USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=9 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 :FLIP amide:sc= -0.0835 F(o=-1.4!,f=-0.084) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0452 K(o=-0.045,f=-1) USER MOD Single : A 28 LYS NZ :NH3+ -128:sc= 1.36 (180deg=-0.378) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -1.03 F(o=-3.6!,f=-1) USER MOD Single : A 33 MET CE :methyl -154:sc= -0.252 (180deg=-1.01) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.894 F(o=-1.5,f=-0.89) USER MOD Single : A 47 HIS : no HD1:sc= -0.411 X(o=-0.41,f=-0.071) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0.884 K(o=0.88,f=-5.1!) USER MOD Single : A 63 SER OG : rot -86:sc= -1.17! USER MOD ----------------------------------------------------------------- ATOM 157 N GLN A 10 18.570 -2.405 4.118 1.00 1.16 N ATOM 158 CA GLN A 10 17.404 -2.052 4.886 1.00 1.03 C ATOM 159 C GLN A 10 16.233 -1.851 3.931 1.00 0.82 C ATOM 160 O GLN A 10 15.194 -1.279 4.264 1.00 0.75 O ATOM 161 CB GLN A 10 17.674 -0.812 5.746 1.00 1.41 C ATOM 162 CG GLN A 10 16.557 -0.485 6.722 1.00 2.13 C ATOM 163 CD GLN A 10 16.950 0.560 7.745 1.00 2.70 C ATOM 164 OE1 GLN A 10 18.208 0.547 8.157 1.00 3.22 O flip ATOM 165 NE2 GLN A 10 16.121 1.357 8.180 1.00 3.25 N flip ATOM 0 HA GLN A 10 17.153 -2.856 5.578 1.00 1.03 H new ATOM 0 HB2 GLN A 10 18.598 -0.963 6.304 1.00 1.41 H new ATOM 0 HB3 GLN A 10 17.833 0.045 5.091 1.00 1.41 H new ATOM 0 HG2 GLN A 10 15.688 -0.132 6.166 1.00 2.13 H new ATOM 0 HG3 GLN A 10 16.256 -1.396 7.239 1.00 2.13 H new ATOM 0 HE21 GLN A 10 15.161 1.333 7.836 1.00 3.25 H new ATOM 0 HE22 GLN A 10 16.393 2.042 8.885 1.00 3.25 H new ATOM 174 N THR A 11 16.398 -2.424 2.749 1.00 0.79 N ATOM 175 CA THR A 11 15.420 -2.333 1.678 1.00 0.66 C ATOM 176 C THR A 11 14.276 -3.306 1.941 1.00 0.52 C ATOM 177 O THR A 11 13.319 -3.423 1.165 1.00 0.46 O ATOM 178 CB THR A 11 16.105 -2.629 0.328 1.00 0.82 C ATOM 179 OG1 THR A 11 17.307 -1.855 0.218 1.00 0.98 O ATOM 180 CG2 THR A 11 15.199 -2.312 -0.853 1.00 0.80 C ATOM 0 H THR A 11 17.224 -2.971 2.504 1.00 0.79 H new ATOM 0 HA THR A 11 15.006 -1.325 1.639 1.00 0.66 H new ATOM 0 HB THR A 11 16.333 -3.695 0.303 1.00 0.82 H new ATOM 0 HG1 THR A 11 17.742 -2.046 -0.639 1.00 0.98 H new ATOM 0 HG21 THR A 11 15.722 -2.535 -1.783 1.00 0.80 H new ATOM 0 HG22 THR A 11 14.295 -2.917 -0.791 1.00 0.80 H new ATOM 0 HG23 THR A 11 14.931 -1.256 -0.832 1.00 0.80 H new ATOM 188 N GLU A 12 14.345 -3.939 3.101 1.00 0.56 N ATOM 189 CA GLU A 12 13.335 -4.892 3.477 1.00 0.47 C ATOM 190 C GLU A 12 12.188 -4.087 4.038 1.00 0.37 C ATOM 191 O GLU A 12 11.007 -4.366 3.825 1.00 0.37 O ATOM 192 CB GLU A 12 13.883 -5.895 4.498 1.00 0.60 C ATOM 193 CG GLU A 12 14.320 -5.265 5.814 1.00 1.46 C ATOM 194 CD GLU A 12 14.675 -6.289 6.872 1.00 2.08 C ATOM 195 OE1 GLU A 12 13.757 -6.777 7.564 1.00 2.44 O ATOM 196 OE2 GLU A 12 15.872 -6.611 7.017 1.00 2.71 O ATOM 0 H GLU A 12 15.087 -3.806 3.788 1.00 0.56 H new ATOM 0 HA GLU A 12 13.006 -5.486 2.625 1.00 0.47 H new ATOM 0 HB2 GLU A 12 13.118 -6.644 4.702 1.00 0.60 H new ATOM 0 HB3 GLU A 12 14.732 -6.418 4.058 1.00 0.60 H new ATOM 0 HG2 GLU A 12 15.182 -4.623 5.634 1.00 1.46 H new ATOM 0 HG3 GLU A 12 13.520 -4.627 6.188 1.00 1.46 H new ATOM 203 N MET A 13 12.605 -3.037 4.716 1.00 0.45 N ATOM 204 CA MET A 13 11.724 -2.053 5.284 1.00 0.51 C ATOM 205 C MET A 13 11.321 -1.118 4.180 1.00 0.38 C ATOM 206 O MET A 13 10.290 -0.484 4.253 1.00 0.36 O ATOM 207 CB MET A 13 12.412 -1.269 6.408 1.00 0.71 C ATOM 208 CG MET A 13 12.817 -2.115 7.604 1.00 1.52 C ATOM 209 SD MET A 13 11.410 -2.894 8.424 1.00 2.46 S ATOM 210 CE MET A 13 12.230 -3.680 9.811 1.00 3.07 C ATOM 0 H MET A 13 13.592 -2.845 4.888 1.00 0.45 H new ATOM 0 HA MET A 13 10.855 -2.546 5.719 1.00 0.51 H new ATOM 0 HB2 MET A 13 13.300 -0.782 6.005 1.00 0.71 H new ATOM 0 HB3 MET A 13 11.742 -0.479 6.747 1.00 0.71 H new ATOM 0 HG2 MET A 13 13.513 -2.887 7.277 1.00 1.52 H new ATOM 0 HG3 MET A 13 13.348 -1.490 8.321 1.00 1.52 H new ATOM 0 HE1 MET A 13 11.494 -4.206 10.418 1.00 3.07 H new ATOM 0 HE2 MET A 13 12.970 -4.390 9.441 1.00 3.07 H new ATOM 0 HE3 MET A 13 12.726 -2.922 10.418 1.00 3.07 H new ATOM 220 N ASP A 14 12.190 -0.992 3.178 1.00 0.36 N ATOM 221 CA ASP A 14 11.858 -0.223 1.992 1.00 0.31 C ATOM 222 C ASP A 14 10.537 -0.719 1.388 1.00 0.22 C ATOM 223 O ASP A 14 9.588 0.051 1.227 1.00 0.23 O ATOM 224 CB ASP A 14 12.987 -0.298 0.964 1.00 0.41 C ATOM 225 CG ASP A 14 13.004 0.884 0.012 1.00 0.60 C ATOM 226 OD1 ASP A 14 12.641 2.002 0.439 1.00 1.02 O ATOM 227 OD2 ASP A 14 13.342 0.695 -1.174 1.00 1.43 O ATOM 0 H ASP A 14 13.120 -1.411 3.168 1.00 0.36 H new ATOM 0 HA ASP A 14 11.735 0.821 2.280 1.00 0.31 H new ATOM 0 HB2 ASP A 14 13.943 -0.351 1.486 1.00 0.41 H new ATOM 0 HB3 ASP A 14 12.887 -1.219 0.389 1.00 0.41 H new ATOM 232 N LYS A 15 10.473 -2.023 1.088 1.00 0.19 N ATOM 233 CA LYS A 15 9.221 -2.703 0.750 1.00 0.21 C ATOM 234 C LYS A 15 8.160 -2.458 1.816 1.00 0.23 C ATOM 235 O LYS A 15 7.059 -2.016 1.507 1.00 0.25 O ATOM 236 CB LYS A 15 9.484 -4.210 0.656 1.00 0.26 C ATOM 237 CG LYS A 15 10.501 -4.610 -0.403 1.00 0.77 C ATOM 238 CD LYS A 15 11.010 -6.023 -0.154 1.00 0.95 C ATOM 239 CE LYS A 15 11.938 -6.507 -1.259 1.00 1.54 C ATOM 240 NZ LYS A 15 11.197 -6.875 -2.493 1.00 2.07 N ATOM 0 H LYS A 15 11.289 -2.634 1.074 1.00 0.19 H new ATOM 0 HA LYS A 15 8.860 -2.311 -0.201 1.00 0.21 H new ATOM 0 HB2 LYS A 15 9.830 -4.567 1.626 1.00 0.26 H new ATOM 0 HB3 LYS A 15 8.542 -4.718 0.447 1.00 0.26 H new ATOM 0 HG2 LYS A 15 10.046 -4.551 -1.392 1.00 0.77 H new ATOM 0 HG3 LYS A 15 11.337 -3.910 -0.394 1.00 0.77 H new ATOM 0 HD2 LYS A 15 11.537 -6.054 0.799 1.00 0.95 H new ATOM 0 HD3 LYS A 15 10.162 -6.703 -0.071 1.00 0.95 H new ATOM 0 HE2 LYS A 15 12.662 -5.726 -1.491 1.00 1.54 H new ATOM 0 HE3 LYS A 15 12.502 -7.370 -0.905 1.00 1.54 H new ATOM 0 HZ1 LYS A 15 11.869 -7.199 -3.218 1.00 2.07 H new ATOM 0 HZ2 LYS A 15 10.524 -7.639 -2.279 1.00 2.07 H new ATOM 0 HZ3 LYS A 15 10.679 -6.046 -2.847 1.00 2.07 H new ATOM 254 N VAL A 16 8.506 -2.744 3.068 1.00 0.25 N ATOM 255 CA VAL A 16 7.584 -2.584 4.195 1.00 0.30 C ATOM 256 C VAL A 16 6.960 -1.184 4.231 1.00 0.31 C ATOM 257 O VAL A 16 5.769 -1.030 4.502 1.00 0.34 O ATOM 258 CB VAL A 16 8.312 -2.879 5.529 1.00 0.36 C ATOM 259 CG1 VAL A 16 7.554 -2.329 6.725 1.00 1.38 C ATOM 260 CG2 VAL A 16 8.519 -4.377 5.692 1.00 1.07 C ATOM 0 H VAL A 16 9.428 -3.092 3.332 1.00 0.25 H new ATOM 0 HA VAL A 16 6.774 -3.301 4.060 1.00 0.30 H new ATOM 0 HB VAL A 16 9.279 -2.377 5.491 1.00 0.36 H new ATOM 0 HG11 VAL A 16 8.101 -2.559 7.639 1.00 1.38 H new ATOM 0 HG12 VAL A 16 7.452 -1.248 6.625 1.00 1.38 H new ATOM 0 HG13 VAL A 16 6.565 -2.785 6.770 1.00 1.38 H new ATOM 0 HG21 VAL A 16 9.032 -4.573 6.634 1.00 1.07 H new ATOM 0 HG22 VAL A 16 7.552 -4.880 5.694 1.00 1.07 H new ATOM 0 HG23 VAL A 16 9.122 -4.753 4.865 1.00 1.07 H new ATOM 270 N ASN A 17 7.759 -0.177 3.919 1.00 0.31 N ATOM 271 CA ASN A 17 7.304 1.201 3.937 1.00 0.33 C ATOM 272 C ASN A 17 6.339 1.458 2.798 1.00 0.31 C ATOM 273 O ASN A 17 5.259 1.998 3.012 1.00 0.33 O ATOM 274 CB ASN A 17 8.482 2.176 3.839 1.00 0.35 C ATOM 275 CG ASN A 17 9.265 2.292 5.133 1.00 0.44 C ATOM 276 OD1 ASN A 17 8.713 2.172 6.227 1.00 1.21 O ATOM 277 ND2 ASN A 17 10.561 2.540 5.017 1.00 1.03 N ATOM 0 H ASN A 17 8.736 -0.292 3.648 1.00 0.31 H new ATOM 0 HA ASN A 17 6.794 1.365 4.886 1.00 0.33 H new ATOM 0 HB2 ASN A 17 9.152 1.849 3.044 1.00 0.35 H new ATOM 0 HB3 ASN A 17 8.109 3.161 3.557 1.00 0.35 H new ATOM 0 HD21 ASN A 17 11.138 2.638 5.852 1.00 1.03 H new ATOM 0 HD22 ASN A 17 10.982 2.633 4.092 1.00 1.03 H new ATOM 284 N VAL A 18 6.721 1.065 1.584 1.00 0.27 N ATOM 285 CA VAL A 18 5.876 1.290 0.438 1.00 0.27 C ATOM 286 C VAL A 18 4.615 0.424 0.505 1.00 0.29 C ATOM 287 O VAL A 18 3.557 0.795 -0.007 1.00 0.32 O ATOM 288 CB VAL A 18 6.643 1.084 -0.864 1.00 0.25 C ATOM 289 CG1 VAL A 18 5.766 1.438 -2.052 1.00 0.29 C ATOM 290 CG2 VAL A 18 7.891 1.953 -0.844 1.00 0.27 C ATOM 0 H VAL A 18 7.603 0.595 1.381 1.00 0.27 H new ATOM 0 HA VAL A 18 5.553 2.331 0.456 1.00 0.27 H new ATOM 0 HB VAL A 18 6.932 0.037 -0.958 1.00 0.25 H new ATOM 0 HG11 VAL A 18 6.325 1.287 -2.975 1.00 0.29 H new ATOM 0 HG12 VAL A 18 4.882 0.800 -2.055 1.00 0.29 H new ATOM 0 HG13 VAL A 18 5.460 2.482 -1.980 1.00 0.29 H new ATOM 0 HG21 VAL A 18 8.447 1.813 -1.771 1.00 0.27 H new ATOM 0 HG22 VAL A 18 7.604 3.000 -0.748 1.00 0.27 H new ATOM 0 HG23 VAL A 18 8.518 1.670 0.001 1.00 0.27 H new ATOM 300 N ASP A 19 4.733 -0.708 1.191 1.00 0.29 N ATOM 301 CA ASP A 19 3.600 -1.600 1.423 1.00 0.32 C ATOM 302 C ASP A 19 2.609 -0.926 2.361 1.00 0.33 C ATOM 303 O ASP A 19 1.432 -0.762 2.029 1.00 0.37 O ATOM 304 CB ASP A 19 4.077 -2.926 2.037 1.00 0.35 C ATOM 305 CG ASP A 19 3.003 -4.005 2.066 1.00 0.50 C ATOM 306 OD1 ASP A 19 1.874 -3.734 2.520 1.00 0.85 O ATOM 307 OD2 ASP A 19 3.293 -5.145 1.639 1.00 0.88 O ATOM 0 H ASP A 19 5.609 -1.032 1.600 1.00 0.29 H new ATOM 0 HA ASP A 19 3.116 -1.812 0.470 1.00 0.32 H new ATOM 0 HB2 ASP A 19 4.933 -3.292 1.470 1.00 0.35 H new ATOM 0 HB3 ASP A 19 4.423 -2.742 3.054 1.00 0.35 H new ATOM 312 N LEU A 20 3.112 -0.512 3.521 1.00 0.33 N ATOM 313 CA LEU A 20 2.296 0.137 4.536 1.00 0.36 C ATOM 314 C LEU A 20 1.702 1.436 4.003 1.00 0.35 C ATOM 315 O LEU A 20 0.539 1.740 4.255 1.00 0.37 O ATOM 316 CB LEU A 20 3.133 0.414 5.788 1.00 0.38 C ATOM 317 CG LEU A 20 2.367 1.015 6.972 1.00 1.09 C ATOM 318 CD1 LEU A 20 1.252 0.082 7.421 1.00 1.86 C ATOM 319 CD2 LEU A 20 3.318 1.304 8.123 1.00 1.85 C ATOM 0 H LEU A 20 4.093 -0.618 3.781 1.00 0.33 H new ATOM 0 HA LEU A 20 1.477 -0.533 4.798 1.00 0.36 H new ATOM 0 HB2 LEU A 20 3.592 -0.520 6.111 1.00 0.38 H new ATOM 0 HB3 LEU A 20 3.943 1.092 5.520 1.00 0.38 H new ATOM 0 HG LEU A 20 1.915 1.953 6.650 1.00 1.09 H new ATOM 0 HD11 LEU A 20 0.721 0.528 8.262 1.00 1.86 H new ATOM 0 HD12 LEU A 20 0.557 -0.077 6.597 1.00 1.86 H new ATOM 0 HD13 LEU A 20 1.678 -0.874 7.726 1.00 1.86 H new ATOM 0 HD21 LEU A 20 2.761 1.730 8.957 1.00 1.85 H new ATOM 0 HD22 LEU A 20 3.796 0.378 8.442 1.00 1.85 H new ATOM 0 HD23 LEU A 20 4.080 2.011 7.796 1.00 1.85 H new ATOM 331 N ALA A 21 2.510 2.204 3.276 1.00 0.34 N ATOM 332 CA ALA A 21 2.043 3.424 2.632 1.00 0.36 C ATOM 333 C ALA A 21 0.845 3.155 1.730 1.00 0.34 C ATOM 334 O ALA A 21 -0.189 3.807 1.854 1.00 0.35 O ATOM 335 CB ALA A 21 3.168 4.062 1.833 1.00 0.40 C ATOM 0 H ALA A 21 3.497 1.999 3.119 1.00 0.34 H new ATOM 0 HA ALA A 21 1.725 4.113 3.415 1.00 0.36 H new ATOM 0 HB1 ALA A 21 2.805 4.973 1.357 1.00 0.40 H new ATOM 0 HB2 ALA A 21 3.995 4.306 2.500 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.512 3.365 1.068 1.00 0.40 H new ATOM 341 N ALA A 22 0.975 2.167 0.850 1.00 0.33 N ATOM 342 CA ALA A 22 -0.098 1.822 -0.075 1.00 0.33 C ATOM 343 C ALA A 22 -1.309 1.267 0.670 1.00 0.30 C ATOM 344 O ALA A 22 -2.457 1.445 0.246 1.00 0.30 O ATOM 345 CB ALA A 22 0.399 0.822 -1.103 1.00 0.36 C ATOM 0 H ALA A 22 1.812 1.592 0.758 1.00 0.33 H new ATOM 0 HA ALA A 22 -0.410 2.731 -0.590 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -0.411 0.572 -1.788 1.00 0.36 H new ATOM 0 HB2 ALA A 22 1.227 1.257 -1.663 1.00 0.36 H new ATOM 0 HB3 ALA A 22 0.738 -0.082 -0.597 1.00 0.36 H new ATOM 351 N ALA A 23 -1.051 0.626 1.803 1.00 0.31 N ATOM 352 CA ALA A 23 -2.107 0.056 2.614 1.00 0.30 C ATOM 353 C ALA A 23 -2.871 1.175 3.249 1.00 0.30 C ATOM 354 O ALA A 23 -4.099 1.165 3.323 1.00 0.27 O ATOM 355 CB ALA A 23 -1.527 -0.829 3.696 1.00 0.32 C ATOM 0 H ALA A 23 -0.112 0.490 2.178 1.00 0.31 H new ATOM 0 HA ALA A 23 -2.760 -0.548 1.985 1.00 0.30 H new ATOM 0 HB1 ALA A 23 -2.335 -1.248 4.295 1.00 0.32 H new ATOM 0 HB2 ALA A 23 -0.957 -1.638 3.238 1.00 0.32 H new ATOM 0 HB3 ALA A 23 -0.870 -0.239 4.335 1.00 0.32 H new ATOM 361 N GLY A 24 -2.100 2.149 3.686 1.00 0.35 N ATOM 362 CA GLY A 24 -2.637 3.304 4.312 1.00 0.41 C ATOM 363 C GLY A 24 -3.509 4.095 3.372 1.00 0.39 C ATOM 364 O GLY A 24 -4.636 4.426 3.710 1.00 0.40 O ATOM 0 H GLY A 24 -1.083 2.147 3.609 1.00 0.35 H new ATOM 0 HA2 GLY A 24 -3.219 3.007 5.185 1.00 0.41 H new ATOM 0 HA3 GLY A 24 -1.823 3.935 4.671 1.00 0.41 H new ATOM 368 N VAL A 25 -2.985 4.373 2.181 1.00 0.40 N ATOM 369 CA VAL A 25 -3.733 5.102 1.163 1.00 0.43 C ATOM 370 C VAL A 25 -5.093 4.453 0.915 1.00 0.35 C ATOM 371 O VAL A 25 -6.132 5.113 1.019 1.00 0.34 O ATOM 372 CB VAL A 25 -2.960 5.177 -0.174 1.00 0.58 C ATOM 373 CG1 VAL A 25 -3.760 5.937 -1.221 1.00 1.21 C ATOM 374 CG2 VAL A 25 -1.594 5.820 0.024 1.00 1.00 C ATOM 0 H VAL A 25 -2.043 4.103 1.898 1.00 0.40 H new ATOM 0 HA VAL A 25 -3.874 6.114 1.543 1.00 0.43 H new ATOM 0 HB VAL A 25 -2.810 4.158 -0.531 1.00 0.58 H new ATOM 0 HG11 VAL A 25 -3.195 5.976 -2.153 1.00 1.21 H new ATOM 0 HG12 VAL A 25 -4.709 5.429 -1.393 1.00 1.21 H new ATOM 0 HG13 VAL A 25 -3.950 6.951 -0.869 1.00 1.21 H new ATOM 0 HG21 VAL A 25 -1.070 5.861 -0.931 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -1.720 6.830 0.413 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -1.013 5.229 0.732 1.00 1.00 H new ATOM 384 N ALA A 26 -5.076 3.153 0.618 1.00 0.36 N ATOM 385 CA ALA A 26 -6.299 2.419 0.313 1.00 0.40 C ATOM 386 C ALA A 26 -7.305 2.487 1.461 1.00 0.37 C ATOM 387 O ALA A 26 -8.453 2.883 1.266 1.00 0.46 O ATOM 388 CB ALA A 26 -5.971 0.971 -0.014 1.00 0.46 C ATOM 0 H ALA A 26 -4.227 2.589 0.583 1.00 0.36 H new ATOM 0 HA ALA A 26 -6.760 2.890 -0.555 1.00 0.40 H new ATOM 0 HB1 ALA A 26 -6.891 0.432 -0.240 1.00 0.46 H new ATOM 0 HB2 ALA A 26 -5.307 0.934 -0.878 1.00 0.46 H new ATOM 0 HB3 ALA A 26 -5.479 0.507 0.841 1.00 0.46 H new ATOM 394 N PHE A 27 -6.870 2.124 2.660 1.00 0.32 N ATOM 395 CA PHE A 27 -7.755 2.103 3.823 1.00 0.39 C ATOM 396 C PHE A 27 -8.188 3.506 4.217 1.00 0.46 C ATOM 397 O PHE A 27 -9.271 3.693 4.764 1.00 0.70 O ATOM 398 CB PHE A 27 -7.096 1.380 4.992 1.00 0.43 C ATOM 399 CG PHE A 27 -7.284 -0.106 4.916 1.00 0.54 C ATOM 400 CD1 PHE A 27 -6.631 -0.848 3.947 1.00 1.08 C ATOM 401 CD2 PHE A 27 -8.096 -0.761 5.826 1.00 1.03 C ATOM 402 CE1 PHE A 27 -6.788 -2.217 3.884 1.00 1.18 C ATOM 403 CE2 PHE A 27 -8.253 -2.130 5.770 1.00 1.17 C ATOM 404 CZ PHE A 27 -7.668 -2.847 4.753 1.00 0.93 C ATOM 0 H PHE A 27 -5.910 1.840 2.856 1.00 0.32 H new ATOM 0 HA PHE A 27 -8.654 1.551 3.548 1.00 0.39 H new ATOM 0 HB2 PHE A 27 -6.031 1.610 5.005 1.00 0.43 H new ATOM 0 HB3 PHE A 27 -7.514 1.750 5.928 1.00 0.43 H new ATOM 0 HD1 PHE A 27 -5.992 -0.350 3.233 1.00 1.08 H new ATOM 0 HD2 PHE A 27 -8.612 -0.194 6.587 1.00 1.03 H new ATOM 0 HE1 PHE A 27 -6.229 -2.795 3.163 1.00 1.18 H new ATOM 0 HE2 PHE A 27 -8.835 -2.639 6.524 1.00 1.17 H new ATOM 0 HZ PHE A 27 -7.892 -3.896 4.631 1.00 0.93 H new ATOM 414 N LYS A 28 -7.359 4.481 3.880 1.00 0.39 N ATOM 415 CA LYS A 28 -7.677 5.860 4.197 1.00 0.49 C ATOM 416 C LYS A 28 -8.919 6.267 3.427 1.00 0.53 C ATOM 417 O LYS A 28 -9.985 6.451 4.024 1.00 0.72 O ATOM 418 CB LYS A 28 -6.515 6.811 3.917 1.00 0.52 C ATOM 419 CG LYS A 28 -5.573 6.973 5.102 1.00 0.73 C ATOM 420 CD LYS A 28 -4.517 8.035 4.838 1.00 1.40 C ATOM 421 CE LYS A 28 -3.656 8.298 6.062 1.00 1.99 C ATOM 422 NZ LYS A 28 -4.449 8.818 7.208 1.00 2.26 N ATOM 0 H LYS A 28 -6.473 4.345 3.394 1.00 0.39 H new ATOM 0 HA LYS A 28 -7.867 5.931 5.268 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -5.951 6.442 3.060 1.00 0.52 H new ATOM 0 HB3 LYS A 28 -6.912 7.788 3.641 1.00 0.52 H new ATOM 0 HG2 LYS A 28 -6.146 7.242 5.989 1.00 0.73 H new ATOM 0 HG3 LYS A 28 -5.087 6.021 5.314 1.00 0.73 H new ATOM 0 HD2 LYS A 28 -3.883 7.718 4.010 1.00 1.40 H new ATOM 0 HD3 LYS A 28 -5.003 8.961 4.531 1.00 1.40 H new ATOM 0 HE2 LYS A 28 -3.157 7.375 6.357 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -2.876 9.015 5.807 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -4.009 9.689 7.568 1.00 2.26 H new ATOM 0 HZ2 LYS A 28 -5.419 9.024 6.894 1.00 2.26 H new ATOM 0 HZ3 LYS A 28 -4.475 8.105 7.965 1.00 2.26 H new ATOM 436 N GLU A 29 -8.812 6.287 2.101 1.00 0.51 N ATOM 437 CA GLU A 29 -9.936 6.681 1.263 1.00 0.72 C ATOM 438 C GLU A 29 -11.128 5.761 1.471 1.00 0.83 C ATOM 439 O GLU A 29 -12.195 6.217 1.915 1.00 1.02 O ATOM 440 CB GLU A 29 -9.536 6.707 -0.221 1.00 0.85 C ATOM 441 CG GLU A 29 -8.627 5.559 -0.644 1.00 1.25 C ATOM 442 CD GLU A 29 -8.324 5.563 -2.128 1.00 1.49 C ATOM 443 OE1 GLU A 29 -7.644 6.501 -2.599 1.00 2.07 O ATOM 444 OE2 GLU A 29 -8.759 4.632 -2.834 1.00 1.60 O ATOM 0 H GLU A 29 -7.966 6.037 1.589 1.00 0.51 H new ATOM 0 HA GLU A 29 -10.227 7.689 1.560 1.00 0.72 H new ATOM 0 HB2 GLU A 29 -10.440 6.683 -0.830 1.00 0.85 H new ATOM 0 HB3 GLU A 29 -9.034 7.651 -0.434 1.00 0.85 H new ATOM 0 HG2 GLU A 29 -7.692 5.619 -0.087 1.00 1.25 H new ATOM 0 HG3 GLU A 29 -9.097 4.613 -0.377 1.00 1.25 H new ATOM 451 N ARG A 30 -10.903 4.462 1.232 1.00 0.75 N ATOM 452 CA ARG A 30 -11.972 3.470 1.184 1.00 0.92 C ATOM 453 C ARG A 30 -12.733 3.388 2.493 1.00 1.01 C ATOM 454 O ARG A 30 -13.961 3.453 2.497 1.00 1.17 O ATOM 455 CB ARG A 30 -11.416 2.083 0.843 1.00 0.95 C ATOM 456 CG ARG A 30 -10.735 2.002 -0.513 1.00 1.25 C ATOM 457 CD ARG A 30 -11.682 2.372 -1.636 1.00 1.86 C ATOM 458 NE ARG A 30 -11.174 3.489 -2.425 1.00 2.39 N ATOM 459 CZ ARG A 30 -11.940 4.357 -3.075 1.00 2.99 C ATOM 460 NH1 ARG A 30 -13.264 4.235 -3.058 1.00 3.23 N ATOM 461 NH2 ARG A 30 -11.370 5.348 -3.746 1.00 3.68 N ATOM 0 H ARG A 30 -9.974 4.075 1.067 1.00 0.75 H new ATOM 0 HA ARG A 30 -12.660 3.794 0.403 1.00 0.92 H new ATOM 0 HB2 ARG A 30 -10.703 1.790 1.613 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -12.231 1.360 0.872 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -9.873 2.669 -0.528 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -10.359 0.991 -0.672 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -11.833 1.508 -2.284 1.00 1.86 H new ATOM 0 HD3 ARG A 30 -12.655 2.633 -1.220 1.00 1.86 H new ATOM 0 HE ARG A 30 -10.163 3.611 -2.481 1.00 2.39 H new ATOM 0 HH11 ARG A 30 -13.699 3.470 -2.543 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -13.845 4.907 -3.560 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -10.354 5.437 -3.759 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -11.947 6.021 -4.249 1.00 3.68 H new ATOM 475 N TYR A 31 -12.017 3.242 3.603 1.00 0.98 N ATOM 476 CA TYR A 31 -12.682 3.066 4.879 1.00 1.16 C ATOM 477 C TYR A 31 -13.446 4.315 5.263 1.00 1.45 C ATOM 478 O TYR A 31 -14.632 4.221 5.592 1.00 1.82 O ATOM 479 CB TYR A 31 -11.708 2.653 5.977 1.00 1.06 C ATOM 480 CG TYR A 31 -11.748 1.168 6.227 1.00 0.98 C ATOM 481 CD1 TYR A 31 -11.499 0.266 5.205 1.00 0.84 C ATOM 482 CD2 TYR A 31 -12.005 0.672 7.494 1.00 1.52 C ATOM 483 CE1 TYR A 31 -11.509 -1.093 5.440 1.00 0.92 C ATOM 484 CE2 TYR A 31 -12.011 -0.685 7.740 1.00 1.59 C ATOM 485 CZ TYR A 31 -11.878 -1.571 6.662 1.00 1.15 C ATOM 486 OH TYR A 31 -11.763 -2.922 6.949 1.00 1.31 O ATOM 0 H TYR A 31 -10.998 3.242 3.642 1.00 0.98 H new ATOM 0 HA TYR A 31 -13.397 2.251 4.766 1.00 1.16 H new ATOM 0 HB2 TYR A 31 -10.697 2.948 5.696 1.00 1.06 H new ATOM 0 HB3 TYR A 31 -11.951 3.184 6.898 1.00 1.06 H new ATOM 0 HD1 TYR A 31 -11.294 0.632 4.210 1.00 0.84 H new ATOM 0 HD2 TYR A 31 -12.204 1.359 8.303 1.00 1.52 H new ATOM 0 HE1 TYR A 31 -11.224 -1.779 4.656 1.00 0.92 H new ATOM 0 HE2 TYR A 31 -12.117 -1.059 8.748 1.00 1.59 H new ATOM 0 HH TYR A 31 -12.069 -3.089 7.865 1.00 1.31 H new ATOM 496 N ASN A 32 -12.778 5.480 5.193 1.00 1.44 N ATOM 497 CA ASN A 32 -13.425 6.757 5.510 1.00 1.86 C ATOM 498 C ASN A 32 -12.411 7.894 5.602 1.00 1.63 C ATOM 499 O ASN A 32 -12.030 8.309 6.698 1.00 2.11 O ATOM 500 CB ASN A 32 -14.247 6.678 6.822 1.00 2.65 C ATOM 501 CG ASN A 32 -13.425 6.416 8.085 1.00 3.48 C ATOM 502 OD1 ASN A 32 -12.347 5.654 7.968 1.00 3.97 O flip ATOM 503 ND2 ASN A 32 -13.769 6.897 9.165 1.00 4.04 N flip ATOM 0 H ASN A 32 -11.798 5.560 4.921 1.00 1.44 H new ATOM 0 HA ASN A 32 -14.110 6.968 4.688 1.00 1.86 H new ATOM 0 HB2 ASN A 32 -14.792 7.614 6.949 1.00 2.65 H new ATOM 0 HB3 ASN A 32 -14.991 5.888 6.720 1.00 2.65 H new ATOM 0 HD21 ASN A 32 -14.604 7.480 9.221 1.00 4.04 H new ATOM 0 HD22 ASN A 32 -13.219 6.713 10.004 1.00 4.04 H new ATOM 510 N MET A 33 -11.957 8.409 4.461 1.00 1.33 N ATOM 511 CA MET A 33 -11.031 9.544 4.507 1.00 1.71 C ATOM 512 C MET A 33 -10.717 10.102 3.129 1.00 1.41 C ATOM 513 O MET A 33 -10.549 9.359 2.166 1.00 1.51 O ATOM 514 CB MET A 33 -9.725 9.139 5.208 1.00 2.55 C ATOM 515 CG MET A 33 -8.732 10.272 5.397 1.00 3.32 C ATOM 516 SD MET A 33 -7.314 9.774 6.393 1.00 4.25 S ATOM 517 CE MET A 33 -8.117 9.380 7.947 1.00 5.24 C ATOM 0 H MET A 33 -12.201 8.077 3.528 1.00 1.33 H new ATOM 0 HA MET A 33 -11.529 10.331 5.073 1.00 1.71 H new ATOM 0 HB2 MET A 33 -9.967 8.719 6.184 1.00 2.55 H new ATOM 0 HB3 MET A 33 -9.248 8.348 4.630 1.00 2.55 H new ATOM 0 HG2 MET A 33 -8.386 10.617 4.422 1.00 3.32 H new ATOM 0 HG3 MET A 33 -9.231 11.115 5.875 1.00 3.32 H new ATOM 0 HE1 MET A 33 -7.408 9.505 8.765 1.00 5.24 H new ATOM 0 HE2 MET A 33 -8.966 10.047 8.097 1.00 5.24 H new ATOM 0 HE3 MET A 33 -8.466 8.348 7.925 1.00 5.24 H new ATOM 527 N PRO A 34 -10.660 11.436 3.017 1.00 1.34 N ATOM 528 CA PRO A 34 -10.101 12.098 1.844 1.00 1.43 C ATOM 529 C PRO A 34 -8.579 11.946 1.816 1.00 1.29 C ATOM 530 O PRO A 34 -7.842 12.801 2.311 1.00 1.91 O ATOM 531 CB PRO A 34 -10.506 13.562 2.025 1.00 1.79 C ATOM 532 CG PRO A 34 -10.691 13.729 3.494 1.00 1.69 C ATOM 533 CD PRO A 34 -11.164 12.399 4.015 1.00 1.49 C ATOM 0 HA PRO A 34 -10.461 11.679 0.905 1.00 1.43 H new ATOM 0 HB2 PRO A 34 -9.737 14.235 1.644 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -11.424 13.788 1.483 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -9.757 14.024 3.972 1.00 1.69 H new ATOM 0 HG3 PRO A 34 -11.419 14.511 3.708 1.00 1.69 H new ATOM 0 HD2 PRO A 34 -10.765 12.193 5.008 1.00 1.49 H new ATOM 0 HD3 PRO A 34 -12.251 12.363 4.094 1.00 1.49 H new ATOM 541 N VAL A 35 -8.124 10.822 1.287 1.00 0.78 N ATOM 542 CA VAL A 35 -6.707 10.504 1.252 1.00 0.60 C ATOM 543 C VAL A 35 -6.032 11.197 0.081 1.00 0.73 C ATOM 544 O VAL A 35 -6.671 11.494 -0.929 1.00 1.16 O ATOM 545 CB VAL A 35 -6.492 8.982 1.153 1.00 0.70 C ATOM 546 CG1 VAL A 35 -6.773 8.518 -0.250 1.00 1.25 C ATOM 547 CG2 VAL A 35 -5.091 8.587 1.577 1.00 1.38 C ATOM 0 H VAL A 35 -8.723 10.108 0.872 1.00 0.78 H new ATOM 0 HA VAL A 35 -6.259 10.862 2.179 1.00 0.60 H new ATOM 0 HB VAL A 35 -7.187 8.495 1.837 1.00 0.70 H new ATOM 0 HG11 VAL A 35 -6.619 7.441 -0.315 1.00 1.25 H new ATOM 0 HG12 VAL A 35 -7.805 8.754 -0.511 1.00 1.25 H new ATOM 0 HG13 VAL A 35 -6.099 9.023 -0.942 1.00 1.25 H new ATOM 0 HG21 VAL A 35 -4.977 7.506 1.494 1.00 1.38 H new ATOM 0 HG22 VAL A 35 -4.363 9.079 0.932 1.00 1.38 H new ATOM 0 HG23 VAL A 35 -4.924 8.891 2.610 1.00 1.38 H new ATOM 557 N ILE A 36 -4.744 11.461 0.216 1.00 0.73 N ATOM 558 CA ILE A 36 -3.982 12.045 -0.866 1.00 0.96 C ATOM 559 C ILE A 36 -2.913 11.059 -1.317 1.00 0.82 C ATOM 560 O ILE A 36 -1.783 11.080 -0.823 1.00 0.79 O ATOM 561 CB ILE A 36 -3.328 13.388 -0.458 1.00 1.32 C ATOM 562 CG1 ILE A 36 -4.395 14.410 -0.069 1.00 1.56 C ATOM 563 CG2 ILE A 36 -2.455 13.948 -1.577 1.00 1.57 C ATOM 564 CD1 ILE A 36 -5.379 14.728 -1.179 1.00 2.20 C ATOM 0 H ILE A 36 -4.207 11.279 1.064 1.00 0.73 H new ATOM 0 HA ILE A 36 -4.668 12.256 -1.687 1.00 0.96 H new ATOM 0 HB ILE A 36 -2.691 13.192 0.404 1.00 1.32 H new ATOM 0 HG12 ILE A 36 -4.945 14.035 0.794 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -3.904 15.332 0.242 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -2.012 14.891 -1.256 1.00 1.57 H new ATOM 0 HG22 ILE A 36 -1.663 13.236 -1.812 1.00 1.57 H new ATOM 0 HG23 ILE A 36 -3.065 14.117 -2.464 1.00 1.57 H new ATOM 0 HD11 ILE A 36 -6.104 15.461 -0.824 1.00 2.20 H new ATOM 0 HD12 ILE A 36 -4.842 15.135 -2.036 1.00 2.20 H new ATOM 0 HD13 ILE A 36 -5.899 13.817 -1.476 1.00 2.20 H new ATOM 576 N ALA A 37 -3.314 10.142 -2.193 1.00 0.82 N ATOM 577 CA ALA A 37 -2.405 9.149 -2.761 1.00 0.81 C ATOM 578 C ALA A 37 -1.082 9.764 -3.198 1.00 0.90 C ATOM 579 O ALA A 37 -0.035 9.161 -3.012 1.00 0.79 O ATOM 580 CB ALA A 37 -3.066 8.435 -3.929 1.00 1.04 C ATOM 0 H ALA A 37 -4.274 10.066 -2.529 1.00 0.82 H new ATOM 0 HA ALA A 37 -2.183 8.426 -1.976 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -2.377 7.698 -4.342 1.00 1.04 H new ATOM 0 HB2 ALA A 37 -3.970 7.933 -3.584 1.00 1.04 H new ATOM 0 HB3 ALA A 37 -3.326 9.161 -4.699 1.00 1.04 H new ATOM 586 N GLU A 38 -1.135 10.972 -3.747 1.00 1.18 N ATOM 587 CA GLU A 38 0.068 11.658 -4.210 1.00 1.35 C ATOM 588 C GLU A 38 1.046 11.900 -3.064 1.00 1.26 C ATOM 589 O GLU A 38 2.254 11.728 -3.214 1.00 1.29 O ATOM 590 CB GLU A 38 -0.295 13.003 -4.836 1.00 1.71 C ATOM 591 CG GLU A 38 -1.215 12.904 -6.038 1.00 2.03 C ATOM 592 CD GLU A 38 -1.541 14.265 -6.608 1.00 2.46 C ATOM 593 OE1 GLU A 38 -0.745 14.784 -7.416 1.00 2.71 O ATOM 594 OE2 GLU A 38 -2.608 14.820 -6.264 1.00 2.74 O ATOM 0 H GLU A 38 -1.998 11.498 -3.883 1.00 1.18 H new ATOM 0 HA GLU A 38 0.542 11.016 -4.952 1.00 1.35 H new ATOM 0 HB2 GLU A 38 -0.771 13.626 -4.079 1.00 1.71 H new ATOM 0 HB3 GLU A 38 0.622 13.510 -5.136 1.00 1.71 H new ATOM 0 HG2 GLU A 38 -0.744 12.291 -6.807 1.00 2.03 H new ATOM 0 HG3 GLU A 38 -2.137 12.400 -5.749 1.00 2.03 H new ATOM 601 N ALA A 39 0.520 12.283 -1.913 1.00 1.23 N ATOM 602 CA ALA A 39 1.369 12.679 -0.803 1.00 1.29 C ATOM 603 C ALA A 39 1.889 11.464 -0.052 1.00 1.09 C ATOM 604 O ALA A 39 2.969 11.505 0.527 1.00 1.19 O ATOM 605 CB ALA A 39 0.654 13.644 0.131 1.00 1.45 C ATOM 0 H ALA A 39 -0.481 12.328 -1.724 1.00 1.23 H new ATOM 0 HA ALA A 39 2.228 13.207 -1.217 1.00 1.29 H new ATOM 0 HB1 ALA A 39 1.319 13.919 0.949 1.00 1.45 H new ATOM 0 HB2 ALA A 39 0.368 14.540 -0.420 1.00 1.45 H new ATOM 0 HB3 ALA A 39 -0.239 13.166 0.534 1.00 1.45 H new ATOM 611 N VAL A 40 1.130 10.376 -0.050 1.00 0.85 N ATOM 612 CA VAL A 40 1.659 9.118 0.448 1.00 0.71 C ATOM 613 C VAL A 40 2.622 8.534 -0.583 1.00 0.63 C ATOM 614 O VAL A 40 3.505 7.739 -0.266 1.00 0.65 O ATOM 615 CB VAL A 40 0.548 8.111 0.774 1.00 0.58 C ATOM 616 CG1 VAL A 40 1.113 6.951 1.578 1.00 1.14 C ATOM 617 CG2 VAL A 40 -0.576 8.794 1.540 1.00 0.98 C ATOM 0 H VAL A 40 0.166 10.340 -0.381 1.00 0.85 H new ATOM 0 HA VAL A 40 2.188 9.318 1.380 1.00 0.71 H new ATOM 0 HB VAL A 40 0.141 7.722 -0.159 1.00 0.58 H new ATOM 0 HG11 VAL A 40 0.316 6.243 1.804 1.00 1.14 H new ATOM 0 HG12 VAL A 40 1.890 6.451 0.999 1.00 1.14 H new ATOM 0 HG13 VAL A 40 1.539 7.327 2.508 1.00 1.14 H new ATOM 0 HG21 VAL A 40 -1.357 8.068 1.764 1.00 0.98 H new ATOM 0 HG22 VAL A 40 -0.185 9.205 2.470 1.00 0.98 H new ATOM 0 HG23 VAL A 40 -0.992 9.599 0.934 1.00 0.98 H new ATOM 627 N GLU A 41 2.449 8.969 -1.827 1.00 0.67 N ATOM 628 CA GLU A 41 3.340 8.596 -2.912 1.00 0.70 C ATOM 629 C GLU A 41 4.615 9.438 -2.858 1.00 0.78 C ATOM 630 O GLU A 41 5.636 9.066 -3.431 1.00 0.72 O ATOM 631 CB GLU A 41 2.633 8.782 -4.256 1.00 0.88 C ATOM 632 CG GLU A 41 3.381 8.208 -5.443 1.00 1.01 C ATOM 633 CD GLU A 41 2.669 8.473 -6.751 1.00 1.29 C ATOM 634 OE1 GLU A 41 1.648 7.809 -7.025 1.00 1.41 O ATOM 635 OE2 GLU A 41 3.132 9.347 -7.517 1.00 1.75 O ATOM 0 H GLU A 41 1.688 9.588 -2.107 1.00 0.67 H new ATOM 0 HA GLU A 41 3.613 7.546 -2.803 1.00 0.70 H new ATOM 0 HB2 GLU A 41 1.649 8.316 -4.202 1.00 0.88 H new ATOM 0 HB3 GLU A 41 2.473 9.847 -4.424 1.00 0.88 H new ATOM 0 HG2 GLU A 41 4.381 8.639 -5.482 1.00 1.01 H new ATOM 0 HG3 GLU A 41 3.502 7.133 -5.309 1.00 1.01 H new ATOM 642 N ARG A 42 4.550 10.585 -2.169 1.00 1.04 N ATOM 643 CA ARG A 42 5.718 11.441 -1.955 1.00 1.20 C ATOM 644 C ARG A 42 6.908 10.652 -1.420 1.00 1.08 C ATOM 645 O ARG A 42 8.059 10.898 -1.776 1.00 1.12 O ATOM 646 CB ARG A 42 5.386 12.535 -0.946 1.00 1.56 C ATOM 647 CG ARG A 42 4.347 13.519 -1.431 1.00 1.84 C ATOM 648 CD ARG A 42 4.822 14.239 -2.664 1.00 1.95 C ATOM 649 NE ARG A 42 4.224 13.711 -3.890 1.00 1.93 N ATOM 650 CZ ARG A 42 3.395 14.399 -4.675 1.00 2.25 C ATOM 651 NH1 ARG A 42 3.005 15.620 -4.332 1.00 2.86 N ATOM 652 NH2 ARG A 42 2.941 13.853 -5.796 1.00 2.43 N ATOM 0 H ARG A 42 3.692 10.941 -1.748 1.00 1.04 H new ATOM 0 HA ARG A 42 5.980 11.870 -2.922 1.00 1.20 H new ATOM 0 HB2 ARG A 42 5.032 12.071 -0.025 1.00 1.56 H new ATOM 0 HB3 ARG A 42 6.299 13.077 -0.699 1.00 1.56 H new ATOM 0 HG2 ARG A 42 3.417 12.994 -1.648 1.00 1.84 H new ATOM 0 HG3 ARG A 42 4.130 14.242 -0.644 1.00 1.84 H new ATOM 0 HD2 ARG A 42 4.584 15.299 -2.575 1.00 1.95 H new ATOM 0 HD3 ARG A 42 5.907 14.161 -2.731 1.00 1.95 H new ATOM 0 HE ARG A 42 4.456 12.756 -4.162 1.00 1.93 H new ATOM 0 HH11 ARG A 42 3.340 16.037 -3.463 1.00 2.86 H new ATOM 0 HH12 ARG A 42 2.371 16.141 -4.937 1.00 2.86 H new ATOM 0 HH21 ARG A 42 3.226 12.909 -6.055 1.00 2.43 H new ATOM 0 HH22 ARG A 42 2.307 14.378 -6.398 1.00 2.43 H new ATOM 666 N GLU A 43 6.598 9.700 -0.562 1.00 1.02 N ATOM 667 CA GLU A 43 7.611 8.907 0.129 1.00 1.15 C ATOM 668 C GLU A 43 7.820 7.565 -0.568 1.00 1.03 C ATOM 669 O GLU A 43 8.493 6.673 -0.045 1.00 1.43 O ATOM 670 CB GLU A 43 7.227 8.687 1.594 1.00 1.38 C ATOM 671 CG GLU A 43 5.955 7.879 1.793 1.00 1.70 C ATOM 672 CD GLU A 43 5.708 7.553 3.250 1.00 2.14 C ATOM 673 OE1 GLU A 43 6.500 6.796 3.843 1.00 2.63 O ATOM 674 OE2 GLU A 43 4.706 8.050 3.810 1.00 2.40 O ATOM 0 H GLU A 43 5.639 9.450 -0.320 1.00 1.02 H new ATOM 0 HA GLU A 43 8.548 9.463 0.097 1.00 1.15 H new ATOM 0 HB2 GLU A 43 8.048 8.180 2.100 1.00 1.38 H new ATOM 0 HB3 GLU A 43 7.106 9.657 2.075 1.00 1.38 H new ATOM 0 HG2 GLU A 43 5.106 8.437 1.398 1.00 1.70 H new ATOM 0 HG3 GLU A 43 6.021 6.953 1.221 1.00 1.70 H new ATOM 681 N GLN A 44 7.230 7.436 -1.746 1.00 0.74 N ATOM 682 CA GLN A 44 7.322 6.212 -2.525 1.00 0.80 C ATOM 683 C GLN A 44 8.435 6.326 -3.561 1.00 0.65 C ATOM 684 O GLN A 44 8.351 7.134 -4.484 1.00 0.70 O ATOM 685 CB GLN A 44 5.980 5.908 -3.204 1.00 0.97 C ATOM 686 CG GLN A 44 6.031 4.753 -4.196 1.00 1.65 C ATOM 687 CD GLN A 44 5.853 5.207 -5.636 1.00 2.74 C ATOM 688 OE1 GLN A 44 4.611 5.251 -6.095 1.00 3.44 O flip ATOM 689 NE2 GLN A 44 6.821 5.513 -6.330 1.00 3.29 N flip ATOM 0 H GLN A 44 6.677 8.172 -2.186 1.00 0.74 H new ATOM 0 HA GLN A 44 7.561 5.388 -1.853 1.00 0.80 H new ATOM 0 HB2 GLN A 44 5.240 5.681 -2.436 1.00 0.97 H new ATOM 0 HB3 GLN A 44 5.637 6.803 -3.723 1.00 0.97 H new ATOM 0 HG2 GLN A 44 6.986 4.237 -4.098 1.00 1.65 H new ATOM 0 HG3 GLN A 44 5.252 4.032 -3.948 1.00 1.65 H new ATOM 0 HE21 GLN A 44 7.763 5.466 -5.941 1.00 3.29 H new ATOM 0 HE22 GLN A 44 6.682 5.814 -7.295 1.00 3.29 H new ATOM 698 N PRO A 45 9.509 5.548 -3.397 1.00 0.69 N ATOM 699 CA PRO A 45 10.585 5.476 -4.377 1.00 0.75 C ATOM 700 C PRO A 45 10.220 4.548 -5.531 1.00 0.63 C ATOM 701 O PRO A 45 9.278 3.758 -5.423 1.00 0.61 O ATOM 702 CB PRO A 45 11.745 4.903 -3.567 1.00 0.96 C ATOM 703 CG PRO A 45 11.093 4.039 -2.542 1.00 1.08 C ATOM 704 CD PRO A 45 9.768 4.682 -2.229 1.00 0.87 C ATOM 0 HA PRO A 45 10.809 6.438 -4.837 1.00 0.75 H new ATOM 0 HB2 PRO A 45 12.424 4.328 -4.197 1.00 0.96 H new ATOM 0 HB3 PRO A 45 12.334 5.694 -3.103 1.00 0.96 H new ATOM 0 HG2 PRO A 45 10.954 3.026 -2.919 1.00 1.08 H new ATOM 0 HG3 PRO A 45 11.710 3.964 -1.647 1.00 1.08 H new ATOM 0 HD2 PRO A 45 8.982 3.937 -2.102 1.00 0.87 H new ATOM 0 HD3 PRO A 45 9.812 5.259 -1.306 1.00 0.87 H new ATOM 712 N GLU A 46 10.976 4.616 -6.618 1.00 0.63 N ATOM 713 CA GLU A 46 10.683 3.810 -7.795 1.00 0.62 C ATOM 714 C GLU A 46 10.973 2.344 -7.513 1.00 0.52 C ATOM 715 O GLU A 46 10.366 1.455 -8.116 1.00 0.54 O ATOM 716 CB GLU A 46 11.514 4.287 -8.991 1.00 0.73 C ATOM 717 CG GLU A 46 11.336 3.429 -10.233 1.00 0.80 C ATOM 718 CD GLU A 46 12.297 3.799 -11.343 1.00 1.16 C ATOM 719 OE1 GLU A 46 12.088 4.847 -11.988 1.00 1.64 O ATOM 720 OE2 GLU A 46 13.265 3.048 -11.575 1.00 1.48 O ATOM 0 H GLU A 46 11.794 5.219 -6.709 1.00 0.63 H new ATOM 0 HA GLU A 46 9.626 3.922 -8.036 1.00 0.62 H new ATOM 0 HB2 GLU A 46 11.240 5.315 -9.227 1.00 0.73 H new ATOM 0 HB3 GLU A 46 12.568 4.294 -8.712 1.00 0.73 H new ATOM 0 HG2 GLU A 46 11.479 2.381 -9.969 1.00 0.80 H new ATOM 0 HG3 GLU A 46 10.313 3.530 -10.595 1.00 0.80 H new ATOM 727 N HIS A 47 11.887 2.102 -6.580 1.00 0.48 N ATOM 728 CA HIS A 47 12.235 0.743 -6.185 1.00 0.47 C ATOM 729 C HIS A 47 10.973 -0.035 -5.819 1.00 0.35 C ATOM 730 O HIS A 47 10.846 -1.216 -6.137 1.00 0.43 O ATOM 731 CB HIS A 47 13.207 0.757 -5.000 1.00 0.56 C ATOM 732 CG HIS A 47 13.807 -0.585 -4.688 1.00 0.71 C ATOM 733 ND1 HIS A 47 15.148 -0.856 -4.817 1.00 1.18 N ATOM 734 CD2 HIS A 47 13.239 -1.735 -4.254 1.00 0.71 C ATOM 735 CE1 HIS A 47 15.378 -2.110 -4.484 1.00 1.22 C ATOM 736 NE2 HIS A 47 14.236 -2.670 -4.136 1.00 0.95 N ATOM 0 H HIS A 47 12.400 2.830 -6.083 1.00 0.48 H new ATOM 0 HA HIS A 47 12.724 0.253 -7.027 1.00 0.47 H new ATOM 0 HB2 HIS A 47 14.010 1.463 -5.210 1.00 0.56 H new ATOM 0 HB3 HIS A 47 12.683 1.124 -4.117 1.00 0.56 H new ATOM 0 HD2 HIS A 47 12.192 -1.888 -4.040 1.00 0.71 H new ATOM 0 HE1 HIS A 47 16.341 -2.598 -4.494 1.00 1.22 H new ATOM 0 HE2 HIS A 47 14.114 -3.636 -3.831 1.00 0.95 H new ATOM 745 N LEU A 48 10.040 0.637 -5.157 1.00 0.25 N ATOM 746 CA LEU A 48 8.755 0.036 -4.846 1.00 0.21 C ATOM 747 C LEU A 48 7.625 0.754 -5.575 1.00 0.27 C ATOM 748 O LEU A 48 6.505 0.722 -5.108 1.00 0.31 O ATOM 749 CB LEU A 48 8.428 0.079 -3.342 1.00 0.26 C ATOM 750 CG LEU A 48 9.190 -0.858 -2.394 1.00 0.27 C ATOM 751 CD1 LEU A 48 9.418 -2.211 -3.047 1.00 0.28 C ATOM 752 CD2 LEU A 48 10.489 -0.212 -1.969 1.00 0.26 C ATOM 0 H LEU A 48 10.151 1.596 -4.827 1.00 0.25 H new ATOM 0 HA LEU A 48 8.833 -1.002 -5.169 1.00 0.21 H new ATOM 0 HB2 LEU A 48 8.590 1.100 -2.998 1.00 0.26 H new ATOM 0 HB3 LEU A 48 7.364 -0.130 -3.229 1.00 0.26 H new ATOM 0 HG LEU A 48 8.591 -1.030 -1.500 1.00 0.27 H new ATOM 0 HD11 LEU A 48 9.959 -2.860 -2.359 1.00 0.28 H new ATOM 0 HD12 LEU A 48 8.457 -2.663 -3.292 1.00 0.28 H new ATOM 0 HD13 LEU A 48 10.001 -2.081 -3.959 1.00 0.28 H new ATOM 0 HD21 LEU A 48 11.025 -0.881 -1.296 1.00 0.26 H new ATOM 0 HD22 LEU A 48 11.102 -0.014 -2.848 1.00 0.26 H new ATOM 0 HD23 LEU A 48 10.278 0.726 -1.455 1.00 0.26 H new ATOM 764 N ARG A 49 7.890 1.414 -6.699 1.00 0.31 N ATOM 765 CA ARG A 49 6.804 2.099 -7.406 1.00 0.41 C ATOM 766 C ARG A 49 5.800 1.078 -7.937 1.00 0.41 C ATOM 767 O ARG A 49 4.588 1.202 -7.722 1.00 0.43 O ATOM 768 CB ARG A 49 7.306 2.992 -8.546 1.00 0.54 C ATOM 769 CG ARG A 49 6.176 3.800 -9.177 1.00 1.23 C ATOM 770 CD ARG A 49 6.673 5.029 -9.920 1.00 1.31 C ATOM 771 NE ARG A 49 7.312 4.709 -11.195 1.00 1.89 N ATOM 772 CZ ARG A 49 6.657 4.630 -12.357 1.00 2.35 C ATOM 773 NH1 ARG A 49 5.330 4.727 -12.386 1.00 2.52 N ATOM 774 NH2 ARG A 49 7.333 4.448 -13.486 1.00 3.17 N ATOM 0 H ARG A 49 8.811 1.491 -7.130 1.00 0.31 H new ATOM 0 HA ARG A 49 6.317 2.755 -6.684 1.00 0.41 H new ATOM 0 HB2 ARG A 49 8.069 3.671 -8.166 1.00 0.54 H new ATOM 0 HB3 ARG A 49 7.780 2.374 -9.309 1.00 0.54 H new ATOM 0 HG2 ARG A 49 5.622 3.163 -9.867 1.00 1.23 H new ATOM 0 HG3 ARG A 49 5.478 4.109 -8.399 1.00 1.23 H new ATOM 0 HD2 ARG A 49 5.834 5.702 -10.100 1.00 1.31 H new ATOM 0 HD3 ARG A 49 7.382 5.565 -9.289 1.00 1.31 H new ATOM 0 HE ARG A 49 8.317 4.536 -11.198 1.00 1.89 H new ATOM 0 HH11 ARG A 49 4.809 4.862 -11.519 1.00 2.52 H new ATOM 0 HH12 ARG A 49 4.834 4.666 -13.275 1.00 2.52 H new ATOM 0 HH21 ARG A 49 8.350 4.369 -13.465 1.00 3.17 H new ATOM 0 HH22 ARG A 49 6.835 4.387 -14.374 1.00 3.17 H new ATOM 788 N SER A 50 6.324 0.063 -8.612 1.00 0.42 N ATOM 789 CA SER A 50 5.512 -1.056 -9.070 1.00 0.44 C ATOM 790 C SER A 50 4.788 -1.686 -7.883 1.00 0.37 C ATOM 791 O SER A 50 3.588 -1.939 -7.925 1.00 0.36 O ATOM 792 CB SER A 50 6.388 -2.099 -9.767 1.00 0.48 C ATOM 793 OG SER A 50 7.038 -1.550 -10.902 1.00 1.37 O ATOM 0 H SER A 50 7.312 -0.008 -8.855 1.00 0.42 H new ATOM 0 HA SER A 50 4.775 -0.690 -9.785 1.00 0.44 H new ATOM 0 HB2 SER A 50 7.132 -2.478 -9.067 1.00 0.48 H new ATOM 0 HB3 SER A 50 5.775 -2.947 -10.071 1.00 0.48 H new ATOM 0 HG SER A 50 7.592 -2.238 -11.326 1.00 1.37 H new ATOM 799 N TRP A 51 5.545 -1.901 -6.824 1.00 0.33 N ATOM 800 CA TRP A 51 5.056 -2.490 -5.583 1.00 0.28 C ATOM 801 C TRP A 51 4.020 -1.607 -4.893 1.00 0.29 C ATOM 802 O TRP A 51 3.080 -2.121 -4.310 1.00 0.30 O ATOM 803 CB TRP A 51 6.296 -2.753 -4.716 1.00 0.25 C ATOM 804 CG TRP A 51 6.131 -2.862 -3.240 1.00 0.23 C ATOM 805 CD1 TRP A 51 5.912 -1.892 -2.291 1.00 0.23 C ATOM 806 CD2 TRP A 51 6.343 -4.053 -2.539 1.00 0.23 C ATOM 807 NE1 TRP A 51 5.926 -2.458 -1.050 1.00 0.25 N ATOM 808 CE2 TRP A 51 6.193 -3.784 -1.178 1.00 0.24 C ATOM 809 CE3 TRP A 51 6.623 -5.337 -2.953 1.00 0.25 C ATOM 810 CZ2 TRP A 51 6.335 -4.758 -0.218 1.00 0.27 C ATOM 811 CZ3 TRP A 51 6.770 -6.309 -2.016 1.00 0.27 C ATOM 812 CH2 TRP A 51 6.626 -6.025 -0.646 1.00 0.28 C ATOM 0 H TRP A 51 6.538 -1.668 -6.798 1.00 0.33 H new ATOM 0 HA TRP A 51 4.523 -3.422 -5.773 1.00 0.28 H new ATOM 0 HB2 TRP A 51 6.753 -3.679 -5.066 1.00 0.25 H new ATOM 0 HB3 TRP A 51 7.010 -1.952 -4.910 1.00 0.25 H new ATOM 0 HD1 TRP A 51 5.753 -0.844 -2.496 1.00 0.23 H new ATOM 0 HE1 TRP A 51 5.763 -1.967 -0.171 1.00 0.25 H new ATOM 0 HE3 TRP A 51 6.724 -5.566 -4.004 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 6.221 -4.532 0.832 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 7.001 -7.317 -2.328 1.00 0.27 H new ATOM 0 HH2 TRP A 51 6.747 -6.817 0.078 1.00 0.28 H new ATOM 823 N PHE A 52 4.205 -0.295 -4.937 1.00 0.32 N ATOM 824 CA PHE A 52 3.197 0.634 -4.443 1.00 0.34 C ATOM 825 C PHE A 52 1.872 0.363 -5.131 1.00 0.35 C ATOM 826 O PHE A 52 0.846 0.218 -4.469 1.00 0.35 O ATOM 827 CB PHE A 52 3.628 2.088 -4.675 1.00 0.35 C ATOM 828 CG PHE A 52 2.760 3.098 -3.973 1.00 0.37 C ATOM 829 CD1 PHE A 52 2.946 3.374 -2.628 1.00 0.38 C ATOM 830 CD2 PHE A 52 1.768 3.778 -4.659 1.00 0.44 C ATOM 831 CE1 PHE A 52 2.159 4.305 -1.981 1.00 0.41 C ATOM 832 CE2 PHE A 52 0.976 4.711 -4.016 1.00 0.47 C ATOM 833 CZ PHE A 52 1.172 4.973 -2.675 1.00 0.44 C ATOM 0 H PHE A 52 5.043 0.151 -5.310 1.00 0.32 H new ATOM 0 HA PHE A 52 3.084 0.484 -3.369 1.00 0.34 H new ATOM 0 HB2 PHE A 52 4.657 2.210 -4.338 1.00 0.35 H new ATOM 0 HB3 PHE A 52 3.617 2.294 -5.745 1.00 0.35 H new ATOM 0 HD1 PHE A 52 3.717 2.854 -2.079 1.00 0.38 H new ATOM 0 HD2 PHE A 52 1.611 3.577 -5.709 1.00 0.44 H new ATOM 0 HE1 PHE A 52 2.316 4.510 -0.932 1.00 0.41 H new ATOM 0 HE2 PHE A 52 0.205 5.234 -4.562 1.00 0.47 H new ATOM 0 HZ PHE A 52 0.553 5.700 -2.170 1.00 0.44 H new ATOM 843 N ARG A 53 1.905 0.276 -6.461 1.00 0.38 N ATOM 844 CA ARG A 53 0.711 -0.080 -7.226 1.00 0.40 C ATOM 845 C ARG A 53 0.144 -1.380 -6.713 1.00 0.34 C ATOM 846 O ARG A 53 -1.028 -1.477 -6.392 1.00 0.31 O ATOM 847 CB ARG A 53 1.001 -0.327 -8.692 1.00 0.46 C ATOM 848 CG ARG A 53 2.019 0.601 -9.316 1.00 0.86 C ATOM 849 CD ARG A 53 2.354 0.126 -10.711 1.00 1.50 C ATOM 850 NE ARG A 53 2.782 -1.276 -10.706 1.00 2.07 N ATOM 851 CZ ARG A 53 2.567 -2.129 -11.703 1.00 2.80 C ATOM 852 NH1 ARG A 53 1.926 -1.722 -12.795 1.00 3.09 N ATOM 853 NH2 ARG A 53 2.986 -3.392 -11.603 1.00 3.68 N ATOM 0 H ARG A 53 2.737 0.445 -7.026 1.00 0.38 H new ATOM 0 HA ARG A 53 0.029 0.763 -7.113 1.00 0.40 H new ATOM 0 HB2 ARG A 53 1.350 -1.353 -8.808 1.00 0.46 H new ATOM 0 HB3 ARG A 53 0.068 -0.243 -9.249 1.00 0.46 H new ATOM 0 HG2 ARG A 53 1.625 1.617 -9.352 1.00 0.86 H new ATOM 0 HG3 ARG A 53 2.921 0.630 -8.705 1.00 0.86 H new ATOM 0 HD2 ARG A 53 1.483 0.241 -11.356 1.00 1.50 H new ATOM 0 HD3 ARG A 53 3.145 0.749 -11.130 1.00 1.50 H new ATOM 0 HE ARG A 53 3.277 -1.620 -9.883 1.00 2.07 H new ATOM 0 HH11 ARG A 53 1.601 -0.758 -12.866 1.00 3.09 H new ATOM 0 HH12 ARG A 53 1.760 -2.374 -13.562 1.00 3.09 H new ATOM 0 HH21 ARG A 53 3.471 -3.703 -10.762 1.00 3.68 H new ATOM 0 HH22 ARG A 53 2.821 -4.046 -12.368 1.00 3.68 H new ATOM 867 N GLU A 54 1.010 -2.381 -6.653 1.00 0.33 N ATOM 868 CA GLU A 54 0.592 -3.742 -6.388 1.00 0.31 C ATOM 869 C GLU A 54 0.098 -3.911 -4.955 1.00 0.28 C ATOM 870 O GLU A 54 -0.753 -4.752 -4.667 1.00 0.28 O ATOM 871 CB GLU A 54 1.734 -4.701 -6.702 1.00 0.39 C ATOM 872 CG GLU A 54 2.185 -4.603 -8.148 1.00 1.11 C ATOM 873 CD GLU A 54 3.398 -5.443 -8.456 1.00 1.27 C ATOM 874 OE1 GLU A 54 3.407 -6.631 -8.074 1.00 1.64 O ATOM 875 OE2 GLU A 54 4.341 -4.929 -9.087 1.00 1.70 O ATOM 0 H GLU A 54 2.015 -2.270 -6.786 1.00 0.33 H new ATOM 0 HA GLU A 54 -0.251 -3.978 -7.038 1.00 0.31 H new ATOM 0 HB2 GLU A 54 2.577 -4.487 -6.045 1.00 0.39 H new ATOM 0 HB3 GLU A 54 1.417 -5.722 -6.491 1.00 0.39 H new ATOM 0 HG2 GLU A 54 1.365 -4.910 -8.798 1.00 1.11 H new ATOM 0 HG3 GLU A 54 2.405 -3.561 -8.382 1.00 1.11 H new ATOM 882 N ARG A 55 0.627 -3.095 -4.066 1.00 0.29 N ATOM 883 CA ARG A 55 0.164 -3.061 -2.695 1.00 0.31 C ATOM 884 C ARG A 55 -1.170 -2.341 -2.637 1.00 0.28 C ATOM 885 O ARG A 55 -2.081 -2.775 -1.935 1.00 0.28 O ATOM 886 CB ARG A 55 1.192 -2.381 -1.795 1.00 0.42 C ATOM 887 CG ARG A 55 2.131 -3.336 -1.067 1.00 0.95 C ATOM 888 CD ARG A 55 2.753 -4.376 -1.988 1.00 1.13 C ATOM 889 NE ARG A 55 1.894 -5.548 -2.158 1.00 1.01 N ATOM 890 CZ ARG A 55 2.012 -6.425 -3.153 1.00 1.16 C ATOM 891 NH1 ARG A 55 2.946 -6.270 -4.083 1.00 1.83 N ATOM 892 NH2 ARG A 55 1.188 -7.459 -3.220 1.00 1.56 N ATOM 0 H ARG A 55 1.383 -2.442 -4.271 1.00 0.29 H new ATOM 0 HA ARG A 55 0.034 -4.081 -2.332 1.00 0.31 H new ATOM 0 HB2 ARG A 55 1.788 -1.697 -2.399 1.00 0.42 H new ATOM 0 HB3 ARG A 55 0.665 -1.777 -1.056 1.00 0.42 H new ATOM 0 HG2 ARG A 55 2.924 -2.762 -0.588 1.00 0.95 H new ATOM 0 HG3 ARG A 55 1.581 -3.843 -0.274 1.00 0.95 H new ATOM 0 HD2 ARG A 55 2.948 -3.926 -2.962 1.00 1.13 H new ATOM 0 HD3 ARG A 55 3.715 -4.689 -1.583 1.00 1.13 H new ATOM 0 HE ARG A 55 1.157 -5.703 -1.470 1.00 1.01 H new ATOM 0 HH11 ARG A 55 3.582 -5.473 -4.040 1.00 1.83 H new ATOM 0 HH12 ARG A 55 3.028 -6.947 -4.841 1.00 1.83 H new ATOM 0 HH21 ARG A 55 0.465 -7.582 -2.511 1.00 1.56 H new ATOM 0 HH22 ARG A 55 1.276 -8.133 -3.981 1.00 1.56 H new ATOM 906 N LEU A 56 -1.289 -1.252 -3.397 1.00 0.29 N ATOM 907 CA LEU A 56 -2.576 -0.599 -3.584 1.00 0.28 C ATOM 908 C LEU A 56 -3.570 -1.620 -4.106 1.00 0.26 C ATOM 909 O LEU A 56 -4.698 -1.681 -3.651 1.00 0.29 O ATOM 910 CB LEU A 56 -2.483 0.561 -4.582 1.00 0.31 C ATOM 911 CG LEU A 56 -1.692 1.787 -4.129 1.00 0.33 C ATOM 912 CD1 LEU A 56 -1.624 2.804 -5.257 1.00 0.37 C ATOM 913 CD2 LEU A 56 -2.328 2.412 -2.897 1.00 0.34 C ATOM 0 H LEU A 56 -0.513 -0.809 -3.888 1.00 0.29 H new ATOM 0 HA LEU A 56 -2.897 -0.195 -2.624 1.00 0.28 H new ATOM 0 HB2 LEU A 56 -2.033 0.185 -5.501 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -3.495 0.880 -4.830 1.00 0.31 H new ATOM 0 HG LEU A 56 -0.681 1.472 -3.870 1.00 0.33 H new ATOM 0 HD11 LEU A 56 -1.059 3.676 -4.927 1.00 0.37 H new ATOM 0 HD12 LEU A 56 -1.131 2.357 -6.121 1.00 0.37 H new ATOM 0 HD13 LEU A 56 -2.633 3.109 -5.533 1.00 0.37 H new ATOM 0 HD21 LEU A 56 -1.749 3.283 -2.591 1.00 0.34 H new ATOM 0 HD22 LEU A 56 -3.348 2.717 -3.129 1.00 0.34 H new ATOM 0 HD23 LEU A 56 -2.343 1.684 -2.086 1.00 0.34 H new ATOM 925 N ILE A 57 -3.109 -2.439 -5.041 1.00 0.25 N ATOM 926 CA ILE A 57 -3.908 -3.473 -5.651 1.00 0.26 C ATOM 927 C ILE A 57 -4.510 -4.408 -4.600 1.00 0.27 C ATOM 928 O ILE A 57 -5.733 -4.508 -4.468 1.00 0.32 O ATOM 929 CB ILE A 57 -3.041 -4.265 -6.651 1.00 0.28 C ATOM 930 CG1 ILE A 57 -2.779 -3.426 -7.902 1.00 0.39 C ATOM 931 CG2 ILE A 57 -3.679 -5.583 -7.014 1.00 0.34 C ATOM 932 CD1 ILE A 57 -1.927 -4.122 -8.943 1.00 0.99 C ATOM 0 H ILE A 57 -2.154 -2.397 -5.397 1.00 0.25 H new ATOM 0 HA ILE A 57 -4.738 -3.005 -6.181 1.00 0.26 H new ATOM 0 HB ILE A 57 -2.088 -4.486 -6.170 1.00 0.28 H new ATOM 0 HG12 ILE A 57 -3.734 -3.154 -8.352 1.00 0.39 H new ATOM 0 HG13 ILE A 57 -2.289 -2.497 -7.608 1.00 0.39 H new ATOM 0 HG21 ILE A 57 -3.041 -6.114 -7.720 1.00 0.34 H new ATOM 0 HG22 ILE A 57 -3.805 -6.186 -6.115 1.00 0.34 H new ATOM 0 HG23 ILE A 57 -4.653 -5.403 -7.470 1.00 0.34 H new ATOM 0 HD11 ILE A 57 -1.787 -3.462 -9.799 1.00 0.99 H new ATOM 0 HD12 ILE A 57 -0.957 -4.369 -8.513 1.00 0.99 H new ATOM 0 HD13 ILE A 57 -2.424 -5.036 -9.267 1.00 0.99 H new ATOM 944 N ALA A 58 -3.646 -5.040 -3.815 1.00 0.28 N ATOM 945 CA ALA A 58 -4.081 -6.036 -2.839 1.00 0.34 C ATOM 946 C ALA A 58 -4.806 -5.398 -1.654 1.00 0.40 C ATOM 947 O ALA A 58 -5.797 -5.934 -1.155 1.00 0.48 O ATOM 948 CB ALA A 58 -2.892 -6.848 -2.357 1.00 0.40 C ATOM 0 H ALA A 58 -2.639 -4.881 -3.834 1.00 0.28 H new ATOM 0 HA ALA A 58 -4.791 -6.697 -3.336 1.00 0.34 H new ATOM 0 HB1 ALA A 58 -3.227 -7.588 -1.630 1.00 0.40 H new ATOM 0 HB2 ALA A 58 -2.430 -7.355 -3.204 1.00 0.40 H new ATOM 0 HB3 ALA A 58 -2.164 -6.185 -1.891 1.00 0.40 H new ATOM 954 N HIS A 59 -4.323 -4.246 -1.215 1.00 0.40 N ATOM 955 CA HIS A 59 -4.880 -3.587 -0.041 1.00 0.50 C ATOM 956 C HIS A 59 -6.180 -2.874 -0.393 1.00 0.55 C ATOM 957 O HIS A 59 -7.030 -2.669 0.467 1.00 0.65 O ATOM 958 CB HIS A 59 -3.880 -2.611 0.594 1.00 0.55 C ATOM 959 CG HIS A 59 -2.662 -3.274 1.184 1.00 0.64 C ATOM 960 ND1 HIS A 59 -2.722 -4.277 2.129 1.00 0.90 N ATOM 961 CD2 HIS A 59 -1.342 -3.058 0.962 1.00 0.73 C ATOM 962 CE1 HIS A 59 -1.499 -4.646 2.459 1.00 0.95 C ATOM 963 NE2 HIS A 59 -0.640 -3.922 1.768 1.00 0.82 N ATOM 0 H HIS A 59 -3.548 -3.748 -1.652 1.00 0.40 H new ATOM 0 HA HIS A 59 -5.094 -4.359 0.698 1.00 0.50 H new ATOM 0 HB2 HIS A 59 -3.560 -1.893 -0.161 1.00 0.55 H new ATOM 0 HB3 HIS A 59 -4.387 -2.046 1.376 1.00 0.55 H new ATOM 0 HD2 HIS A 59 -0.919 -2.338 0.277 1.00 0.73 H new ATOM 0 HE1 HIS A 59 -1.244 -5.413 3.175 1.00 0.95 H new ATOM 0 HE2 HIS A 59 0.376 -3.992 1.823 1.00 0.82 H new ATOM 972 N ARG A 60 -6.336 -2.481 -1.657 1.00 0.52 N ATOM 973 CA ARG A 60 -7.612 -1.944 -2.120 1.00 0.64 C ATOM 974 C ARG A 60 -8.632 -3.065 -2.166 1.00 0.65 C ATOM 975 O ARG A 60 -9.783 -2.881 -1.784 1.00 0.78 O ATOM 976 CB ARG A 60 -7.494 -1.287 -3.497 1.00 0.73 C ATOM 977 CG ARG A 60 -8.781 -0.637 -3.978 1.00 1.22 C ATOM 978 CD ARG A 60 -8.626 -0.060 -5.376 1.00 1.44 C ATOM 979 NE ARG A 60 -7.616 0.999 -5.430 1.00 1.87 N ATOM 980 CZ ARG A 60 -6.959 1.351 -6.537 1.00 2.56 C ATOM 981 NH1 ARG A 60 -7.212 0.748 -7.694 1.00 2.86 N ATOM 982 NH2 ARG A 60 -6.052 2.319 -6.489 1.00 3.46 N ATOM 0 H ARG A 60 -5.606 -2.524 -2.368 1.00 0.52 H new ATOM 0 HA ARG A 60 -7.930 -1.171 -1.421 1.00 0.64 H new ATOM 0 HB2 ARG A 60 -6.707 -0.533 -3.463 1.00 0.73 H new ATOM 0 HB3 ARG A 60 -7.184 -2.039 -4.223 1.00 0.73 H new ATOM 0 HG2 ARG A 60 -9.585 -1.373 -3.974 1.00 1.22 H new ATOM 0 HG3 ARG A 60 -9.070 0.155 -3.287 1.00 1.22 H new ATOM 0 HD2 ARG A 60 -8.351 -0.857 -6.067 1.00 1.44 H new ATOM 0 HD3 ARG A 60 -9.584 0.337 -5.711 1.00 1.44 H new ATOM 0 HE ARG A 60 -7.401 1.499 -4.567 1.00 1.87 H new ATOM 0 HH11 ARG A 60 -7.914 0.009 -7.741 1.00 2.86 H new ATOM 0 HH12 ARG A 60 -6.705 1.024 -8.535 1.00 2.86 H new ATOM 0 HH21 ARG A 60 -5.858 2.793 -5.607 1.00 3.46 H new ATOM 0 HH22 ARG A 60 -5.549 2.589 -7.334 1.00 3.46 H new ATOM 996 N LEU A 61 -8.193 -4.238 -2.624 1.00 0.58 N ATOM 997 CA LEU A 61 -9.027 -5.434 -2.579 1.00 0.67 C ATOM 998 C LEU A 61 -9.372 -5.775 -1.130 1.00 0.70 C ATOM 999 O LEU A 61 -10.425 -6.352 -0.842 1.00 0.82 O ATOM 1000 CB LEU A 61 -8.312 -6.616 -3.240 1.00 0.70 C ATOM 1001 CG LEU A 61 -7.992 -6.440 -4.727 1.00 1.19 C ATOM 1002 CD1 LEU A 61 -7.256 -7.659 -5.259 1.00 1.83 C ATOM 1003 CD2 LEU A 61 -9.265 -6.192 -5.523 1.00 1.81 C ATOM 0 H LEU A 61 -7.268 -4.383 -3.028 1.00 0.58 H new ATOM 0 HA LEU A 61 -9.947 -5.236 -3.129 1.00 0.67 H new ATOM 0 HB2 LEU A 61 -7.381 -6.801 -2.705 1.00 0.70 H new ATOM 0 HB3 LEU A 61 -8.930 -7.506 -3.121 1.00 0.70 H new ATOM 0 HG LEU A 61 -7.345 -5.570 -4.840 1.00 1.19 H new ATOM 0 HD11 LEU A 61 -7.036 -7.518 -6.317 1.00 1.83 H new ATOM 0 HD12 LEU A 61 -6.324 -7.790 -4.709 1.00 1.83 H new ATOM 0 HD13 LEU A 61 -7.879 -8.544 -5.133 1.00 1.83 H new ATOM 0 HD21 LEU A 61 -9.017 -6.069 -6.577 1.00 1.81 H new ATOM 0 HD22 LEU A 61 -9.939 -7.041 -5.405 1.00 1.81 H new ATOM 0 HD23 LEU A 61 -9.752 -5.288 -5.158 1.00 1.81 H new ATOM 1015 N ALA A 62 -8.473 -5.420 -0.220 1.00 0.67 N ATOM 1016 CA ALA A 62 -8.716 -5.616 1.204 1.00 0.83 C ATOM 1017 C ALA A 62 -9.669 -4.558 1.767 1.00 0.94 C ATOM 1018 O ALA A 62 -10.449 -4.842 2.675 1.00 1.16 O ATOM 1019 CB ALA A 62 -7.402 -5.608 1.970 1.00 0.89 C ATOM 0 H ALA A 62 -7.572 -4.996 -0.442 1.00 0.67 H new ATOM 0 HA ALA A 62 -9.194 -6.588 1.327 1.00 0.83 H new ATOM 0 HB1 ALA A 62 -7.599 -5.755 3.032 1.00 0.89 H new ATOM 0 HB2 ALA A 62 -6.763 -6.412 1.605 1.00 0.89 H new ATOM 0 HB3 ALA A 62 -6.901 -4.651 1.823 1.00 0.89 H new ATOM 1025 N SER A 63 -9.617 -3.345 1.221 1.00 0.87 N ATOM 1026 CA SER A 63 -10.396 -2.231 1.763 1.00 1.05 C ATOM 1027 C SER A 63 -11.811 -2.148 1.186 1.00 1.16 C ATOM 1028 O SER A 63 -12.721 -1.730 1.885 1.00 1.33 O ATOM 1029 CB SER A 63 -9.653 -0.912 1.550 1.00 1.09 C ATOM 1030 OG SER A 63 -9.032 -0.875 0.280 1.00 1.62 O ATOM 0 H SER A 63 -9.048 -3.108 0.409 1.00 0.87 H new ATOM 0 HA SER A 63 -10.509 -2.419 2.831 1.00 1.05 H new ATOM 0 HB2 SER A 63 -10.351 -0.080 1.641 1.00 1.09 H new ATOM 0 HB3 SER A 63 -8.902 -0.785 2.329 1.00 1.09 H new ATOM 0 HG SER A 63 -8.150 -1.298 0.335 1.00 1.62 H new