.315 10.248 1.00 0.55 H new ATOM 0 HG2 ARG A 35 8.833 -9.463 11.549 1.00 1.38 H new ATOM 0 HG3 ARG A 35 9.087 -10.657 10.292 1.00 1.38 H new ATOM 0 HD2 ARG A 35 10.920 -9.234 9.994 1.00 1.84 H new ATOM 0 HD3 ARG A 35 9.793 -8.639 8.791 1.00 1.84 H new ATOM 0 HE ARG A 35 9.303 -7.116 11.121 1.00 2.30 H new ATOM 0 HH11 ARG A 35 11.899 -7.691 8.785 1.00 2.97 H new ATOM 0 HH12 ARG A 35 12.668 -6.124 9.064 1.00 2.97 H new ATOM 0 HH21 ARG A 35 10.347 -5.097 11.516 1.00 4.00 H new ATOM 0 HH22 ARG A 35 11.795 -4.667 10.599 1.00 4.00 H new ATOM 556 N LYS A 36 5.535 -9.808 12.494 1.00 0.41 N ATOM 557 CA LYS A 36 5.525 -9.892 13.949 1.00 0.52 C ATOM 558 C LYS A 36 4.878 -11.205 14.374 1.00 0.36 C ATOM 559 O LYS A 36 5.331 -11.878 15.293 1.00 0.38 O ATOM 560 CB LYS A 36 4.840 -8.668 14.547 1.00 0.70 C ATOM 561 CG LYS A 36 5.480 -8.117 15.825 1.00 0.90 C ATOM 562 CD LYS A 36 5.120 -8.891 17.091 1.00 2.17 C ATOM 563 CE LYS A 36 5.400 -7.958 18.276 1.00 2.35 C ATOM 564 NZ LYS A 36 5.025 -8.564 19.570 1.00 3.66 N ATOM 0 H LYS A 36 4.851 -9.161 12.103 1.00 0.41 H new ATOM 0 HA LYS A 36 6.545 -9.891 14.334 1.00 0.52 H new ATOM 0 HB2 LYS A 36 4.827 -7.877 13.797 1.00 0.70 H new ATOM 0 HB3 LYS A 36 3.802 -8.922 14.761 1.00 0.70 H new ATOM 0 HG2 LYS A 36 6.563 -8.121 15.706 1.00 0.90 H new ATOM 0 HG3 LYS A 36 5.177 -7.077 15.950 1.00 0.90 H new ATOM 0 HD2 LYS A 36 4.073 -9.192 17.075 1.00 2.17 H new ATOM 0 HD3 LYS A 36 5.713 -9.803 17.168 1.00 2.17 H new ATOM 0 HE2 LYS A 36 6.459 -7.702 18.291 1.00 2.35 H new ATOM 0 HE3 LYS A 36 4.849 -7.027 18.140 1.00 2.35 H new ATOM 0 HZ1 LYS A 36 5.233 -7.896 20.339 1.00 3.66 H new ATOM 0 HZ2 LYS A 36 4.009 -8.785 19.568 1.00 3.66 H new ATOM 0 HZ3 LYS A 36 5.569 -9.439 19.714 1.00 3.66 H new ATOM 578 N LEU A 37 3.790 -11.557 13.692 1.00 0.28 N ATOM 579 CA LEU A 37 3.038 -12.778 13.906 1.00 0.30 C ATOM 580 C LEU A 37 3.871 -13.989 13.488 1.00 0.23 C ATOM 581 O LEU A 37 4.002 -14.961 14.223 1.00 0.29 O ATOM 582 CB LEU A 37 1.733 -12.629 13.105 1.00 0.50 C ATOM 583 CG LEU A 37 0.932 -13.920 12.934 1.00 1.60 C ATOM 584 CD1 LEU A 37 0.515 -14.522 14.277 1.00 2.66 C ATOM 585 CD2 LEU A 37 -0.323 -13.617 12.110 1.00 2.27 C ATOM 0 H LEU A 37 3.399 -10.975 12.951 1.00 0.28 H new ATOM 0 HA LEU A 37 2.798 -12.941 14.957 1.00 0.30 H new ATOM 0 HB2 LEU A 37 1.102 -11.890 13.600 1.00 0.50 H new ATOM 0 HB3 LEU A 37 1.973 -12.234 12.118 1.00 0.50 H new ATOM 0 HG LEU A 37 1.568 -14.646 12.428 1.00 1.60 H new ATOM 0 HD11 LEU A 37 -0.051 -15.437 14.105 1.00 2.66 H new ATOM 0 HD12 LEU A 37 1.404 -14.750 14.865 1.00 2.66 H new ATOM 0 HD13 LEU A 37 -0.105 -13.808 14.819 1.00 2.66 H new ATOM 0 HD21 LEU A 37 -0.903 -14.531 11.981 1.00 2.27 H new ATOM 0 HD22 LEU A 37 -0.928 -12.873 12.629 1.00 2.27 H new ATOM 0 HD23 LEU A 37 -0.032 -13.231 11.133 1.00 2.27 H new ATOM 597 N MET A 38 4.451 -13.921 12.300 1.00 0.29 N ATOM 598 CA MET A 38 5.256 -14.967 11.693 1.00 0.48 C ATOM 599 C MET A 38 6.524 -15.143 12.498 1.00 0.55 C ATOM 600 O MET A 38 6.964 -16.262 12.734 1.00 0.68 O ATOM 601 CB MET A 38 5.590 -14.588 10.254 1.00 0.57 C ATOM 602 CG MET A 38 6.424 -15.666 9.558 1.00 0.79 C ATOM 603 SD MET A 38 6.840 -15.270 7.840 1.00 2.19 S ATOM 604 CE MET A 38 8.052 -16.580 7.535 1.00 2.39 C ATOM 0 H MET A 38 4.369 -13.096 11.706 1.00 0.29 H new ATOM 0 HA MET A 38 4.702 -15.905 11.686 1.00 0.48 H new ATOM 0 HB2 MET A 38 4.667 -14.428 9.697 1.00 0.57 H new ATOM 0 HB3 MET A 38 6.136 -13.645 10.245 1.00 0.57 H new ATOM 0 HG2 MET A 38 7.346 -15.819 10.120 1.00 0.79 H new ATOM 0 HG3 MET A 38 5.876 -16.608 9.582 1.00 0.79 H new ATOM 0 HE1 MET A 38 8.426 -16.499 6.514 1.00 2.39 H new ATOM 0 HE2 MET A 38 8.881 -16.478 8.235 1.00 2.39 H new ATOM 0 HE3 MET A 38 7.579 -17.552 7.672 1.00 2.39 H new ATOM 614 N GLU A 39 7.098 -14.023 12.935 1.00 0.54 N ATOM 615 CA GLU A 39 8.288 -14.063 13.785 1.00 0.70 C ATOM 616 C GLU A 39 7.995 -14.834 15.072 1.00 0.67 C ATOM 617 O GLU A 39 8.905 -15.417 15.655 1.00 0.80 O ATOM 618 CB GLU A 39 8.794 -12.642 14.052 1.00 0.81 C ATOM 619 CG GLU A 39 9.978 -12.516 15.011 1.00 1.09 C ATOM 620 CD GLU A 39 10.509 -11.078 14.979 1.00 2.01 C ATOM 621 OE1 GLU A 39 9.725 -10.164 15.324 1.00 2.67 O ATOM 622 OE2 GLU A 39 11.683 -10.904 14.583 1.00 3.33 O ATOM 0 H GLU A 39 6.763 -13.085 12.717 1.00 0.54 H new ATOM 0 HA GLU A 39 9.087 -14.596 13.270 1.00 0.70 H new ATOM 0 HB2 GLU A 39 9.076 -12.194 13.099 1.00 0.81 H new ATOM 0 HB3 GLU A 39 7.967 -12.053 14.449 1.00 0.81 H new ATOM 0 HG2 GLU A 39 9.670 -12.779 16.023 1.00 1.09 H new ATOM 0 HG3 GLU A 39 10.766 -13.213 14.726 1.00 1.09 H new ATOM 629 N ILE A 40 6.730 -14.877 15.506 1.00 0.53 N ATOM 630 CA ILE A 40 6.388 -15.674 16.676 1.00 0.57 C ATOM 631 C ILE A 40 6.428 -17.157 16.329 1.00 0.57 C ATOM 632 O ILE A 40 6.970 -17.962 17.084 1.00 0.67 O ATOM 633 CB ILE A 40 5.042 -15.238 17.291 1.00 0.58 C ATOM 634 CG1 ILE A 40 5.256 -14.893 18.777 1.00 0.74 C ATOM 635 CG2 ILE A 40 3.874 -16.237 17.171 1.00 0.58 C ATOM 636 CD1 ILE A 40 5.915 -16.015 19.596 1.00 0.88 C ATOM 0 H ILE A 40 5.949 -14.382 15.075 1.00 0.53 H new ATOM 0 HA ILE A 40 7.136 -15.499 17.449 1.00 0.57 H new ATOM 0 HB ILE A 40 4.733 -14.378 16.697 1.00 0.58 H new ATOM 0 HG12 ILE A 40 5.874 -13.998 18.845 1.00 0.74 H new ATOM 0 HG13 ILE A 40 4.292 -14.650 19.224 1.00 0.74 H new ATOM 0 HG21 ILE A 40 2.985 -15.816 17.641 1.00 0.58 H new ATOM 0 HG22 ILE A 40 3.670 -16.433 16.118 1.00 0.58 H new ATOM 0 HG23 ILE A 40 4.140 -17.169 17.669 1.00 0.58 H new ATOM 0 HD11 ILE A 40 6.030 -15.691 20.630 1.00 0.88 H new ATOM 0 HD12 ILE A 40 5.289 -16.906 19.562 1.00 0.88 H new ATOM 0 HD13 ILE A 40 6.895 -16.244 19.177 1.00 0.88 H new ATOM 648 N ILE A 41 5.834 -17.530 15.195 1.00 0.52 N ATOM 649 CA ILE A 41 5.774 -18.921 14.761 1.00 0.59 C ATOM 650 C ILE A 41 7.049 -19.273 13.982 1.00 0.77 C ATOM 651 O ILE A 41 7.012 -19.778 12.864 1.00 0.96 O ATOM 652 CB ILE A 41 4.438 -19.186 14.031 1.00 0.61 C ATOM 653 CG1 ILE A 41 4.271 -20.675 13.679 1.00 1.65 C ATOM 654 CG2 ILE A 41 4.224 -18.281 12.811 1.00 1.46 C ATOM 655 CD1 ILE A 41 2.796 -21.070 13.542 1.00 2.08 C ATOM 0 H ILE A 41 5.383 -16.876 14.555 1.00 0.52 H new ATOM 0 HA ILE A 41 5.765 -19.607 15.608 1.00 0.59 H new ATOM 0 HB ILE A 41 3.650 -18.923 14.736 1.00 0.61 H new ATOM 0 HG12 ILE A 41 4.792 -20.888 12.745 1.00 1.65 H new ATOM 0 HG13 ILE A 41 4.740 -21.285 14.451 1.00 1.65 H new ATOM 0 HG21 ILE A 41 3.268 -18.519 12.345 1.00 1.46 H new ATOM 0 HG22 ILE A 41 4.224 -17.238 13.127 1.00 1.46 H new ATOM 0 HG23 ILE A 41 5.028 -18.442 12.093 1.00 1.46 H new ATOM 0 HD11 ILE A 41 2.724 -22.129 13.293 1.00 2.08 H new ATOM 0 HD12 ILE A 41 2.280 -20.883 14.484 1.00 2.08 H new ATOM 0 HD13 ILE A 41 2.333 -20.479 12.751 1.00 2.08 H new