USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 438 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 10 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -162:sc= -0.0938 (180deg=-0.562) USER MOD Single : A 15 LYS NZ :NH3+ 161:sc= -0.0718 (180deg=-0.387) USER MOD Single : A 17 ASN : amide:sc= 1.21 K(o=1.2,f=-0.11) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= -0.0107 (180deg=-0.161) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0144 X(o=-0.014,f=-0.1) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -5.35! C(o=-5.3!,f=-4.9!) USER MOD Single : A 47 HIS : no HD1:sc= -0.649 X(o=-0.65,f=-0.43) USER MOD Single : A 50 SER OG : rot -77:sc= 0.14 USER MOD Single : A 59 HIS : no HD1:sc= 0.111 K(o=0.11,f=-4.7!) USER MOD Single : A 63 SER OG : rot 75:sc= 0.871 USER MOD ----------------------------------------------------------------- ATOM 157 N GLN A 10 18.696 -3.109 2.094 1.00 1.16 N ATOM 158 CA GLN A 10 17.927 -2.450 3.116 1.00 1.03 C ATOM 159 C GLN A 10 16.615 -1.970 2.496 1.00 0.82 C ATOM 160 O GLN A 10 15.800 -1.299 3.122 1.00 0.75 O ATOM 161 CB GLN A 10 18.728 -1.300 3.742 1.00 1.41 C ATOM 162 CG GLN A 10 17.985 -0.541 4.831 1.00 2.13 C ATOM 163 CD GLN A 10 18.857 0.474 5.537 1.00 2.70 C ATOM 164 OE1 GLN A 10 19.811 1.000 4.966 1.00 3.22 O ATOM 165 NE2 GLN A 10 18.526 0.769 6.783 1.00 3.25 N ATOM 0 HA GLN A 10 17.700 -3.143 3.926 1.00 1.03 H new ATOM 0 HB2 GLN A 10 19.651 -1.701 4.160 1.00 1.41 H new ATOM 0 HB3 GLN A 10 19.012 -0.600 2.956 1.00 1.41 H new ATOM 0 HG2 GLN A 10 17.126 -0.033 4.392 1.00 2.13 H new ATOM 0 HG3 GLN A 10 17.597 -1.250 5.562 1.00 2.13 H new ATOM 0 HE21 GLN A 10 17.727 0.310 7.221 1.00 3.25 H new ATOM 0 HE22 GLN A 10 19.070 1.455 7.306 1.00 3.25 H new ATOM 174 N THR A 11 16.402 -2.407 1.268 1.00 0.79 N ATOM 175 CA THR A 11 15.239 -2.030 0.492 1.00 0.66 C ATOM 176 C THR A 11 14.085 -2.964 0.809 1.00 0.52 C ATOM 177 O THR A 11 12.973 -2.798 0.319 1.00 0.46 O ATOM 178 CB THR A 11 15.584 -2.033 -1.015 1.00 0.82 C ATOM 179 OG1 THR A 11 16.728 -1.193 -1.232 1.00 0.98 O ATOM 180 CG2 THR A 11 14.431 -1.533 -1.873 1.00 0.80 C ATOM 0 H THR A 11 17.037 -3.038 0.779 1.00 0.79 H new ATOM 0 HA THR A 11 14.932 -1.018 0.757 1.00 0.66 H new ATOM 0 HB THR A 11 15.791 -3.063 -1.307 1.00 0.82 H new ATOM 0 HG1 THR A 11 16.956 -1.190 -2.185 1.00 0.98 H new ATOM 0 HG21 THR A 11 14.723 -1.554 -2.923 1.00 0.80 H new ATOM 0 HG22 THR A 11 13.562 -2.175 -1.725 1.00 0.80 H new ATOM 0 HG23 THR A 11 14.181 -0.512 -1.587 1.00 0.80 H new ATOM 188 N GLU A 12 14.338 -3.939 1.661 1.00 0.56 N ATOM 189 CA GLU A 12 13.269 -4.731 2.218 1.00 0.47 C ATOM 190 C GLU A 12 12.526 -3.907 3.239 1.00 0.37 C ATOM 191 O GLU A 12 11.339 -4.108 3.501 1.00 0.37 O ATOM 192 CB GLU A 12 13.813 -6.020 2.814 1.00 0.60 C ATOM 193 CG GLU A 12 14.841 -5.818 3.917 1.00 1.46 C ATOM 194 CD GLU A 12 15.300 -7.130 4.518 1.00 2.08 C ATOM 195 OE1 GLU A 12 15.816 -7.987 3.766 1.00 2.71 O ATOM 196 OE2 GLU A 12 15.120 -7.321 5.739 1.00 2.44 O ATOM 0 H GLU A 12 15.272 -4.198 1.979 1.00 0.56 H new ATOM 0 HA GLU A 12 12.571 -5.017 1.431 1.00 0.47 H new ATOM 0 HB2 GLU A 12 12.981 -6.602 3.212 1.00 0.60 H new ATOM 0 HB3 GLU A 12 14.264 -6.612 2.018 1.00 0.60 H new ATOM 0 HG2 GLU A 12 15.702 -5.283 3.516 1.00 1.46 H new ATOM 0 HG3 GLU A 12 14.413 -5.192 4.700 1.00 1.46 H new ATOM 203 N MET A 13 13.247 -2.947 3.773 1.00 0.45 N ATOM 204 CA MET A 13 12.686 -1.986 4.684 1.00 0.51 C ATOM 205 C MET A 13 11.922 -1.003 3.841 1.00 0.38 C ATOM 206 O MET A 13 10.865 -0.512 4.227 1.00 0.36 O ATOM 207 CB MET A 13 13.774 -1.275 5.497 1.00 0.71 C ATOM 208 CG MET A 13 14.588 -2.205 6.384 1.00 1.52 C ATOM 209 SD MET A 13 13.591 -3.031 7.642 1.00 2.46 S ATOM 210 CE MET A 13 12.994 -1.625 8.582 1.00 3.07 C ATOM 0 H MET A 13 14.241 -2.814 3.585 1.00 0.45 H new ATOM 0 HA MET A 13 12.039 -2.478 5.410 1.00 0.51 H new ATOM 0 HB2 MET A 13 14.448 -0.760 4.812 1.00 0.71 H new ATOM 0 HB3 MET A 13 13.308 -0.511 6.119 1.00 0.71 H new ATOM 0 HG2 MET A 13 15.075 -2.957 5.763 1.00 1.52 H new ATOM 0 HG3 MET A 13 15.378 -1.634 6.872 1.00 1.52 H new ATOM 0 HE1 MET A 13 12.641 -1.962 9.556 1.00 3.07 H new ATOM 0 HE2 MET A 13 13.804 -0.908 8.718 1.00 3.07 H new ATOM 0 HE3 MET A 13 12.174 -1.149 8.044 1.00 3.07 H new ATOM 220 N ASP A 14 12.479 -0.723 2.669 1.00 0.36 N ATOM 221 CA ASP A 14 11.778 0.032 1.660 1.00 0.31 C ATOM 222 C ASP A 14 10.422 -0.611 1.328 1.00 0.22 C ATOM 223 O ASP A 14 9.387 0.052 1.365 1.00 0.23 O ATOM 224 CB ASP A 14 12.623 0.183 0.395 1.00 0.41 C ATOM 225 CG ASP A 14 13.785 1.142 0.560 1.00 0.60 C ATOM 226 OD1 ASP A 14 14.621 0.918 1.461 1.00 1.43 O ATOM 227 OD2 ASP A 14 13.866 2.125 -0.200 1.00 1.02 O ATOM 0 H ASP A 14 13.420 -1.013 2.401 1.00 0.36 H new ATOM 0 HA ASP A 14 11.593 1.027 2.066 1.00 0.31 H new ATOM 0 HB2 ASP A 14 13.007 -0.795 0.104 1.00 0.41 H new ATOM 0 HB3 ASP A 14 11.987 0.531 -0.419 1.00 0.41 H new ATOM 232 N LYS A 15 10.446 -1.913 1.016 1.00 0.19 N ATOM 233 CA LYS A 15 9.237 -2.692 0.722 1.00 0.21 C ATOM 234 C LYS A 15 8.196 -2.570 1.830 1.00 0.23 C ATOM 235 O LYS A 15 7.070 -2.153 1.571 1.00 0.25 O ATOM 236 CB LYS A 15 9.591 -4.178 0.537 1.00 0.26 C ATOM 237 CG LYS A 15 9.757 -4.618 -0.914 1.00 0.77 C ATOM 238 CD LYS A 15 11.184 -4.487 -1.411 1.00 0.95 C ATOM 239 CE LYS A 15 12.080 -5.578 -0.840 1.00 1.54 C ATOM 240 NZ LYS A 15 11.686 -6.932 -1.312 1.00 2.07 N ATOM 0 H LYS A 15 11.307 -2.457 0.960 1.00 0.19 H new ATOM 0 HA LYS A 15 8.814 -2.287 -0.197 1.00 0.21 H new ATOM 0 HB2 LYS A 15 10.516 -4.386 1.074 1.00 0.26 H new ATOM 0 HB3 LYS A 15 8.811 -4.783 0.999 1.00 0.26 H new ATOM 0 HG2 LYS A 15 9.437 -5.655 -1.013 1.00 0.77 H new ATOM 0 HG3 LYS A 15 9.101 -4.020 -1.547 1.00 0.77 H new ATOM 0 HD2 LYS A 15 11.197 -4.538 -2.500 1.00 0.95 H new ATOM 0 HD3 LYS A 15 11.578 -3.509 -1.133 1.00 0.95 H new ATOM 0 HE2 LYS A 15 13.114 -5.383 -1.124 1.00 1.54 H new ATOM 0 HE3 LYS A 15 12.038 -5.548 0.249 1.00 1.54 H new ATOM 0 HZ1 LYS A 15 12.479 -7.591 -1.177 1.00 2.07 H new ATOM 0 HZ2 LYS A 15 10.864 -7.264 -0.768 1.00 2.07 H new ATOM 0 HZ3 LYS A 15 11.439 -6.890 -2.321 1.00 2.07 H new ATOM 254 N VAL A 16 8.565 -2.907 3.063 1.00 0.25 N ATOM 255 CA VAL A 16 7.615 -2.902 4.148 1.00 0.30 C ATOM 256 C VAL A 16 7.050 -1.507 4.385 1.00 0.31 C ATOM 257 O VAL A 16 5.874 -1.355 4.713 1.00 0.34 O ATOM 258 CB VAL A 16 8.239 -3.444 5.441 1.00 0.36 C ATOM 259 CG1 VAL A 16 8.427 -4.950 5.361 1.00 1.38 C ATOM 260 CG2 VAL A 16 9.557 -2.766 5.760 1.00 1.07 C ATOM 0 H VAL A 16 9.511 -3.184 3.325 1.00 0.25 H new ATOM 0 HA VAL A 16 6.796 -3.561 3.858 1.00 0.30 H new ATOM 0 HB VAL A 16 7.545 -3.219 6.251 1.00 0.36 H new ATOM 0 HG11 VAL A 16 8.871 -5.311 6.289 1.00 1.38 H new ATOM 0 HG12 VAL A 16 7.460 -5.430 5.210 1.00 1.38 H new ATOM 0 HG13 VAL A 16 9.085 -5.191 4.526 1.00 1.38 H new ATOM 0 HG21 VAL A 16 9.965 -3.179 6.683 1.00 1.07 H new ATOM 0 HG22 VAL A 16 10.260 -2.936 4.945 1.00 1.07 H new ATOM 0 HG23 VAL A 16 9.395 -1.695 5.882 1.00 1.07 H new ATOM 270 N ASN A 17 7.891 -0.499 4.202 1.00 0.31 N ATOM 271 CA ASN A 17 7.454 0.889 4.293 1.00 0.33 C ATOM 272 C ASN A 17 6.453 1.232 3.194 1.00 0.31 C ATOM 273 O ASN A 17 5.387 1.779 3.484 1.00 0.33 O ATOM 274 CB ASN A 17 8.640 1.860 4.236 1.00 0.35 C ATOM 275 CG ASN A 17 9.224 2.163 5.609 1.00 0.44 C ATOM 276 OD1 ASN A 17 8.773 3.076 6.298 1.00 1.21 O ATOM 277 ND2 ASN A 17 10.239 1.413 6.005 1.00 1.03 N ATOM 0 H ASN A 17 8.882 -0.616 3.989 1.00 0.31 H new ATOM 0 HA ASN A 17 6.963 1.000 5.260 1.00 0.33 H new ATOM 0 HB2 ASN A 17 9.419 1.438 3.601 1.00 0.35 H new ATOM 0 HB3 ASN A 17 8.319 2.791 3.770 1.00 0.35 H new ATOM 0 HD21 ASN A 17 10.676 1.583 6.911 1.00 1.03 H new ATOM 0 HD22 ASN A 17 10.585 0.665 5.405 1.00 1.03 H new ATOM 284 N VAL A 18 6.772 0.916 1.934 1.00 0.27 N ATOM 285 CA VAL A 18 5.884 1.249 0.843 1.00 0.27 C ATOM 286 C VAL A 18 4.585 0.452 0.928 1.00 0.29 C ATOM 287 O VAL A 18 3.520 0.942 0.562 1.00 0.32 O ATOM 288 CB VAL A 18 6.564 1.072 -0.512 1.00 0.25 C ATOM 289 CG1 VAL A 18 5.598 1.395 -1.641 1.00 0.29 C ATOM 290 CG2 VAL A 18 7.779 1.984 -0.581 1.00 0.27 C ATOM 0 H VAL A 18 7.629 0.437 1.659 1.00 0.27 H new ATOM 0 HA VAL A 18 5.630 2.305 0.937 1.00 0.27 H new ATOM 0 HB VAL A 18 6.879 0.035 -0.624 1.00 0.25 H new ATOM 0 HG11 VAL A 18 6.101 1.263 -2.599 1.00 0.29 H new ATOM 0 HG12 VAL A 18 4.739 0.726 -1.587 1.00 0.29 H new ATOM 0 HG13 VAL A 18 5.261 2.427 -1.547 1.00 0.29 H new ATOM 0 HG21 VAL A 18 8.270 1.863 -1.546 1.00 0.27 H new ATOM 0 HG22 VAL A 18 7.463 3.020 -0.462 1.00 0.27 H new ATOM 0 HG23 VAL A 18 8.476 1.723 0.216 1.00 0.27 H new ATOM 300 N ASP A 19 4.670 -0.766 1.460 1.00 0.29 N ATOM 301 CA ASP A 19 3.482 -1.591 1.689 1.00 0.32 C ATOM 302 C ASP A 19 2.618 -0.987 2.789 1.00 0.33 C ATOM 303 O ASP A 19 1.396 -0.907 2.661 1.00 0.37 O ATOM 304 CB ASP A 19 3.884 -3.024 2.064 1.00 0.35 C ATOM 305 CG ASP A 19 2.742 -3.830 2.662 1.00 0.50 C ATOM 306 OD1 ASP A 19 1.666 -3.931 2.033 1.00 0.88 O ATOM 307 OD2 ASP A 19 2.925 -4.381 3.769 1.00 0.85 O ATOM 0 H ASP A 19 5.547 -1.204 1.741 1.00 0.29 H new ATOM 0 HA ASP A 19 2.905 -1.621 0.765 1.00 0.32 H new ATOM 0 HB2 ASP A 19 4.254 -3.535 1.175 1.00 0.35 H new ATOM 0 HB3 ASP A 19 4.707 -2.988 2.777 1.00 0.35 H new ATOM 312 N LEU A 20 3.269 -0.550 3.860 1.00 0.33 N ATOM 313 CA LEU A 20 2.577 0.068 4.983 1.00 0.36 C ATOM 314 C LEU A 20 1.824 1.307 4.517 1.00 0.35 C ATOM 315 O LEU A 20 0.631 1.462 4.789 1.00 0.37 O ATOM 316 CB LEU A 20 3.583 0.419 6.095 1.00 0.38 C ATOM 317 CG LEU A 20 2.991 0.918 7.421 1.00 1.09 C ATOM 318 CD1 LEU A 20 3.971 0.669 8.555 1.00 1.86 C ATOM 319 CD2 LEU A 20 2.662 2.404 7.351 1.00 1.85 C ATOM 0 H LEU A 20 4.281 -0.613 3.974 1.00 0.33 H new ATOM 0 HA LEU A 20 1.852 -0.638 5.389 1.00 0.36 H new ATOM 0 HB2 LEU A 20 4.186 -0.465 6.302 1.00 0.38 H new ATOM 0 HB3 LEU A 20 4.260 1.184 5.714 1.00 0.38 H new ATOM 0 HG LEU A 20 2.069 0.367 7.606 1.00 1.09 H new ATOM 0 HD11 LEU A 20 3.542 1.026 9.491 1.00 1.86 H new ATOM 0 HD12 LEU A 20 4.174 -0.399 8.633 1.00 1.86 H new ATOM 0 HD13 LEU A 20 4.901 1.201 8.355 1.00 1.86 H new ATOM 0 HD21 LEU A 20 2.244 2.729 8.304 1.00 1.85 H new ATOM 0 HD22 LEU A 20 3.571 2.968 7.141 1.00 1.85 H new ATOM 0 HD23 LEU A 20 1.935 2.579 6.558 1.00 1.85 H new ATOM 331 N ALA A 21 2.521 2.178 3.800 1.00 0.34 N ATOM 332 CA ALA A 21 1.920 3.397 3.295 1.00 0.36 C ATOM 333 C ALA A 21 0.810 3.091 2.302 1.00 0.34 C ATOM 334 O ALA A 21 -0.264 3.681 2.373 1.00 0.35 O ATOM 335 CB ALA A 21 2.978 4.267 2.652 1.00 0.40 C ATOM 0 H ALA A 21 3.504 2.059 3.557 1.00 0.34 H new ATOM 0 HA ALA A 21 1.479 3.934 4.134 1.00 0.36 H new ATOM 0 HB1 ALA A 21 2.518 5.181 2.275 1.00 0.40 H new ATOM 0 HB2 ALA A 21 3.738 4.521 3.391 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.441 3.727 1.826 1.00 0.40 H new ATOM 341 N ALA A 22 1.072 2.154 1.393 1.00 0.33 N ATOM 342 CA ALA A 22 0.085 1.745 0.403 1.00 0.33 C ATOM 343 C ALA A 22 -1.156 1.183 1.076 1.00 0.30 C ATOM 344 O ALA A 22 -2.262 1.311 0.560 1.00 0.30 O ATOM 345 CB ALA A 22 0.675 0.716 -0.550 1.00 0.36 C ATOM 0 H ALA A 22 1.964 1.664 1.324 1.00 0.33 H new ATOM 0 HA ALA A 22 -0.202 2.627 -0.169 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -0.078 0.424 -1.282 1.00 0.36 H new ATOM 0 HB2 ALA A 22 1.533 1.147 -1.065 1.00 0.36 H new ATOM 0 HB3 ALA A 22 0.993 -0.161 0.013 1.00 0.36 H new ATOM 351 N ALA A 23 -0.970 0.593 2.250 1.00 0.31 N ATOM 352 CA ALA A 23 -2.067 0.012 2.994 1.00 0.30 C ATOM 353 C ALA A 23 -2.872 1.120 3.609 1.00 0.30 C ATOM 354 O ALA A 23 -4.105 1.110 3.602 1.00 0.27 O ATOM 355 CB ALA A 23 -1.542 -0.895 4.091 1.00 0.32 C ATOM 0 H ALA A 23 -0.061 0.507 2.705 1.00 0.31 H new ATOM 0 HA ALA A 23 -2.686 -0.579 2.319 1.00 0.30 H new ATOM 0 HB1 ALA A 23 -2.380 -1.324 4.641 1.00 0.32 H new ATOM 0 HB2 ALA A 23 -0.950 -1.696 3.648 1.00 0.32 H new ATOM 0 HB3 ALA A 23 -0.918 -0.317 4.773 1.00 0.32 H new ATOM 361 N GLY A 24 -2.140 2.104 4.092 1.00 0.35 N ATOM 362 CA GLY A 24 -2.741 3.192 4.785 1.00 0.41 C ATOM 363 C GLY A 24 -3.550 4.065 3.855 1.00 0.39 C ATOM 364 O GLY A 24 -4.716 4.357 4.118 1.00 0.40 O ATOM 0 H GLY A 24 -1.125 2.159 4.009 1.00 0.35 H new ATOM 0 HA2 GLY A 24 -3.385 2.809 5.577 1.00 0.41 H new ATOM 0 HA3 GLY A 24 -1.967 3.790 5.265 1.00 0.41 H new ATOM 368 N VAL A 25 -2.932 4.464 2.749 1.00 0.40 N ATOM 369 CA VAL A 25 -3.605 5.290 1.765 1.00 0.43 C ATOM 370 C VAL A 25 -4.788 4.540 1.146 1.00 0.35 C ATOM 371 O VAL A 25 -5.882 5.088 1.072 1.00 0.34 O ATOM 372 CB VAL A 25 -2.633 5.794 0.662 1.00 0.58 C ATOM 373 CG1 VAL A 25 -1.588 6.733 1.251 1.00 1.21 C ATOM 374 CG2 VAL A 25 -1.953 4.638 -0.046 1.00 1.00 C ATOM 0 H VAL A 25 -1.968 4.227 2.515 1.00 0.40 H new ATOM 0 HA VAL A 25 -3.984 6.169 2.286 1.00 0.43 H new ATOM 0 HB VAL A 25 -3.226 6.341 -0.071 1.00 0.58 H new ATOM 0 HG11 VAL A 25 -0.918 7.073 0.461 1.00 1.21 H new ATOM 0 HG12 VAL A 25 -2.084 7.593 1.702 1.00 1.21 H new ATOM 0 HG13 VAL A 25 -1.013 6.206 2.012 1.00 1.21 H new ATOM 0 HG21 VAL A 25 -1.280 5.025 -0.811 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -1.383 4.053 0.676 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -2.706 4.003 -0.513 1.00 1.00 H new ATOM 384 N ALA A 26 -4.560 3.286 0.724 1.00 0.36 N ATOM 385 CA ALA A 26 -5.617 2.454 0.140 1.00 0.40 C ATOM 386 C ALA A 26 -6.879 2.419 0.996 1.00 0.37 C ATOM 387 O ALA A 26 -7.971 2.688 0.501 1.00 0.46 O ATOM 388 CB ALA A 26 -5.116 1.038 -0.102 1.00 0.46 C ATOM 0 H ALA A 26 -3.650 2.828 0.778 1.00 0.36 H new ATOM 0 HA ALA A 26 -5.882 2.914 -0.812 1.00 0.40 H new ATOM 0 HB1 ALA A 26 -5.916 0.438 -0.535 1.00 0.46 H new ATOM 0 HB2 ALA A 26 -4.269 1.064 -0.788 1.00 0.46 H new ATOM 0 HB3 ALA A 26 -4.803 0.596 0.844 1.00 0.46 H new ATOM 394 N PHE A 27 -6.741 2.084 2.273 1.00 0.32 N ATOM 395 CA PHE A 27 -7.902 2.016 3.155 1.00 0.39 C ATOM 396 C PHE A 27 -8.561 3.386 3.291 1.00 0.46 C ATOM 397 O PHE A 27 -9.773 3.525 3.117 1.00 0.70 O ATOM 398 CB PHE A 27 -7.509 1.465 4.528 1.00 0.43 C ATOM 399 CG PHE A 27 -7.439 -0.034 4.570 1.00 0.54 C ATOM 400 CD1 PHE A 27 -6.529 -0.726 3.788 1.00 1.03 C ATOM 401 CD2 PHE A 27 -8.291 -0.749 5.389 1.00 1.08 C ATOM 402 CE1 PHE A 27 -6.474 -2.104 3.822 1.00 1.17 C ATOM 403 CE2 PHE A 27 -8.240 -2.129 5.431 1.00 1.18 C ATOM 404 CZ PHE A 27 -7.331 -2.807 4.646 1.00 0.93 C ATOM 0 H PHE A 27 -5.851 1.858 2.717 1.00 0.32 H new ATOM 0 HA PHE A 27 -8.626 1.334 2.709 1.00 0.39 H new ATOM 0 HB2 PHE A 27 -6.540 1.875 4.812 1.00 0.43 H new ATOM 0 HB3 PHE A 27 -8.230 1.809 5.269 1.00 0.43 H new ATOM 0 HD1 PHE A 27 -5.855 -0.181 3.144 1.00 1.03 H new ATOM 0 HD2 PHE A 27 -9.006 -0.223 6.004 1.00 1.08 H new ATOM 0 HE1 PHE A 27 -5.762 -2.632 3.205 1.00 1.17 H new ATOM 0 HE2 PHE A 27 -8.911 -2.676 6.077 1.00 1.18 H new ATOM 0 HZ PHE A 27 -7.289 -3.886 4.676 1.00 0.93 H new ATOM 414 N LYS A 28 -7.746 4.386 3.603 1.00 0.39 N ATOM 415 CA LYS A 28 -8.210 5.770 3.706 1.00 0.49 C ATOM 416 C LYS A 28 -9.077 6.181 2.508 1.00 0.53 C ATOM 417 O LYS A 28 -10.276 6.491 2.675 1.00 0.72 O ATOM 418 CB LYS A 28 -7.016 6.705 3.872 1.00 0.52 C ATOM 419 CG LYS A 28 -6.638 6.972 5.330 1.00 0.73 C ATOM 420 CD LYS A 28 -6.478 5.685 6.130 1.00 1.40 C ATOM 421 CE LYS A 28 -6.092 5.951 7.576 1.00 1.99 C ATOM 422 NZ LYS A 28 -4.790 6.659 7.687 1.00 2.26 N ATOM 0 H LYS A 28 -6.751 4.265 3.791 1.00 0.39 H new ATOM 0 HA LYS A 28 -8.846 5.847 4.588 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -6.157 6.276 3.356 1.00 0.52 H new ATOM 0 HB3 LYS A 28 -7.239 7.654 3.385 1.00 0.52 H new ATOM 0 HG2 LYS A 28 -5.706 7.537 5.364 1.00 0.73 H new ATOM 0 HG3 LYS A 28 -7.404 7.593 5.794 1.00 0.73 H new ATOM 0 HD2 LYS A 28 -7.412 5.124 6.103 1.00 1.40 H new ATOM 0 HD3 LYS A 28 -5.717 5.061 5.662 1.00 1.40 H new ATOM 0 HE2 LYS A 28 -6.870 6.546 8.054 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -6.037 5.006 8.116 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -4.476 6.655 8.679 1.00 2.26 H new ATOM 0 HZ2 LYS A 28 -4.081 6.177 7.098 1.00 2.26 H new ATOM 0 HZ3 LYS A 28 -4.900 7.641 7.363 1.00 2.26 H new ATOM 436 N GLU A 29 -8.497 6.148 1.307 1.00 0.51 N ATOM 437 CA GLU A 29 -9.224 6.555 0.108 1.00 0.72 C ATOM 438 C GLU A 29 -10.522 5.761 -0.029 1.00 0.83 C ATOM 439 O GLU A 29 -11.610 6.353 -0.033 1.00 1.02 O ATOM 440 CB GLU A 29 -8.366 6.396 -1.163 1.00 0.85 C ATOM 441 CG GLU A 29 -7.647 5.060 -1.264 1.00 1.25 C ATOM 442 CD GLU A 29 -7.175 4.724 -2.662 1.00 1.49 C ATOM 443 OE1 GLU A 29 -6.174 5.319 -3.111 1.00 2.07 O ATOM 444 OE2 GLU A 29 -7.800 3.876 -3.323 1.00 1.60 O ATOM 0 H GLU A 29 -7.537 5.847 1.141 1.00 0.51 H new ATOM 0 HA GLU A 29 -9.464 7.613 0.217 1.00 0.72 H new ATOM 0 HB2 GLU A 29 -9.005 6.520 -2.037 1.00 0.85 H new ATOM 0 HB3 GLU A 29 -7.627 7.197 -1.192 1.00 0.85 H new ATOM 0 HG2 GLU A 29 -6.788 5.069 -0.593 1.00 1.25 H new ATOM 0 HG3 GLU A 29 -8.315 4.272 -0.917 1.00 1.25 H new ATOM 451 N ARG A 30 -10.394 4.423 -0.059 1.00 0.75 N ATOM 452 CA ARG A 30 -11.524 3.526 -0.316 1.00 0.92 C ATOM 453 C ARG A 30 -12.702 3.824 0.590 1.00 1.01 C ATOM 454 O ARG A 30 -13.816 4.027 0.113 1.00 1.17 O ATOM 455 CB ARG A 30 -11.129 2.057 -0.118 1.00 0.95 C ATOM 456 CG ARG A 30 -10.159 1.498 -1.148 1.00 1.25 C ATOM 457 CD ARG A 30 -10.677 1.655 -2.566 1.00 1.86 C ATOM 458 NE ARG A 30 -10.265 2.928 -3.153 1.00 2.39 N ATOM 459 CZ ARG A 30 -11.074 3.764 -3.790 1.00 2.99 C ATOM 460 NH1 ARG A 30 -12.341 3.445 -4.011 1.00 3.23 N ATOM 461 NH2 ARG A 30 -10.590 4.913 -4.237 1.00 3.68 N ATOM 0 H ARG A 30 -9.509 3.940 0.094 1.00 0.75 H new ATOM 0 HA ARG A 30 -11.813 3.697 -1.353 1.00 0.92 H new ATOM 0 HB2 ARG A 30 -10.685 1.948 0.871 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -12.034 1.450 -0.129 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -9.199 2.007 -1.055 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -9.981 0.442 -0.942 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -10.308 0.834 -3.181 1.00 1.86 H new ATOM 0 HD3 ARG A 30 -11.765 1.589 -2.566 1.00 1.86 H new ATOM 0 HE ARG A 30 -9.284 3.193 -3.067 1.00 2.39 H new ATOM 0 HH11 ARG A 30 -12.704 2.548 -3.690 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -12.953 4.097 -4.502 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -9.608 5.144 -4.089 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -11.200 5.566 -4.729 1.00 3.68 H new ATOM 475 N TYR A 31 -12.440 3.869 1.890 1.00 0.98 N ATOM 476 CA TYR A 31 -13.503 4.009 2.868 1.00 1.16 C ATOM 477 C TYR A 31 -14.303 5.283 2.663 1.00 1.45 C ATOM 478 O TYR A 31 -15.533 5.219 2.563 1.00 1.82 O ATOM 479 CB TYR A 31 -12.958 3.917 4.288 1.00 1.06 C ATOM 480 CG TYR A 31 -12.881 2.486 4.749 1.00 0.98 C ATOM 481 CD1 TYR A 31 -14.044 1.757 4.955 1.00 1.52 C ATOM 482 CD2 TYR A 31 -11.666 1.855 4.952 1.00 0.84 C ATOM 483 CE1 TYR A 31 -13.998 0.441 5.350 1.00 1.59 C ATOM 484 CE2 TYR A 31 -11.612 0.534 5.351 1.00 0.92 C ATOM 485 CZ TYR A 31 -12.780 -0.170 5.547 1.00 1.15 C ATOM 486 OH TYR A 31 -12.731 -1.488 5.941 1.00 1.31 O ATOM 0 H TYR A 31 -11.502 3.811 2.287 1.00 0.98 H new ATOM 0 HA TYR A 31 -14.190 3.176 2.718 1.00 1.16 H new ATOM 0 HB2 TYR A 31 -11.967 4.369 4.330 1.00 1.06 H new ATOM 0 HB3 TYR A 31 -13.597 4.486 4.963 1.00 1.06 H new ATOM 0 HD1 TYR A 31 -15.002 2.232 4.802 1.00 1.52 H new ATOM 0 HD2 TYR A 31 -10.748 2.403 4.796 1.00 0.84 H new ATOM 0 HE1 TYR A 31 -14.913 -0.111 5.505 1.00 1.59 H new ATOM 0 HE2 TYR A 31 -10.657 0.054 5.509 1.00 0.92 H new ATOM 0 HH TYR A 31 -11.796 -1.767 6.034 1.00 1.31 H new ATOM 496 N ASN A 32 -13.634 6.435 2.578 1.00 1.44 N ATOM 497 CA ASN A 32 -14.367 7.688 2.374 1.00 1.86 C ATOM 498 C ASN A 32 -13.452 8.896 2.295 1.00 1.63 C ATOM 499 O ASN A 32 -13.915 10.030 2.404 1.00 2.11 O ATOM 500 CB ASN A 32 -15.378 7.917 3.513 1.00 2.65 C ATOM 501 CG ASN A 32 -14.722 8.281 4.840 1.00 3.48 C ATOM 502 OD1 ASN A 32 -14.509 9.459 5.142 1.00 3.97 O ATOM 503 ND2 ASN A 32 -14.411 7.279 5.649 1.00 4.04 N ATOM 0 H ASN A 32 -12.620 6.528 2.644 1.00 1.44 H new ATOM 0 HA ASN A 32 -14.883 7.584 1.419 1.00 1.86 H new ATOM 0 HB2 ASN A 32 -16.064 8.713 3.225 1.00 2.65 H new ATOM 0 HB3 ASN A 32 -15.975 7.015 3.646 1.00 2.65 H new ATOM 0 HD21 ASN A 32 -13.981 7.469 6.554 1.00 4.04 H new ATOM 0 HD22 ASN A 32 -14.601 6.318 5.367 1.00 4.04 H new ATOM 510 N MET A 33 -12.171 8.690 2.070 1.00 1.33 N ATOM 511 CA MET A 33 -11.243 9.798 2.238 1.00 1.71 C ATOM 512 C MET A 33 -10.651 10.243 0.919 1.00 1.41 C ATOM 513 O MET A 33 -10.459 9.440 0.006 1.00 1.51 O ATOM 514 CB MET A 33 -10.138 9.442 3.237 1.00 2.55 C ATOM 515 CG MET A 33 -10.671 9.099 4.619 1.00 3.32 C ATOM 516 SD MET A 33 -9.365 8.889 5.842 1.00 4.25 S ATOM 517 CE MET A 33 -10.328 8.428 7.278 1.00 5.24 C ATOM 0 H MET A 33 -11.756 7.804 1.781 1.00 1.33 H new ATOM 0 HA MET A 33 -11.812 10.636 2.640 1.00 1.71 H new ATOM 0 HB2 MET A 33 -9.569 8.595 2.853 1.00 2.55 H new ATOM 0 HB3 MET A 33 -9.446 10.281 3.319 1.00 2.55 H new ATOM 0 HG2 MET A 33 -11.347 9.888 4.948 1.00 3.32 H new ATOM 0 HG3 MET A 33 -11.257 8.182 4.560 1.00 3.32 H new ATOM 0 HE1 MET A 33 -9.662 8.262 8.125 1.00 5.24 H new ATOM 0 HE2 MET A 33 -11.028 9.228 7.518 1.00 5.24 H new ATOM 0 HE3 MET A 33 -10.881 7.513 7.067 1.00 5.24 H new ATOM 527 N PRO A 34 -10.370 11.551 0.799 1.00 1.34 N ATOM 528 CA PRO A 34 -9.694 12.124 -0.363 1.00 1.43 C ATOM 529 C PRO A 34 -8.197 11.827 -0.330 1.00 1.29 C ATOM 530 O PRO A 34 -7.414 12.425 -1.063 1.00 1.91 O ATOM 531 CB PRO A 34 -9.946 13.636 -0.231 1.00 1.79 C ATOM 532 CG PRO A 34 -10.899 13.796 0.910 1.00 1.69 C ATOM 533 CD PRO A 34 -10.712 12.589 1.779 1.00 1.49 C ATOM 0 HA PRO A 34 -10.063 11.712 -1.302 1.00 1.43 H new ATOM 0 HB2 PRO A 34 -9.016 14.172 -0.041 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -10.366 14.043 -1.151 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -10.693 14.711 1.465 1.00 1.69 H new ATOM 0 HG3 PRO A 34 -11.927 13.864 0.553 1.00 1.69 H new ATOM 0 HD2 PRO A 34 -9.918 12.734 2.512 1.00 1.49 H new ATOM 0 HD3 PRO A 34 -11.617 12.343 2.334 1.00 1.49 H new ATOM 541 N VAL A 35 -7.824 10.907 0.554 1.00 0.78 N ATOM 542 CA VAL A 35 -6.453 10.454 0.703 1.00 0.60 C ATOM 543 C VAL A 35 -5.900 9.958 -0.626 1.00 0.73 C ATOM 544 O VAL A 35 -6.365 8.963 -1.183 1.00 1.16 O ATOM 545 CB VAL A 35 -6.376 9.363 1.801 1.00 0.70 C ATOM 546 CG1 VAL A 35 -5.112 8.528 1.698 1.00 1.25 C ATOM 547 CG2 VAL A 35 -6.464 10.014 3.173 1.00 1.38 C ATOM 0 H VAL A 35 -8.476 10.452 1.193 1.00 0.78 H new ATOM 0 HA VAL A 35 -5.831 11.293 1.015 1.00 0.60 H new ATOM 0 HB VAL A 35 -7.218 8.687 1.655 1.00 0.70 H new ATOM 0 HG11 VAL A 35 -5.106 7.778 2.489 1.00 1.25 H new ATOM 0 HG12 VAL A 35 -5.082 8.032 0.728 1.00 1.25 H new ATOM 0 HG13 VAL A 35 -4.240 9.173 1.803 1.00 1.25 H new ATOM 0 HG21 VAL A 35 -6.410 9.246 3.944 1.00 1.38 H new ATOM 0 HG22 VAL A 35 -5.637 10.713 3.298 1.00 1.38 H new ATOM 0 HG23 VAL A 35 -7.409 10.551 3.261 1.00 1.38 H new ATOM 557 N ILE A 36 -4.932 10.698 -1.147 1.00 0.73 N ATOM 558 CA ILE A 36 -4.366 10.417 -2.452 1.00 0.96 C ATOM 559 C ILE A 36 -3.168 9.487 -2.331 1.00 0.82 C ATOM 560 O ILE A 36 -2.068 9.924 -1.981 1.00 0.79 O ATOM 561 CB ILE A 36 -3.935 11.718 -3.173 1.00 1.32 C ATOM 562 CG1 ILE A 36 -5.131 12.644 -3.379 1.00 1.56 C ATOM 563 CG2 ILE A 36 -3.275 11.418 -4.512 1.00 1.57 C ATOM 564 CD1 ILE A 36 -6.237 12.039 -4.214 1.00 2.20 C ATOM 0 H ILE A 36 -4.521 11.505 -0.678 1.00 0.73 H new ATOM 0 HA ILE A 36 -5.142 9.931 -3.043 1.00 0.96 H new ATOM 0 HB ILE A 36 -3.205 12.218 -2.536 1.00 1.32 H new ATOM 0 HG12 ILE A 36 -5.535 12.922 -2.405 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -4.789 13.562 -3.857 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -2.985 12.353 -4.992 1.00 1.57 H new ATOM 0 HG22 ILE A 36 -2.390 10.802 -4.352 1.00 1.57 H new ATOM 0 HG23 ILE A 36 -3.977 10.884 -5.152 1.00 1.57 H new ATOM 0 HD11 ILE A 36 -7.051 12.757 -4.315 1.00 2.20 H new ATOM 0 HD12 ILE A 36 -5.851 11.787 -5.202 1.00 2.20 H new ATOM 0 HD13 ILE A 36 -6.608 11.137 -3.728 1.00 2.20 H new ATOM 576 N ALA A 37 -3.404 8.198 -2.553 1.00 0.82 N ATOM 577 CA ALA A 37 -2.332 7.208 -2.637 1.00 0.81 C ATOM 578 C ALA A 37 -1.128 7.724 -3.427 1.00 0.90 C ATOM 579 O ALA A 37 0.004 7.668 -2.942 1.00 0.79 O ATOM 580 CB ALA A 37 -2.863 5.934 -3.274 1.00 1.04 C ATOM 0 H ALA A 37 -4.339 7.810 -2.679 1.00 0.82 H new ATOM 0 HA ALA A 37 -1.990 7.004 -1.622 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -2.062 5.197 -3.336 1.00 1.04 H new ATOM 0 HB2 ALA A 37 -3.677 5.536 -2.668 1.00 1.04 H new ATOM 0 HB3 ALA A 37 -3.231 6.154 -4.276 1.00 1.04 H new ATOM 586 N GLU A 38 -1.380 8.244 -4.625 1.00 1.18 N ATOM 587 CA GLU A 38 -0.310 8.756 -5.483 1.00 1.35 C ATOM 588 C GLU A 38 0.558 9.783 -4.769 1.00 1.26 C ATOM 589 O GLU A 38 1.775 9.799 -4.939 1.00 1.29 O ATOM 590 CB GLU A 38 -0.877 9.375 -6.760 1.00 1.71 C ATOM 591 CG GLU A 38 -1.343 8.359 -7.785 1.00 2.03 C ATOM 592 CD GLU A 38 -1.625 9.002 -9.122 1.00 2.46 C ATOM 593 OE1 GLU A 38 -0.675 9.194 -9.906 1.00 2.71 O ATOM 594 OE2 GLU A 38 -2.803 9.305 -9.405 1.00 2.74 O ATOM 0 H GLU A 38 -2.315 8.323 -5.026 1.00 1.18 H new ATOM 0 HA GLU A 38 0.314 7.900 -5.740 1.00 1.35 H new ATOM 0 HB2 GLU A 38 -1.715 10.021 -6.497 1.00 1.71 H new ATOM 0 HB3 GLU A 38 -0.115 10.009 -7.213 1.00 1.71 H new ATOM 0 HG2 GLU A 38 -0.582 7.588 -7.905 1.00 2.03 H new ATOM 0 HG3 GLU A 38 -2.244 7.863 -7.423 1.00 2.03 H new ATOM 601 N ALA A 39 -0.054 10.619 -3.947 1.00 1.23 N ATOM 602 CA ALA A 39 0.671 11.699 -3.295 1.00 1.29 C ATOM 603 C ALA A 39 1.644 11.146 -2.264 1.00 1.09 C ATOM 604 O ALA A 39 2.768 11.634 -2.138 1.00 1.19 O ATOM 605 CB ALA A 39 -0.289 12.686 -2.655 1.00 1.45 C ATOM 0 H ALA A 39 -1.046 10.572 -3.715 1.00 1.23 H new ATOM 0 HA ALA A 39 1.244 12.231 -4.055 1.00 1.29 H new ATOM 0 HB1 ALA A 39 0.277 13.484 -2.174 1.00 1.45 H new ATOM 0 HB2 ALA A 39 -0.937 13.112 -3.421 1.00 1.45 H new ATOM 0 HB3 ALA A 39 -0.896 12.172 -1.910 1.00 1.45 H new ATOM 611 N VAL A 40 1.212 10.122 -1.535 1.00 0.85 N ATOM 612 CA VAL A 40 2.088 9.434 -0.598 1.00 0.71 C ATOM 613 C VAL A 40 3.199 8.702 -1.347 1.00 0.63 C ATOM 614 O VAL A 40 4.343 8.642 -0.889 1.00 0.65 O ATOM 615 CB VAL A 40 1.291 8.465 0.294 1.00 0.58 C ATOM 616 CG1 VAL A 40 2.213 7.577 1.119 1.00 1.14 C ATOM 617 CG2 VAL A 40 0.377 9.268 1.206 1.00 0.98 C ATOM 0 H VAL A 40 0.262 9.752 -1.576 1.00 0.85 H new ATOM 0 HA VAL A 40 2.547 10.179 0.052 1.00 0.71 H new ATOM 0 HB VAL A 40 0.697 7.812 -0.345 1.00 0.58 H new ATOM 0 HG11 VAL A 40 1.616 6.906 1.736 1.00 1.14 H new ATOM 0 HG12 VAL A 40 2.845 6.990 0.453 1.00 1.14 H new ATOM 0 HG13 VAL A 40 2.839 8.198 1.759 1.00 1.14 H new ATOM 0 HG21 VAL A 40 -0.191 8.589 1.841 1.00 0.98 H new ATOM 0 HG22 VAL A 40 0.977 9.932 1.829 1.00 0.98 H new ATOM 0 HG23 VAL A 40 -0.310 9.860 0.602 1.00 0.98 H new ATOM 627 N GLU A 41 2.853 8.182 -2.523 1.00 0.67 N ATOM 628 CA GLU A 41 3.812 7.514 -3.399 1.00 0.70 C ATOM 629 C GLU A 41 4.982 8.437 -3.737 1.00 0.78 C ATOM 630 O GLU A 41 6.143 8.035 -3.656 1.00 0.72 O ATOM 631 CB GLU A 41 3.124 7.074 -4.690 1.00 0.88 C ATOM 632 CG GLU A 41 4.062 6.447 -5.707 1.00 1.01 C ATOM 633 CD GLU A 41 3.481 6.466 -7.101 1.00 1.29 C ATOM 634 OE1 GLU A 41 3.555 7.526 -7.755 1.00 1.75 O ATOM 635 OE2 GLU A 41 2.937 5.435 -7.541 1.00 1.41 O ATOM 0 H GLU A 41 1.903 8.212 -2.894 1.00 0.67 H new ATOM 0 HA GLU A 41 4.197 6.641 -2.872 1.00 0.70 H new ATOM 0 HB2 GLU A 41 2.339 6.358 -4.446 1.00 0.88 H new ATOM 0 HB3 GLU A 41 2.638 7.938 -5.143 1.00 0.88 H new ATOM 0 HG2 GLU A 41 5.011 6.983 -5.703 1.00 1.01 H new ATOM 0 HG3 GLU A 41 4.275 5.418 -5.417 1.00 1.01 H new ATOM 642 N ARG A 42 4.670 9.677 -4.121 1.00 1.04 N ATOM 643 CA ARG A 42 5.690 10.662 -4.496 1.00 1.20 C ATOM 644 C ARG A 42 6.787 10.813 -3.440 1.00 1.08 C ATOM 645 O ARG A 42 7.942 11.083 -3.771 1.00 1.12 O ATOM 646 CB ARG A 42 5.056 12.037 -4.747 1.00 1.56 C ATOM 647 CG ARG A 42 4.618 12.283 -6.183 1.00 1.84 C ATOM 648 CD ARG A 42 3.511 11.338 -6.614 1.00 1.95 C ATOM 649 NE ARG A 42 2.919 11.731 -7.894 1.00 1.93 N ATOM 650 CZ ARG A 42 2.146 10.942 -8.645 1.00 2.25 C ATOM 651 NH1 ARG A 42 1.999 9.656 -8.349 1.00 2.86 N ATOM 652 NH2 ARG A 42 1.561 11.433 -9.726 1.00 2.43 N ATOM 0 H ARG A 42 3.713 10.025 -4.181 1.00 1.04 H new ATOM 0 HA ARG A 42 6.148 10.284 -5.410 1.00 1.20 H new ATOM 0 HB2 ARG A 42 4.191 12.148 -4.094 1.00 1.56 H new ATOM 0 HB3 ARG A 42 5.771 12.809 -4.462 1.00 1.56 H new ATOM 0 HG2 ARG A 42 4.275 13.313 -6.285 1.00 1.84 H new ATOM 0 HG3 ARG A 42 5.474 12.165 -6.848 1.00 1.84 H new ATOM 0 HD2 ARG A 42 3.909 10.327 -6.695 1.00 1.95 H new ATOM 0 HD3 ARG A 42 2.736 11.315 -5.848 1.00 1.95 H new ATOM 0 HE ARG A 42 3.110 12.673 -8.236 1.00 1.93 H new ATOM 0 HH11 ARG A 42 2.479 9.261 -7.541 1.00 2.86 H new ATOM 0 HH12 ARG A 42 1.406 9.063 -8.930 1.00 2.86 H new ATOM 0 HH21 ARG A 42 1.701 12.410 -9.983 1.00 2.43 H new ATOM 0 HH22 ARG A 42 0.970 10.834 -10.303 1.00 2.43 H new ATOM 666 N GLU A 43 6.427 10.634 -2.177 1.00 1.02 N ATOM 667 CA GLU A 43 7.355 10.899 -1.076 1.00 1.15 C ATOM 668 C GLU A 43 8.209 9.689 -0.711 1.00 1.03 C ATOM 669 O GLU A 43 9.067 9.780 0.169 1.00 1.43 O ATOM 670 CB GLU A 43 6.611 11.377 0.171 1.00 1.38 C ATOM 671 CG GLU A 43 5.912 12.711 0.003 1.00 1.70 C ATOM 672 CD GLU A 43 5.552 13.339 1.332 1.00 2.14 C ATOM 673 OE1 GLU A 43 4.487 12.987 1.888 1.00 2.63 O ATOM 674 OE2 GLU A 43 6.319 14.192 1.822 1.00 2.40 O ATOM 0 H GLU A 43 5.505 10.308 -1.886 1.00 1.02 H new ATOM 0 HA GLU A 43 8.020 11.684 -1.436 1.00 1.15 H new ATOM 0 HB2 GLU A 43 5.873 10.625 0.451 1.00 1.38 H new ATOM 0 HB3 GLU A 43 7.319 11.452 0.997 1.00 1.38 H new ATOM 0 HG2 GLU A 43 6.557 13.390 -0.555 1.00 1.70 H new ATOM 0 HG3 GLU A 43 5.007 12.573 -0.589 1.00 1.70 H new ATOM 681 N GLN A 44 8.006 8.565 -1.378 1.00 0.74 N ATOM 682 CA GLN A 44 8.727 7.357 -1.007 1.00 0.80 C ATOM 683 C GLN A 44 9.377 6.692 -2.221 1.00 0.65 C ATOM 684 O GLN A 44 9.048 7.021 -3.362 1.00 0.70 O ATOM 685 CB GLN A 44 7.798 6.403 -0.258 1.00 0.97 C ATOM 686 CG GLN A 44 6.569 5.976 -1.031 1.00 1.65 C ATOM 687 CD GLN A 44 5.580 5.261 -0.140 1.00 2.74 C ATOM 688 OE1 GLN A 44 4.865 4.374 -0.576 1.00 3.44 O ATOM 689 NE2 GLN A 44 5.527 5.658 1.122 1.00 3.29 N ATOM 0 H GLN A 44 7.363 8.462 -2.163 1.00 0.74 H new ATOM 0 HA GLN A 44 9.541 7.632 -0.337 1.00 0.80 H new ATOM 0 HB2 GLN A 44 8.362 5.513 0.020 1.00 0.97 H new ATOM 0 HB3 GLN A 44 7.479 6.881 0.668 1.00 0.97 H new ATOM 0 HG2 GLN A 44 6.095 6.851 -1.476 1.00 1.65 H new ATOM 0 HG3 GLN A 44 6.862 5.321 -1.851 1.00 1.65 H new ATOM 0 HE21 GLN A 44 6.142 6.403 1.448 1.00 3.29 H new ATOM 0 HE22 GLN A 44 4.871 5.218 1.768 1.00 3.29 H new ATOM 698 N PRO A 45 10.341 5.778 -1.976 1.00 0.69 N ATOM 699 CA PRO A 45 11.167 5.149 -3.017 1.00 0.75 C ATOM 700 C PRO A 45 10.396 4.658 -4.240 1.00 0.63 C ATOM 701 O PRO A 45 9.498 3.815 -4.141 1.00 0.61 O ATOM 702 CB PRO A 45 11.828 3.958 -2.300 1.00 0.96 C ATOM 703 CG PRO A 45 11.197 3.894 -0.949 1.00 1.08 C ATOM 704 CD PRO A 45 10.728 5.284 -0.650 1.00 0.87 C ATOM 0 HA PRO A 45 11.865 5.880 -3.425 1.00 0.75 H new ATOM 0 HB2 PRO A 45 11.666 3.032 -2.851 1.00 0.96 H new ATOM 0 HB3 PRO A 45 12.906 4.098 -2.222 1.00 0.96 H new ATOM 0 HG2 PRO A 45 10.365 3.190 -0.939 1.00 1.08 H new ATOM 0 HG3 PRO A 45 11.911 3.553 -0.200 1.00 1.08 H new ATOM 0 HD2 PRO A 45 9.889 5.289 0.046 1.00 0.87 H new ATOM 0 HD3 PRO A 45 11.516 5.891 -0.204 1.00 0.87 H new ATOM 712 N GLU A 46 10.793 5.185 -5.395 1.00 0.63 N ATOM 713 CA GLU A 46 10.323 4.719 -6.698 1.00 0.62 C ATOM 714 C GLU A 46 10.609 3.231 -6.858 1.00 0.52 C ATOM 715 O GLU A 46 9.966 2.539 -7.650 1.00 0.54 O ATOM 716 CB GLU A 46 11.040 5.501 -7.800 1.00 0.73 C ATOM 717 CG GLU A 46 10.743 4.992 -9.194 1.00 0.80 C ATOM 718 CD GLU A 46 9.504 5.610 -9.805 1.00 1.16 C ATOM 719 OE1 GLU A 46 8.810 6.380 -9.112 1.00 1.64 O ATOM 720 OE2 GLU A 46 9.223 5.332 -10.993 1.00 1.48 O ATOM 0 H GLU A 46 11.458 5.956 -5.454 1.00 0.63 H new ATOM 0 HA GLU A 46 9.247 4.880 -6.771 1.00 0.62 H new ATOM 0 HB2 GLU A 46 10.752 6.550 -7.736 1.00 0.73 H new ATOM 0 HB3 GLU A 46 12.115 5.455 -7.626 1.00 0.73 H new ATOM 0 HG2 GLU A 46 11.598 5.197 -9.838 1.00 0.80 H new ATOM 0 HG3 GLU A 46 10.622 3.909 -9.160 1.00 0.80 H new ATOM 727 N HIS A 47 11.591 2.748 -6.108 1.00 0.48 N ATOM 728 CA HIS A 47 11.948 1.338 -6.120 1.00 0.47 C ATOM 729 C HIS A 47 10.717 0.470 -5.828 1.00 0.35 C ATOM 730 O HIS A 47 10.589 -0.638 -6.345 1.00 0.43 O ATOM 731 CB HIS A 47 13.057 1.072 -5.089 1.00 0.56 C ATOM 732 CG HIS A 47 13.789 -0.227 -5.273 1.00 0.71 C ATOM 733 ND1 HIS A 47 15.164 -0.308 -5.324 1.00 1.18 N ATOM 734 CD2 HIS A 47 13.338 -1.498 -5.392 1.00 0.71 C ATOM 735 CE1 HIS A 47 15.524 -1.571 -5.468 1.00 1.22 C ATOM 736 NE2 HIS A 47 14.434 -2.314 -5.512 1.00 0.95 N ATOM 0 H HIS A 47 12.157 3.318 -5.480 1.00 0.48 H new ATOM 0 HA HIS A 47 12.320 1.075 -7.110 1.00 0.47 H new ATOM 0 HB2 HIS A 47 13.778 1.888 -5.133 1.00 0.56 H new ATOM 0 HB3 HIS A 47 12.618 1.087 -4.092 1.00 0.56 H new ATOM 0 HD2 HIS A 47 12.305 -1.812 -5.392 1.00 0.71 H new ATOM 0 HE1 HIS A 47 16.539 -1.934 -5.538 1.00 1.22 H new ATOM 0 HE2 HIS A 47 14.411 -3.328 -5.618 1.00 0.95 H new ATOM 745 N LEU A 48 9.803 0.985 -5.008 1.00 0.25 N ATOM 746 CA LEU A 48 8.550 0.290 -4.736 1.00 0.21 C ATOM 747 C LEU A 48 7.380 0.986 -5.422 1.00 0.27 C ATOM 748 O LEU A 48 6.297 1.022 -4.868 1.00 0.31 O ATOM 749 CB LEU A 48 8.224 0.233 -3.233 1.00 0.26 C ATOM 750 CG LEU A 48 9.062 -0.695 -2.351 1.00 0.27 C ATOM 751 CD1 LEU A 48 9.318 -2.011 -3.065 1.00 0.28 C ATOM 752 CD2 LEU A 48 10.352 -0.008 -1.973 1.00 0.26 C ATOM 0 H LEU A 48 9.907 1.876 -4.523 1.00 0.25 H new ATOM 0 HA LEU A 48 8.686 -0.721 -5.120 1.00 0.21 H new ATOM 0 HB2 LEU A 48 8.313 1.243 -2.834 1.00 0.26 H new ATOM 0 HB3 LEU A 48 7.179 -0.061 -3.129 1.00 0.26 H new ATOM 0 HG LEU A 48 8.515 -0.920 -1.435 1.00 0.27 H new ATOM 0 HD11 LEU A 48 9.915 -2.661 -2.426 1.00 0.28 H new ATOM 0 HD12 LEU A 48 8.367 -2.495 -3.288 1.00 0.28 H new ATOM 0 HD13 LEU A 48 9.856 -1.822 -3.994 1.00 0.28 H new ATOM 0 HD21 LEU A 48 10.947 -0.671 -1.345 1.00 0.26 H new ATOM 0 HD22 LEU A 48 10.912 0.236 -2.876 1.00 0.26 H new ATOM 0 HD23 LEU A 48 10.130 0.908 -1.425 1.00 0.26 H new ATOM 764 N ARG A 49 7.577 1.542 -6.609 1.00 0.31 N ATOM 765 CA ARG A 49 6.471 2.206 -7.300 1.00 0.41 C ATOM 766 C ARG A 49 5.413 1.181 -7.718 1.00 0.41 C ATOM 767 O ARG A 49 4.241 1.287 -7.353 1.00 0.43 O ATOM 768 CB ARG A 49 6.958 2.962 -8.532 1.00 0.54 C ATOM 769 CG ARG A 49 5.869 3.798 -9.178 1.00 1.23 C ATOM 770 CD ARG A 49 6.361 4.463 -10.443 1.00 1.31 C ATOM 771 NE ARG A 49 5.406 5.435 -10.956 1.00 1.89 N ATOM 772 CZ ARG A 49 5.742 6.442 -11.754 1.00 2.35 C ATOM 773 NH1 ARG A 49 7.012 6.624 -12.090 1.00 2.52 N ATOM 774 NH2 ARG A 49 4.812 7.283 -12.190 1.00 3.17 N ATOM 0 H ARG A 49 8.467 1.550 -7.107 1.00 0.31 H new ATOM 0 HA ARG A 49 6.032 2.922 -6.605 1.00 0.41 H new ATOM 0 HB2 ARG A 49 7.788 3.610 -8.250 1.00 0.54 H new ATOM 0 HB3 ARG A 49 7.343 2.249 -9.261 1.00 0.54 H new ATOM 0 HG2 ARG A 49 5.011 3.166 -9.407 1.00 1.23 H new ATOM 0 HG3 ARG A 49 5.526 4.558 -8.475 1.00 1.23 H new ATOM 0 HD2 ARG A 49 7.312 4.958 -10.246 1.00 1.31 H new ATOM 0 HD3 ARG A 49 6.549 3.704 -11.202 1.00 1.31 H new ATOM 0 HE ARG A 49 4.427 5.337 -10.688 1.00 1.89 H new ATOM 0 HH11 ARG A 49 7.729 5.991 -11.736 1.00 2.52 H new ATOM 0 HH12 ARG A 49 7.272 7.397 -12.703 1.00 2.52 H new ATOM 0 HH21 ARG A 49 3.839 7.156 -11.912 1.00 3.17 H new ATOM 0 HH22 ARG A 49 5.071 8.056 -12.803 1.00 3.17 H new ATOM 788 N SER A 50 5.847 0.192 -8.493 1.00 0.42 N ATOM 789 CA SER A 50 4.984 -0.918 -8.890 1.00 0.44 C ATOM 790 C SER A 50 4.434 -1.625 -7.655 1.00 0.37 C ATOM 791 O SER A 50 3.280 -2.032 -7.619 1.00 0.36 O ATOM 792 CB SER A 50 5.760 -1.911 -9.764 1.00 0.48 C ATOM 793 OG SER A 50 4.950 -3.010 -10.151 1.00 1.37 O ATOM 0 H SER A 50 6.797 0.136 -8.861 1.00 0.42 H new ATOM 0 HA SER A 50 4.150 -0.520 -9.469 1.00 0.44 H new ATOM 0 HB2 SER A 50 6.131 -1.401 -10.653 1.00 0.48 H new ATOM 0 HB3 SER A 50 6.630 -2.274 -9.218 1.00 0.48 H new ATOM 0 HG SER A 50 4.858 -3.630 -9.397 1.00 1.37 H new ATOM 799 N TRP A 51 5.274 -1.743 -6.648 1.00 0.33 N ATOM 800 CA TRP A 51 4.908 -2.367 -5.385 1.00 0.28 C ATOM 801 C TRP A 51 3.882 -1.528 -4.633 1.00 0.29 C ATOM 802 O TRP A 51 2.941 -2.076 -4.071 1.00 0.30 O ATOM 803 CB TRP A 51 6.197 -2.577 -4.581 1.00 0.25 C ATOM 804 CG TRP A 51 6.069 -2.750 -3.108 1.00 0.23 C ATOM 805 CD1 TRP A 51 5.838 -1.823 -2.121 1.00 0.23 C ATOM 806 CD2 TRP A 51 6.306 -3.965 -2.456 1.00 0.23 C ATOM 807 NE1 TRP A 51 5.879 -2.435 -0.904 1.00 0.25 N ATOM 808 CE2 TRP A 51 6.168 -3.751 -1.087 1.00 0.24 C ATOM 809 CE3 TRP A 51 6.603 -5.223 -2.924 1.00 0.25 C ATOM 810 CZ2 TRP A 51 6.340 -4.757 -0.169 1.00 0.27 C ATOM 811 CZ3 TRP A 51 6.771 -6.228 -2.030 1.00 0.27 C ATOM 812 CH2 TRP A 51 6.641 -6.002 -0.650 1.00 0.28 C ATOM 0 H TRP A 51 6.237 -1.408 -6.679 1.00 0.33 H new ATOM 0 HA TRP A 51 4.429 -3.331 -5.557 1.00 0.28 H new ATOM 0 HB2 TRP A 51 6.703 -3.456 -4.980 1.00 0.25 H new ATOM 0 HB3 TRP A 51 6.850 -1.724 -4.764 1.00 0.25 H new ATOM 0 HD1 TRP A 51 5.653 -0.772 -2.284 1.00 0.23 H new ATOM 0 HE1 TRP A 51 5.719 -1.981 -0.005 1.00 0.25 H new ATOM 0 HE3 TRP A 51 6.701 -5.407 -3.984 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 6.242 -4.573 0.891 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 7.009 -7.220 -2.385 1.00 0.27 H new ATOM 0 HH2 TRP A 51 6.780 -6.821 0.040 1.00 0.28 H new ATOM 823 N PHE A 52 4.063 -0.215 -4.613 1.00 0.32 N ATOM 824 CA PHE A 52 3.048 0.675 -4.074 1.00 0.34 C ATOM 825 C PHE A 52 1.727 0.389 -4.759 1.00 0.35 C ATOM 826 O PHE A 52 0.710 0.184 -4.103 1.00 0.35 O ATOM 827 CB PHE A 52 3.433 2.143 -4.270 1.00 0.35 C ATOM 828 CG PHE A 52 2.553 3.089 -3.507 1.00 0.37 C ATOM 829 CD1 PHE A 52 2.715 3.247 -2.144 1.00 0.38 C ATOM 830 CD2 PHE A 52 1.566 3.815 -4.147 1.00 0.44 C ATOM 831 CE1 PHE A 52 1.914 4.112 -1.428 1.00 0.41 C ATOM 832 CE2 PHE A 52 0.760 4.682 -3.438 1.00 0.47 C ATOM 833 CZ PHE A 52 0.934 4.830 -2.075 1.00 0.44 C ATOM 0 H PHE A 52 4.899 0.254 -4.962 1.00 0.32 H new ATOM 0 HA PHE A 52 2.960 0.497 -3.002 1.00 0.34 H new ATOM 0 HB2 PHE A 52 4.467 2.286 -3.957 1.00 0.35 H new ATOM 0 HB3 PHE A 52 3.384 2.387 -5.331 1.00 0.35 H new ATOM 0 HD1 PHE A 52 3.481 2.684 -1.631 1.00 0.38 H new ATOM 0 HD2 PHE A 52 1.424 3.703 -5.212 1.00 0.44 H new ATOM 0 HE1 PHE A 52 2.055 4.226 -0.363 1.00 0.41 H new ATOM 0 HE2 PHE A 52 -0.007 5.245 -3.948 1.00 0.47 H new ATOM 0 HZ PHE A 52 0.303 5.507 -1.519 1.00 0.44 H new ATOM 843 N ARG A 53 1.765 0.350 -6.087 1.00 0.38 N ATOM 844 CA ARG A 53 0.612 -0.042 -6.881 1.00 0.40 C ATOM 845 C ARG A 53 0.037 -1.363 -6.417 1.00 0.34 C ATOM 846 O ARG A 53 -1.133 -1.444 -6.074 1.00 0.31 O ATOM 847 CB ARG A 53 0.991 -0.194 -8.348 1.00 0.46 C ATOM 848 CG ARG A 53 0.561 0.972 -9.215 1.00 0.86 C ATOM 849 CD ARG A 53 -0.950 1.028 -9.352 1.00 1.50 C ATOM 850 NE ARG A 53 -1.385 2.192 -10.117 1.00 2.07 N ATOM 851 CZ ARG A 53 -1.987 2.123 -11.300 1.00 2.80 C ATOM 852 NH1 ARG A 53 -2.197 0.949 -11.882 1.00 3.09 N ATOM 853 NH2 ARG A 53 -2.363 3.233 -11.918 1.00 3.68 N ATOM 0 H ARG A 53 2.590 0.588 -6.637 1.00 0.38 H new ATOM 0 HA ARG A 53 -0.130 0.746 -6.757 1.00 0.40 H new ATOM 0 HB2 ARG A 53 2.072 -0.312 -8.424 1.00 0.46 H new ATOM 0 HB3 ARG A 53 0.543 -1.108 -8.737 1.00 0.46 H new ATOM 0 HG2 ARG A 53 0.924 1.904 -8.782 1.00 0.86 H new ATOM 0 HG3 ARG A 53 1.015 0.881 -10.202 1.00 0.86 H new ATOM 0 HD2 ARG A 53 -1.304 0.120 -9.840 1.00 1.50 H new ATOM 0 HD3 ARG A 53 -1.403 1.055 -8.361 1.00 1.50 H new ATOM 0 HE ARG A 53 -1.217 3.116 -9.719 1.00 2.07 H new ATOM 0 HH11 ARG A 53 -1.896 0.090 -11.421 1.00 3.09 H new ATOM 0 HH12 ARG A 53 -2.660 0.905 -12.790 1.00 3.09 H new ATOM 0 HH21 ARG A 53 -2.190 4.141 -11.486 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -2.825 3.180 -12.826 1.00 3.68 H new ATOM 867 N GLU A 54 0.871 -2.392 -6.407 1.00 0.33 N ATOM 868 CA GLU A 54 0.404 -3.743 -6.164 1.00 0.31 C ATOM 869 C GLU A 54 -0.123 -3.906 -4.742 1.00 0.28 C ATOM 870 O GLU A 54 -1.051 -4.676 -4.488 1.00 0.28 O ATOM 871 CB GLU A 54 1.519 -4.758 -6.443 1.00 0.39 C ATOM 872 CG GLU A 54 2.014 -4.734 -7.880 1.00 1.11 C ATOM 873 CD GLU A 54 3.126 -5.729 -8.141 1.00 1.27 C ATOM 874 OE1 GLU A 54 2.822 -6.920 -8.366 1.00 1.64 O ATOM 875 OE2 GLU A 54 4.307 -5.326 -8.115 1.00 1.70 O ATOM 0 H GLU A 54 1.876 -2.314 -6.565 1.00 0.33 H new ATOM 0 HA GLU A 54 -0.422 -3.934 -6.848 1.00 0.31 H new ATOM 0 HB2 GLU A 54 2.357 -4.558 -5.775 1.00 0.39 H new ATOM 0 HB3 GLU A 54 1.156 -5.759 -6.209 1.00 0.39 H new ATOM 0 HG2 GLU A 54 1.180 -4.946 -8.549 1.00 1.11 H new ATOM 0 HG3 GLU A 54 2.368 -3.731 -8.120 1.00 1.11 H new ATOM 882 N ARG A 55 0.468 -3.177 -3.816 1.00 0.29 N ATOM 883 CA ARG A 55 0.006 -3.193 -2.444 1.00 0.31 C ATOM 884 C ARG A 55 -1.295 -2.418 -2.335 1.00 0.28 C ATOM 885 O ARG A 55 -2.210 -2.834 -1.628 1.00 0.28 O ATOM 886 CB ARG A 55 1.073 -2.636 -1.503 1.00 0.42 C ATOM 887 CG ARG A 55 2.058 -3.683 -0.980 1.00 0.95 C ATOM 888 CD ARG A 55 2.770 -4.452 -2.088 1.00 1.13 C ATOM 889 NE ARG A 55 1.974 -5.565 -2.610 1.00 1.01 N ATOM 890 CZ ARG A 55 2.449 -6.484 -3.456 1.00 1.16 C ATOM 891 NH1 ARG A 55 3.698 -6.409 -3.892 1.00 1.83 N ATOM 892 NH2 ARG A 55 1.678 -7.473 -3.882 1.00 1.56 N ATOM 0 H ARG A 55 1.267 -2.568 -3.989 1.00 0.29 H new ATOM 0 HA ARG A 55 -0.181 -4.223 -2.142 1.00 0.31 H new ATOM 0 HB2 ARG A 55 1.630 -1.858 -2.024 1.00 0.42 H new ATOM 0 HB3 ARG A 55 0.581 -2.161 -0.654 1.00 0.42 H new ATOM 0 HG2 ARG A 55 2.802 -3.190 -0.354 1.00 0.95 H new ATOM 0 HG3 ARG A 55 1.523 -4.389 -0.344 1.00 0.95 H new ATOM 0 HD2 ARG A 55 3.008 -3.768 -2.903 1.00 1.13 H new ATOM 0 HD3 ARG A 55 3.716 -4.836 -1.707 1.00 1.13 H new ATOM 0 HE ARG A 55 1.002 -5.643 -2.311 1.00 1.01 H new ATOM 0 HH11 ARG A 55 4.302 -5.647 -3.582 1.00 1.83 H new ATOM 0 HH12 ARG A 55 4.056 -7.113 -4.538 1.00 1.83 H new ATOM 0 HH21 ARG A 55 0.711 -7.539 -3.564 1.00 1.56 H new ATOM 0 HH22 ARG A 55 2.051 -8.169 -4.528 1.00 1.56 H new ATOM 906 N LEU A 56 -1.384 -1.303 -3.056 1.00 0.29 N ATOM 907 CA LEU A 56 -2.653 -0.607 -3.213 1.00 0.28 C ATOM 908 C LEU A 56 -3.692 -1.590 -3.709 1.00 0.26 C ATOM 909 O LEU A 56 -4.782 -1.685 -3.158 1.00 0.29 O ATOM 910 CB LEU A 56 -2.547 0.537 -4.225 1.00 0.31 C ATOM 911 CG LEU A 56 -1.733 1.751 -3.787 1.00 0.33 C ATOM 912 CD1 LEU A 56 -1.676 2.769 -4.914 1.00 0.37 C ATOM 913 CD2 LEU A 56 -2.337 2.366 -2.538 1.00 0.34 C ATOM 0 H LEU A 56 -0.597 -0.867 -3.537 1.00 0.29 H new ATOM 0 HA LEU A 56 -2.933 -0.189 -2.246 1.00 0.28 H new ATOM 0 HB2 LEU A 56 -2.109 0.143 -5.142 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -3.555 0.871 -4.471 1.00 0.31 H new ATOM 0 HG LEU A 56 -0.717 1.433 -3.553 1.00 0.33 H new ATOM 0 HD11 LEU A 56 -1.093 3.633 -4.595 1.00 0.37 H new ATOM 0 HD12 LEU A 56 -1.207 2.318 -5.788 1.00 0.37 H new ATOM 0 HD13 LEU A 56 -2.687 3.087 -5.169 1.00 0.37 H new ATOM 0 HD21 LEU A 56 -1.747 3.231 -2.236 1.00 0.34 H new ATOM 0 HD22 LEU A 56 -3.360 2.679 -2.745 1.00 0.34 H new ATOM 0 HD23 LEU A 56 -2.339 1.630 -1.734 1.00 0.34 H new ATOM 925 N ILE A 57 -3.303 -2.345 -4.734 1.00 0.25 N ATOM 926 CA ILE A 57 -4.149 -3.323 -5.369 1.00 0.26 C ATOM 927 C ILE A 57 -4.793 -4.259 -4.347 1.00 0.27 C ATOM 928 O ILE A 57 -6.018 -4.303 -4.220 1.00 0.32 O ATOM 929 CB ILE A 57 -3.308 -4.120 -6.388 1.00 0.28 C ATOM 930 CG1 ILE A 57 -2.965 -3.239 -7.594 1.00 0.39 C ATOM 931 CG2 ILE A 57 -4.002 -5.386 -6.827 1.00 0.34 C ATOM 932 CD1 ILE A 57 -4.173 -2.749 -8.365 1.00 0.99 C ATOM 0 H ILE A 57 -2.372 -2.284 -5.146 1.00 0.25 H new ATOM 0 HA ILE A 57 -4.961 -2.809 -5.882 1.00 0.26 H new ATOM 0 HB ILE A 57 -2.384 -4.419 -5.894 1.00 0.28 H new ATOM 0 HG12 ILE A 57 -2.393 -2.377 -7.250 1.00 0.39 H new ATOM 0 HG13 ILE A 57 -2.320 -3.801 -8.269 1.00 0.39 H new ATOM 0 HG21 ILE A 57 -3.374 -5.915 -7.544 1.00 0.34 H new ATOM 0 HG22 ILE A 57 -4.179 -6.023 -5.960 1.00 0.34 H new ATOM 0 HG23 ILE A 57 -4.954 -5.136 -7.294 1.00 0.34 H new ATOM 0 HD11 ILE A 57 -3.845 -2.133 -9.202 1.00 0.99 H new ATOM 0 HD12 ILE A 57 -4.735 -3.603 -8.742 1.00 0.99 H new ATOM 0 HD13 ILE A 57 -4.809 -2.158 -7.707 1.00 0.99 H new ATOM 944 N ALA A 58 -3.963 -4.951 -3.575 1.00 0.28 N ATOM 945 CA ALA A 58 -4.454 -5.943 -2.622 1.00 0.34 C ATOM 946 C ALA A 58 -5.175 -5.303 -1.437 1.00 0.40 C ATOM 947 O ALA A 58 -6.184 -5.817 -0.961 1.00 0.48 O ATOM 948 CB ALA A 58 -3.309 -6.812 -2.131 1.00 0.40 C ATOM 0 H ALA A 58 -2.949 -4.845 -3.589 1.00 0.28 H new ATOM 0 HA ALA A 58 -5.181 -6.562 -3.147 1.00 0.34 H new ATOM 0 HB1 ALA A 58 -3.689 -7.547 -1.421 1.00 0.40 H new ATOM 0 HB2 ALA A 58 -2.854 -7.326 -2.977 1.00 0.40 H new ATOM 0 HB3 ALA A 58 -2.562 -6.187 -1.641 1.00 0.40 H new ATOM 954 N HIS A 59 -4.673 -4.169 -0.977 1.00 0.40 N ATOM 955 CA HIS A 59 -5.199 -3.551 0.231 1.00 0.50 C ATOM 956 C HIS A 59 -6.523 -2.850 -0.050 1.00 0.55 C ATOM 957 O HIS A 59 -7.414 -2.843 0.794 1.00 0.65 O ATOM 958 CB HIS A 59 -4.192 -2.569 0.849 1.00 0.55 C ATOM 959 CG HIS A 59 -3.005 -3.226 1.510 1.00 0.64 C ATOM 960 ND1 HIS A 59 -3.088 -3.970 2.673 1.00 0.90 N ATOM 961 CD2 HIS A 59 -1.695 -3.242 1.158 1.00 0.73 C ATOM 962 CE1 HIS A 59 -1.881 -4.408 3.001 1.00 0.95 C ATOM 963 NE2 HIS A 59 -1.020 -3.979 2.098 1.00 0.82 N ATOM 0 H HIS A 59 -3.907 -3.660 -1.418 1.00 0.40 H new ATOM 0 HA HIS A 59 -5.374 -4.348 0.954 1.00 0.50 H new ATOM 0 HB2 HIS A 59 -3.833 -1.898 0.069 1.00 0.55 H new ATOM 0 HB3 HIS A 59 -4.708 -1.954 1.586 1.00 0.55 H new ATOM 0 HD2 HIS A 59 -1.261 -2.761 0.294 1.00 0.73 H new ATOM 0 HE1 HIS A 59 -1.642 -5.014 3.862 1.00 0.95 H new ATOM 0 HE2 HIS A 59 -0.017 -4.165 2.099 1.00 0.82 H new ATOM 972 N ARG A 60 -6.672 -2.274 -1.242 1.00 0.52 N ATOM 973 CA ARG A 60 -7.923 -1.611 -1.579 1.00 0.64 C ATOM 974 C ARG A 60 -8.955 -2.636 -2.028 1.00 0.65 C ATOM 975 O ARG A 60 -10.146 -2.447 -1.796 1.00 0.78 O ATOM 976 CB ARG A 60 -7.753 -0.508 -2.638 1.00 0.73 C ATOM 977 CG ARG A 60 -7.470 -1.002 -4.046 1.00 1.22 C ATOM 978 CD ARG A 60 -7.695 0.097 -5.075 1.00 1.44 C ATOM 979 NE ARG A 60 -7.001 1.344 -4.737 1.00 1.87 N ATOM 980 CZ ARG A 60 -6.162 1.976 -5.556 1.00 2.56 C ATOM 981 NH1 ARG A 60 -5.893 1.474 -6.759 1.00 2.86 N ATOM 982 NH2 ARG A 60 -5.608 3.126 -5.186 1.00 3.46 N ATOM 0 H ARG A 60 -5.960 -2.254 -1.972 1.00 0.52 H new ATOM 0 HA ARG A 60 -8.275 -1.115 -0.674 1.00 0.64 H new ATOM 0 HB2 ARG A 60 -8.659 0.097 -2.658 1.00 0.73 H new ATOM 0 HB3 ARG A 60 -6.939 0.147 -2.329 1.00 0.73 H new ATOM 0 HG2 ARG A 60 -6.441 -1.357 -4.109 1.00 1.22 H new ATOM 0 HG3 ARG A 60 -8.114 -1.852 -4.272 1.00 1.22 H new ATOM 0 HD2 ARG A 60 -7.354 -0.250 -6.051 1.00 1.44 H new ATOM 0 HD3 ARG A 60 -8.764 0.294 -5.162 1.00 1.44 H new ATOM 0 HE ARG A 60 -7.171 1.753 -3.818 1.00 1.87 H new ATOM 0 HH11 ARG A 60 -6.330 0.602 -7.057 1.00 2.86 H new ATOM 0 HH12 ARG A 60 -5.250 1.961 -7.383 1.00 2.86 H new ATOM 0 HH21 ARG A 60 -5.825 3.526 -4.273 1.00 3.46 H new ATOM 0 HH22 ARG A 60 -4.966 3.608 -5.815 1.00 3.46 H new ATOM 996 N LEU A 61 -8.506 -3.734 -2.647 1.00 0.58 N ATOM 997 CA LEU A 61 -9.428 -4.805 -3.007 1.00 0.67 C ATOM 998 C LEU A 61 -9.917 -5.485 -1.737 1.00 0.70 C ATOM 999 O LEU A 61 -11.024 -6.026 -1.691 1.00 0.82 O ATOM 1000 CB LEU A 61 -8.792 -5.813 -3.996 1.00 0.70 C ATOM 1001 CG LEU A 61 -7.820 -6.861 -3.427 1.00 1.19 C ATOM 1002 CD1 LEU A 61 -8.566 -8.037 -2.807 1.00 1.83 C ATOM 1003 CD2 LEU A 61 -6.892 -7.359 -4.524 1.00 1.81 C ATOM 0 H LEU A 61 -7.532 -3.898 -2.902 1.00 0.58 H new ATOM 0 HA LEU A 61 -10.282 -4.375 -3.531 1.00 0.67 H new ATOM 0 HB2 LEU A 61 -9.600 -6.344 -4.499 1.00 0.70 H new ATOM 0 HB3 LEU A 61 -8.261 -5.244 -4.759 1.00 0.70 H new ATOM 0 HG LEU A 61 -7.234 -6.382 -2.642 1.00 1.19 H new ATOM 0 HD11 LEU A 61 -7.848 -8.758 -2.415 1.00 1.83 H new ATOM 0 HD12 LEU A 61 -9.200 -7.679 -1.996 1.00 1.83 H new ATOM 0 HD13 LEU A 61 -9.184 -8.517 -3.566 1.00 1.83 H new ATOM 0 HD21 LEU A 61 -6.207 -8.101 -4.112 1.00 1.81 H new ATOM 0 HD22 LEU A 61 -7.481 -7.812 -5.321 1.00 1.81 H new ATOM 0 HD23 LEU A 61 -6.321 -6.522 -4.926 1.00 1.81 H new ATOM 1015 N ALA A 62 -9.087 -5.454 -0.698 1.00 0.67 N ATOM 1016 CA ALA A 62 -9.510 -5.947 0.602 1.00 0.83 C ATOM 1017 C ALA A 62 -10.472 -4.964 1.265 1.00 0.94 C ATOM 1018 O ALA A 62 -11.530 -5.353 1.754 1.00 1.16 O ATOM 1019 CB ALA A 62 -8.306 -6.202 1.495 1.00 0.89 C ATOM 0 H ALA A 62 -8.132 -5.098 -0.732 1.00 0.67 H new ATOM 0 HA ALA A 62 -10.034 -6.891 0.455 1.00 0.83 H new ATOM 0 HB1 ALA A 62 -8.643 -6.571 2.464 1.00 0.89 H new ATOM 0 HB2 ALA A 62 -7.658 -6.945 1.029 1.00 0.89 H new ATOM 0 HB3 ALA A 62 -7.752 -5.273 1.633 1.00 0.89 H new ATOM 1025 N SER A 63 -10.105 -3.686 1.254 1.00 0.87 N ATOM 1026 CA SER A 63 -10.889 -2.647 1.916 1.00 1.05 C ATOM 1027 C SER A 63 -12.287 -2.499 1.311 1.00 1.16 C ATOM 1028 O SER A 63 -13.256 -2.276 2.037 1.00 1.33 O ATOM 1029 CB SER A 63 -10.148 -1.305 1.844 1.00 1.09 C ATOM 1030 OG SER A 63 -10.917 -0.256 2.406 1.00 1.62 O ATOM 0 H SER A 63 -9.264 -3.343 0.791 1.00 0.87 H new ATOM 0 HA SER A 63 -11.012 -2.949 2.956 1.00 1.05 H new ATOM 0 HB2 SER A 63 -9.198 -1.384 2.372 1.00 1.09 H new ATOM 0 HB3 SER A 63 -9.917 -1.071 0.805 1.00 1.09 H new ATOM 0 HG SER A 63 -10.910 -0.332 3.383 1.00 1.62 H new