USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 301 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 11 LYS NZ :NH3+ -161:sc= -0.0277 (180deg=-0.287) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.477 X(o=-0.48,f=-0.051) USER MOD Single : A 17 THR OG1 : rot -25:sc= 0.378 USER MOD Single : A 19 MET CE :methyl 177:sc= -0.413 (180deg=-0.483) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -126:sc= -1.33 (180deg=-3.49!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.899 USER MOD Single : A 28 GLN : amide:sc= -0.133 K(o=-0.13,f=-1) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0.7 K(o=0.7,f=-1.4) USER MOD Single : A 35 ASN : amide:sc= -3.68! C(o=-3.7!,f=-11!) USER MOD Single : A 36 ASN : amide:sc= -2.79! C(o=-2.8!,f=-11!) USER MOD Single : A 42 ASN : amide:sc= -8.11! K(o=-8.1!,f=-2.3) USER MOD Single : A 46 THR OG1 : rot 10:sc= 0.701 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.991 3.933 5.972 1.00 0.00 N ATOM 67 CA VAL A 8 11.284 3.505 4.771 1.00 0.00 C ATOM 68 C VAL A 8 12.013 3.961 3.512 1.00 0.00 C ATOM 69 O VAL A 8 12.724 4.966 3.524 1.00 0.00 O ATOM 70 CB VAL A 8 9.844 4.050 4.743 1.00 0.00 C ATOM 71 CG1 VAL A 8 9.836 5.552 4.981 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.170 3.707 3.423 1.00 0.00 C ATOM 0 HA VAL A 8 11.252 2.416 4.794 1.00 0.00 H new ATOM 0 HB VAL A 8 9.280 3.577 5.546 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.810 5.919 4.958 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.277 5.769 5.954 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.416 6.047 4.202 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.153 4.100 3.421 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.732 4.151 2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.141 2.624 3.300 1.00 0.00 H new ATOM 82 N ASP A 9 11.831 3.217 2.427 1.00 0.00 N ATOM 83 CA ASP A 9 12.470 3.546 1.158 1.00 0.00 C ATOM 84 C ASP A 9 11.580 4.462 0.323 1.00 0.00 C ATOM 85 O ASP A 9 10.682 3.998 -0.379 1.00 0.00 O ATOM 86 CB ASP A 9 12.786 2.270 0.376 1.00 0.00 C ATOM 87 CG ASP A 9 13.505 2.553 -0.928 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.320 3.498 -0.962 1.00 0.00 O ATOM 89 OD2 ASP A 9 13.252 1.831 -1.915 1.00 0.00 O ATOM 0 H ASP A 9 11.246 2.382 2.400 1.00 0.00 H new ATOM 0 HA ASP A 9 13.401 4.071 1.373 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.401 1.613 0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.859 1.736 0.168 1.00 0.00 H new ATOM 94 N GLU A 10 11.837 5.763 0.406 1.00 0.00 N ATOM 95 CA GLU A 10 11.057 6.744 -0.341 1.00 0.00 C ATOM 96 C GLU A 10 10.804 6.265 -1.768 1.00 0.00 C ATOM 97 O GLU A 10 9.668 6.269 -2.244 1.00 0.00 O ATOM 98 CB GLU A 10 11.781 8.092 -0.366 1.00 0.00 C ATOM 99 CG GLU A 10 11.384 9.016 0.773 1.00 0.00 C ATOM 100 CD GLU A 10 12.241 10.266 0.836 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.452 10.142 1.115 1.00 0.00 O ATOM 102 OE2 GLU A 10 11.700 11.367 0.605 1.00 0.00 O ATOM 0 H GLU A 10 12.578 6.163 0.982 1.00 0.00 H new ATOM 0 HA GLU A 10 10.097 6.864 0.160 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.856 7.918 -0.324 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.575 8.588 -1.314 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.339 9.302 0.656 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.464 8.477 1.717 1.00 0.00 H new ATOM 109 N LYS A 11 11.869 5.852 -2.445 1.00 0.00 N ATOM 110 CA LYS A 11 11.765 5.368 -3.817 1.00 0.00 C ATOM 111 C LYS A 11 10.609 4.383 -3.960 1.00 0.00 C ATOM 112 O LYS A 11 9.821 4.469 -4.900 1.00 0.00 O ATOM 113 CB LYS A 11 13.074 4.702 -4.246 1.00 0.00 C ATOM 114 CG LYS A 11 14.144 5.687 -4.681 1.00 0.00 C ATOM 115 CD LYS A 11 13.825 6.294 -6.038 1.00 0.00 C ATOM 116 CE LYS A 11 14.716 7.489 -6.337 1.00 0.00 C ATOM 117 NZ LYS A 11 14.421 8.640 -5.439 1.00 0.00 N ATOM 0 H LYS A 11 12.816 5.842 -2.066 1.00 0.00 H new ATOM 0 HA LYS A 11 11.572 6.224 -4.464 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.457 4.105 -3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.870 4.014 -5.067 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.233 6.480 -3.939 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.109 5.182 -4.725 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.953 5.540 -6.814 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.780 6.603 -6.063 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.761 7.200 -6.225 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.579 7.794 -7.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.796 9.514 -5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.392 8.729 -5.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.868 8.482 -4.514 1.00 0.00 H new ATOM 131 N ALA A 12 10.515 3.448 -3.019 1.00 0.00 N ATOM 132 CA ALA A 12 9.454 2.449 -3.039 1.00 0.00 C ATOM 133 C ALA A 12 8.110 3.068 -2.670 1.00 0.00 C ATOM 134 O ALA A 12 7.079 2.736 -3.257 1.00 0.00 O ATOM 135 CB ALA A 12 9.788 1.306 -2.093 1.00 0.00 C ATOM 0 H ALA A 12 11.161 3.362 -2.234 1.00 0.00 H new ATOM 0 HA ALA A 12 9.377 2.056 -4.053 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.987 0.567 -2.118 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.723 0.839 -2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.894 1.692 -1.079 1.00 0.00 H new ATOM 141 N LEU A 13 8.127 3.969 -1.694 1.00 0.00 N ATOM 142 CA LEU A 13 6.909 4.635 -1.246 1.00 0.00 C ATOM 143 C LEU A 13 6.242 5.383 -2.396 1.00 0.00 C ATOM 144 O LEU A 13 5.109 5.083 -2.772 1.00 0.00 O ATOM 145 CB LEU A 13 7.225 5.606 -0.106 1.00 0.00 C ATOM 146 CG LEU A 13 6.147 6.643 0.210 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.174 6.104 1.247 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.780 7.940 0.692 1.00 0.00 C ATOM 0 H LEU A 13 8.971 4.255 -1.198 1.00 0.00 H new ATOM 0 HA LEU A 13 6.219 3.872 -0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.418 5.025 0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.148 6.133 -0.349 1.00 0.00 H new ATOM 0 HG LEU A 13 5.591 6.851 -0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.414 6.856 1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.695 5.203 0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.714 5.866 2.163 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.998 8.667 0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.361 7.748 1.594 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.435 8.336 -0.084 1.00 0.00 H new ATOM 160 N LYS A 14 6.954 6.357 -2.953 1.00 0.00 N ATOM 161 CA LYS A 14 6.433 7.146 -4.063 1.00 0.00 C ATOM 162 C LYS A 14 5.805 6.247 -5.122 1.00 0.00 C ATOM 163 O LYS A 14 4.682 6.486 -5.567 1.00 0.00 O ATOM 164 CB LYS A 14 7.551 7.984 -4.688 1.00 0.00 C ATOM 165 CG LYS A 14 7.144 8.676 -5.977 1.00 0.00 C ATOM 166 CD LYS A 14 6.478 10.014 -5.705 1.00 0.00 C ATOM 167 CE LYS A 14 7.501 11.134 -5.591 1.00 0.00 C ATOM 168 NZ LYS A 14 6.983 12.280 -4.794 1.00 0.00 N ATOM 0 H LYS A 14 7.893 6.619 -2.654 1.00 0.00 H new ATOM 0 HA LYS A 14 5.662 7.811 -3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.876 8.736 -3.969 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.409 7.341 -4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.023 8.827 -6.603 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.461 8.035 -6.535 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.776 10.242 -6.507 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.900 9.953 -4.783 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.409 10.750 -5.127 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.774 11.479 -6.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.710 13.022 -4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.131 12.663 -5.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.746 11.957 -3.834 1.00 0.00 H new ATOM 182 N HIS A 15 6.535 5.210 -5.522 1.00 0.00 N ATOM 183 CA HIS A 15 6.047 4.274 -6.528 1.00 0.00 C ATOM 184 C HIS A 15 4.617 3.842 -6.219 1.00 0.00 C ATOM 185 O HIS A 15 3.791 3.706 -7.123 1.00 0.00 O ATOM 186 CB HIS A 15 6.958 3.048 -6.598 1.00 0.00 C ATOM 187 CG HIS A 15 6.624 2.117 -7.722 1.00 0.00 C ATOM 188 ND1 HIS A 15 7.114 2.274 -9.002 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.844 1.011 -7.754 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.649 1.307 -9.771 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.876 0.526 -9.038 1.00 0.00 N ATOM 0 H HIS A 15 7.466 4.997 -5.165 1.00 0.00 H new ATOM 0 HA HIS A 15 6.055 4.779 -7.494 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.991 3.379 -6.706 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.894 2.504 -5.656 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.298 0.589 -6.924 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.864 1.177 -10.821 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.383 -0.302 -9.372 1.00 0.00 H new ATOM 200 N ILE A 16 4.332 3.626 -4.940 1.00 0.00 N ATOM 201 CA ILE A 16 3.001 3.210 -4.513 1.00 0.00 C ATOM 202 C ILE A 16 2.032 4.387 -4.507 1.00 0.00 C ATOM 203 O ILE A 16 1.031 4.386 -5.224 1.00 0.00 O ATOM 204 CB ILE A 16 3.032 2.578 -3.109 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.940 1.346 -3.100 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.625 2.208 -2.664 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.418 0.958 -1.718 1.00 0.00 C ATOM 0 H ILE A 16 5.005 3.732 -4.181 1.00 0.00 H new ATOM 0 HA ILE A 16 2.659 2.465 -5.231 1.00 0.00 H new ATOM 0 HB ILE A 16 3.435 3.308 -2.407 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.403 0.505 -3.539 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.805 1.538 -3.734 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.663 1.762 -1.670 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.005 3.104 -2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.198 1.492 -3.366 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.056 0.077 -1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.983 1.783 -1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.559 0.734 -1.085 1.00 0.00 H new ATOM 219 N THR A 17 2.338 5.394 -3.694 1.00 0.00 N ATOM 220 CA THR A 17 1.495 6.578 -3.595 1.00 0.00 C ATOM 221 C THR A 17 0.885 6.934 -4.945 1.00 0.00 C ATOM 222 O THR A 17 -0.252 7.398 -5.020 1.00 0.00 O ATOM 223 CB THR A 17 2.288 7.789 -3.067 1.00 0.00 C ATOM 224 OG1 THR A 17 3.390 8.069 -3.937 1.00 0.00 O ATOM 225 CG2 THR A 17 2.800 7.529 -1.659 1.00 0.00 C ATOM 0 H THR A 17 3.163 5.412 -3.095 1.00 0.00 H new ATOM 0 HA THR A 17 0.697 6.340 -2.891 1.00 0.00 H new ATOM 0 HB THR A 17 1.619 8.649 -3.039 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.644 7.253 -4.417 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.357 8.398 -1.308 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.957 7.345 -0.993 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.454 6.657 -1.665 1.00 0.00 H new ATOM 233 N GLU A 18 1.648 6.713 -6.011 1.00 0.00 N ATOM 234 CA GLU A 18 1.181 7.011 -7.360 1.00 0.00 C ATOM 235 C GLU A 18 -0.183 6.376 -7.616 1.00 0.00 C ATOM 236 O GLU A 18 -1.108 7.037 -8.088 1.00 0.00 O ATOM 237 CB GLU A 18 2.191 6.511 -8.395 1.00 0.00 C ATOM 238 CG GLU A 18 3.495 7.289 -8.398 1.00 0.00 C ATOM 239 CD GLU A 18 3.446 8.507 -9.300 1.00 0.00 C ATOM 240 OE1 GLU A 18 2.812 9.509 -8.908 1.00 0.00 O ATOM 241 OE2 GLU A 18 4.041 8.459 -10.397 1.00 0.00 O ATOM 0 H GLU A 18 2.592 6.329 -5.967 1.00 0.00 H new ATOM 0 HA GLU A 18 1.082 8.093 -7.452 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.405 5.460 -8.203 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.741 6.568 -9.386 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.728 7.604 -7.381 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.304 6.634 -8.722 1.00 0.00 H new ATOM 248 N MET A 19 -0.299 5.090 -7.301 1.00 0.00 N ATOM 249 CA MET A 19 -1.550 4.366 -7.496 1.00 0.00 C ATOM 250 C MET A 19 -2.689 5.032 -6.730 1.00 0.00 C ATOM 251 O MET A 19 -3.848 4.960 -7.136 1.00 0.00 O ATOM 252 CB MET A 19 -1.398 2.912 -7.045 1.00 0.00 C ATOM 253 CG MET A 19 -0.859 1.993 -8.129 1.00 0.00 C ATOM 254 SD MET A 19 -0.995 0.249 -7.691 1.00 0.00 S ATOM 255 CE MET A 19 0.679 -0.309 -8.000 1.00 0.00 C ATOM 0 H MET A 19 0.457 4.528 -6.910 1.00 0.00 H new ATOM 0 HA MET A 19 -1.790 4.386 -8.559 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.731 2.875 -6.184 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.367 2.540 -6.713 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.402 2.174 -9.057 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.187 2.236 -8.319 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.769 -1.360 -7.724 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.913 -0.190 -9.058 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.375 0.283 -7.406 1.00 0.00 H new ATOM 265 N GLY A 20 -2.350 5.680 -5.620 1.00 0.00 N ATOM 266 CA GLY A 20 -3.356 6.348 -4.815 1.00 0.00 C ATOM 267 C GLY A 20 -3.436 5.792 -3.407 1.00 0.00 C ATOM 268 O GLY A 20 -4.450 5.213 -3.018 1.00 0.00 O ATOM 0 H GLY A 20 -1.397 5.754 -5.264 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.131 7.414 -4.769 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.328 6.248 -5.298 1.00 0.00 H new ATOM 272 N PHE A 21 -2.364 5.967 -2.642 1.00 0.00 N ATOM 273 CA PHE A 21 -2.316 5.476 -1.270 1.00 0.00 C ATOM 274 C PHE A 21 -1.866 6.577 -0.313 1.00 0.00 C ATOM 275 O PHE A 21 -1.084 7.453 -0.682 1.00 0.00 O ATOM 276 CB PHE A 21 -1.370 4.278 -1.167 1.00 0.00 C ATOM 277 CG PHE A 21 -1.991 2.984 -1.609 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.711 2.206 -0.717 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.854 2.545 -2.916 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.285 1.015 -1.120 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.426 1.355 -3.325 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.141 0.588 -2.426 1.00 0.00 C ATOM 0 H PHE A 21 -1.517 6.445 -2.949 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.321 5.162 -0.988 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.484 4.472 -1.772 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.035 4.177 -0.135 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.825 2.534 0.306 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.294 3.139 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.845 0.419 -0.415 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.314 1.025 -4.347 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.586 -0.343 -2.743 1.00 0.00 H new ATOM 292 N SER A 22 -2.367 6.525 0.917 1.00 0.00 N ATOM 293 CA SER A 22 -2.021 7.519 1.926 1.00 0.00 C ATOM 294 C SER A 22 -0.535 7.454 2.265 1.00 0.00 C ATOM 295 O SER A 22 -0.015 6.400 2.633 1.00 0.00 O ATOM 296 CB SER A 22 -2.854 7.305 3.190 1.00 0.00 C ATOM 297 OG SER A 22 -4.123 7.926 3.077 1.00 0.00 O ATOM 0 H SER A 22 -3.014 5.805 1.239 1.00 0.00 H new ATOM 0 HA SER A 22 -2.240 8.506 1.518 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.983 6.237 3.368 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.323 7.710 4.052 1.00 0.00 H new ATOM 0 HG SER A 22 -4.636 7.773 3.898 1.00 0.00 H new ATOM 303 N LYS A 23 0.144 8.589 2.139 1.00 0.00 N ATOM 304 CA LYS A 23 1.571 8.665 2.433 1.00 0.00 C ATOM 305 C LYS A 23 1.895 7.951 3.742 1.00 0.00 C ATOM 306 O LYS A 23 2.851 7.180 3.818 1.00 0.00 O ATOM 307 CB LYS A 23 2.020 10.125 2.511 1.00 0.00 C ATOM 308 CG LYS A 23 3.510 10.316 2.291 1.00 0.00 C ATOM 309 CD LYS A 23 3.881 10.167 0.825 1.00 0.00 C ATOM 310 CE LYS A 23 3.366 11.335 -0.002 1.00 0.00 C ATOM 311 NZ LYS A 23 1.971 11.110 -0.471 1.00 0.00 N ATOM 0 H LYS A 23 -0.271 9.470 1.835 1.00 0.00 H new ATOM 0 HA LYS A 23 2.110 8.169 1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.474 10.704 1.766 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.751 10.527 3.488 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.807 11.304 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.063 9.586 2.883 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.965 10.101 0.728 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.469 9.235 0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.406 12.247 0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.018 11.487 -0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.929 11.225 -1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.671 10.147 -0.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.337 11.800 -0.020 1.00 0.00 H new ATOM 325 N GLU A 24 1.092 8.213 4.768 1.00 0.00 N ATOM 326 CA GLU A 24 1.294 7.595 6.073 1.00 0.00 C ATOM 327 C GLU A 24 1.050 6.090 6.006 1.00 0.00 C ATOM 328 O GLU A 24 1.763 5.306 6.631 1.00 0.00 O ATOM 329 CB GLU A 24 0.366 8.228 7.112 1.00 0.00 C ATOM 330 CG GLU A 24 -1.108 7.965 6.851 1.00 0.00 C ATOM 331 CD GLU A 24 -2.004 9.044 7.428 1.00 0.00 C ATOM 332 OE1 GLU A 24 -2.026 10.160 6.868 1.00 0.00 O ATOM 333 OE2 GLU A 24 -2.682 8.772 8.441 1.00 0.00 O ATOM 0 H GLU A 24 0.296 8.849 4.721 1.00 0.00 H new ATOM 0 HA GLU A 24 2.329 7.765 6.370 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.625 7.846 8.099 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.537 9.304 7.132 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.276 7.895 5.776 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.383 7.002 7.280 1.00 0.00 H new ATOM 340 N ALA A 25 0.036 5.695 5.243 1.00 0.00 N ATOM 341 CA ALA A 25 -0.303 4.285 5.093 1.00 0.00 C ATOM 342 C ALA A 25 0.830 3.517 4.421 1.00 0.00 C ATOM 343 O ALA A 25 1.348 2.547 4.973 1.00 0.00 O ATOM 344 CB ALA A 25 -1.591 4.134 4.297 1.00 0.00 C ATOM 0 H ALA A 25 -0.565 6.331 4.719 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.452 3.864 6.087 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.832 3.076 4.193 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.403 4.642 4.818 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.462 4.576 3.309 1.00 0.00 H new ATOM 350 N SER A 26 1.210 3.958 3.226 1.00 0.00 N ATOM 351 CA SER A 26 2.279 3.309 2.476 1.00 0.00 C ATOM 352 C SER A 26 3.609 3.426 3.215 1.00 0.00 C ATOM 353 O SER A 26 4.365 2.459 3.311 1.00 0.00 O ATOM 354 CB SER A 26 2.402 3.927 1.082 1.00 0.00 C ATOM 355 OG SER A 26 1.139 3.993 0.441 1.00 0.00 O ATOM 0 H SER A 26 0.793 4.762 2.756 1.00 0.00 H new ATOM 0 HA SER A 26 2.029 2.253 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.826 4.928 1.160 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.090 3.336 0.478 1.00 0.00 H new ATOM 0 HG SER A 26 1.244 4.393 -0.447 1.00 0.00 H new ATOM 361 N ARG A 27 3.887 4.617 3.735 1.00 0.00 N ATOM 362 CA ARG A 27 5.126 4.862 4.464 1.00 0.00 C ATOM 363 C ARG A 27 5.273 3.887 5.629 1.00 0.00 C ATOM 364 O ARG A 27 6.283 3.195 5.747 1.00 0.00 O ATOM 365 CB ARG A 27 5.162 6.301 4.982 1.00 0.00 C ATOM 366 CG ARG A 27 6.422 6.636 5.762 1.00 0.00 C ATOM 367 CD ARG A 27 6.427 8.087 6.217 1.00 0.00 C ATOM 368 NE ARG A 27 7.026 8.971 5.220 1.00 0.00 N ATOM 369 CZ ARG A 27 8.327 9.003 4.954 1.00 0.00 C ATOM 370 NH1 ARG A 27 9.161 8.204 5.606 1.00 0.00 N ATOM 371 NH2 ARG A 27 8.797 9.835 4.033 1.00 0.00 N ATOM 0 H ARG A 27 3.271 5.427 3.665 1.00 0.00 H new ATOM 0 HA ARG A 27 5.959 4.709 3.777 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.075 6.984 4.137 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.294 6.470 5.620 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.499 5.981 6.630 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.297 6.445 5.141 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.405 8.407 6.418 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.978 8.171 7.154 1.00 0.00 H new ATOM 0 HE ARG A 27 6.412 9.598 4.700 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.804 7.562 6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.159 8.231 5.399 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.159 10.451 3.529 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.796 9.859 3.830 1.00 0.00 H new ATOM 385 N GLN A 28 4.258 3.839 6.486 1.00 0.00 N ATOM 386 CA GLN A 28 4.275 2.951 7.641 1.00 0.00 C ATOM 387 C GLN A 28 4.343 1.491 7.205 1.00 0.00 C ATOM 388 O GLN A 28 5.190 0.731 7.674 1.00 0.00 O ATOM 389 CB GLN A 28 3.034 3.179 8.506 1.00 0.00 C ATOM 390 CG GLN A 28 3.141 2.573 9.896 1.00 0.00 C ATOM 391 CD GLN A 28 3.753 3.526 10.903 1.00 0.00 C ATOM 392 OE1 GLN A 28 3.497 4.730 10.871 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.566 2.991 11.806 1.00 0.00 N ATOM 0 H GLN A 28 3.414 4.405 6.402 1.00 0.00 H new ATOM 0 HA GLN A 28 5.165 3.178 8.228 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.858 4.251 8.599 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.166 2.756 8.000 1.00 0.00 H new ATOM 0 HG2 GLN A 28 2.149 2.278 10.237 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.744 1.666 9.847 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.750 1.988 11.796 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.006 3.583 12.510 1.00 0.00 H new ATOM 402 N ALA A 29 3.446 1.106 6.303 1.00 0.00 N ATOM 403 CA ALA A 29 3.405 -0.262 5.802 1.00 0.00 C ATOM 404 C ALA A 29 4.805 -0.768 5.472 1.00 0.00 C ATOM 405 O ALA A 29 5.258 -1.774 6.019 1.00 0.00 O ATOM 406 CB ALA A 29 2.508 -0.349 4.576 1.00 0.00 C ATOM 0 H ALA A 29 2.738 1.723 5.904 1.00 0.00 H new ATOM 0 HA ALA A 29 2.993 -0.897 6.586 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.487 -1.376 4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.498 -0.037 4.841 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.896 0.304 3.794 1.00 0.00 H new ATOM 412 N LEU A 30 5.486 -0.065 4.573 1.00 0.00 N ATOM 413 CA LEU A 30 6.836 -0.443 4.169 1.00 0.00 C ATOM 414 C LEU A 30 7.701 -0.754 5.385 1.00 0.00 C ATOM 415 O LEU A 30 8.300 -1.826 5.476 1.00 0.00 O ATOM 416 CB LEU A 30 7.475 0.677 3.346 1.00 0.00 C ATOM 417 CG LEU A 30 7.027 0.778 1.888 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.097 2.219 1.407 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.879 -0.122 1.004 1.00 0.00 C ATOM 0 H LEU A 30 5.126 0.769 4.110 1.00 0.00 H new ATOM 0 HA LEU A 30 6.768 -1.342 3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.264 1.627 3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.557 0.542 3.364 1.00 0.00 H new ATOM 0 HG LEU A 30 5.992 0.444 1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.774 2.272 0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.445 2.840 2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.122 2.580 1.488 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.546 -0.037 -0.030 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.923 0.182 1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.779 -1.156 1.334 1.00 0.00 H new ATOM 431 N MET A 31 7.761 0.189 6.320 1.00 0.00 N ATOM 432 CA MET A 31 8.551 0.014 7.533 1.00 0.00 C ATOM 433 C MET A 31 8.199 -1.299 8.226 1.00 0.00 C ATOM 434 O MET A 31 9.002 -1.849 8.979 1.00 0.00 O ATOM 435 CB MET A 31 8.324 1.186 8.489 1.00 0.00 C ATOM 436 CG MET A 31 8.626 2.542 7.871 1.00 0.00 C ATOM 437 SD MET A 31 7.959 3.910 8.838 1.00 0.00 S ATOM 438 CE MET A 31 9.277 4.162 10.024 1.00 0.00 C ATOM 0 H MET A 31 7.272 1.082 6.261 1.00 0.00 H new ATOM 0 HA MET A 31 9.603 -0.015 7.250 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.288 1.173 8.827 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.949 1.051 9.372 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.705 2.661 7.776 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.212 2.578 6.864 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.012 4.979 10.695 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.424 3.250 10.603 1.00 0.00 H new ATOM 0 HE3 MET A 31 10.198 4.410 9.497 1.00 0.00 H new ATOM 448 N ASP A 32 6.994 -1.795 7.966 1.00 0.00 N ATOM 449 CA ASP A 32 6.536 -3.043 8.565 1.00 0.00 C ATOM 450 C ASP A 32 6.949 -4.238 7.712 1.00 0.00 C ATOM 451 O ASP A 32 7.157 -5.337 8.224 1.00 0.00 O ATOM 452 CB ASP A 32 5.017 -3.024 8.736 1.00 0.00 C ATOM 453 CG ASP A 32 4.552 -3.907 9.878 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.761 -3.523 11.047 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.979 -4.982 9.601 1.00 0.00 O ATOM 0 H ASP A 32 6.317 -1.352 7.345 1.00 0.00 H new ATOM 0 HA ASP A 32 7.003 -3.140 9.545 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.687 -2.001 8.914 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.546 -3.354 7.810 1.00 0.00 H new ATOM 460 N ASN A 33 7.066 -4.015 6.407 1.00 0.00 N ATOM 461 CA ASN A 33 7.453 -5.075 5.482 1.00 0.00 C ATOM 462 C ASN A 33 8.941 -4.995 5.155 1.00 0.00 C ATOM 463 O ASN A 33 9.404 -5.578 4.176 1.00 0.00 O ATOM 464 CB ASN A 33 6.631 -4.981 4.194 1.00 0.00 C ATOM 465 CG ASN A 33 5.147 -5.168 4.441 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.596 -6.243 4.198 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.491 -4.120 4.926 1.00 0.00 N ATOM 0 H ASN A 33 6.899 -3.111 5.966 1.00 0.00 H new ATOM 0 HA ASN A 33 7.256 -6.033 5.963 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.800 -4.010 3.729 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.977 -5.737 3.489 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.490 -4.186 5.112 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.988 -3.249 5.112 1.00 0.00 H new ATOM 474 N GLY A 34 9.685 -4.270 5.985 1.00 0.00 N ATOM 475 CA GLY A 34 11.113 -4.128 5.768 1.00 0.00 C ATOM 476 C GLY A 34 11.435 -3.430 4.462 1.00 0.00 C ATOM 477 O GLY A 34 12.395 -3.786 3.780 1.00 0.00 O ATOM 0 H GLY A 34 9.325 -3.779 6.803 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.549 -3.566 6.594 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.578 -5.114 5.774 1.00 0.00 H new ATOM 481 N ASN A 35 10.629 -2.433 4.112 1.00 0.00 N ATOM 482 CA ASN A 35 10.831 -1.684 2.877 1.00 0.00 C ATOM 483 C ASN A 35 10.439 -2.521 1.663 1.00 0.00 C ATOM 484 O ASN A 35 11.097 -2.471 0.624 1.00 0.00 O ATOM 485 CB ASN A 35 12.291 -1.243 2.757 1.00 0.00 C ATOM 486 CG ASN A 35 12.836 -0.687 4.058 1.00 0.00 C ATOM 487 OD1 ASN A 35 12.672 -1.287 5.120 1.00 0.00 O ATOM 488 ND2 ASN A 35 13.489 0.467 3.981 1.00 0.00 N ATOM 0 H ASN A 35 9.830 -2.125 4.666 1.00 0.00 H new ATOM 0 HA ASN A 35 10.193 -0.801 2.908 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.899 -2.092 2.445 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.376 -0.486 1.978 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.878 0.890 4.824 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.602 0.930 3.079 1.00 0.00 H new ATOM 495 N ASN A 36 9.363 -3.288 1.802 1.00 0.00 N ATOM 496 CA ASN A 36 8.883 -4.136 0.717 1.00 0.00 C ATOM 497 C ASN A 36 7.964 -3.355 -0.218 1.00 0.00 C ATOM 498 O ASN A 36 6.866 -2.951 0.168 1.00 0.00 O ATOM 499 CB ASN A 36 8.143 -5.351 1.280 1.00 0.00 C ATOM 500 CG ASN A 36 7.935 -6.434 0.239 1.00 0.00 C ATOM 501 OD1 ASN A 36 7.573 -6.151 -0.903 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.163 -7.682 0.631 1.00 0.00 N ATOM 0 H ASN A 36 8.807 -3.340 2.655 1.00 0.00 H new ATOM 0 HA ASN A 36 9.747 -4.478 0.147 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.707 -5.760 2.118 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.176 -5.035 1.670 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.039 -8.453 -0.025 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.462 -7.869 1.588 1.00 0.00 H new ATOM 509 N LEU A 37 8.419 -3.146 -1.448 1.00 0.00 N ATOM 510 CA LEU A 37 7.638 -2.414 -2.439 1.00 0.00 C ATOM 511 C LEU A 37 6.353 -3.162 -2.780 1.00 0.00 C ATOM 512 O LEU A 37 5.268 -2.581 -2.784 1.00 0.00 O ATOM 513 CB LEU A 37 8.465 -2.193 -3.707 1.00 0.00 C ATOM 514 CG LEU A 37 7.732 -1.542 -4.881 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.364 -0.104 -4.549 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.585 -1.600 -6.140 1.00 0.00 C ATOM 0 H LEU A 37 9.325 -3.473 -1.783 1.00 0.00 H new ATOM 0 HA LEU A 37 7.371 -1.447 -2.013 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.325 -1.573 -3.453 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.853 -3.157 -4.036 1.00 0.00 H new ATOM 0 HG LEU A 37 6.812 -2.097 -5.064 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.843 0.343 -5.396 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.715 -0.087 -3.674 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.270 0.464 -4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.048 -1.132 -6.965 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.522 -1.069 -5.970 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.797 -2.640 -6.388 1.00 0.00 H new ATOM 528 N GLU A 38 6.484 -4.454 -3.064 1.00 0.00 N ATOM 529 CA GLU A 38 5.332 -5.281 -3.405 1.00 0.00 C ATOM 530 C GLU A 38 4.431 -5.486 -2.191 1.00 0.00 C ATOM 531 O GLU A 38 3.309 -4.984 -2.146 1.00 0.00 O ATOM 532 CB GLU A 38 5.792 -6.636 -3.947 1.00 0.00 C ATOM 533 CG GLU A 38 6.006 -6.649 -5.451 1.00 0.00 C ATOM 534 CD GLU A 38 7.064 -7.647 -5.881 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.165 -7.637 -5.291 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.791 -8.438 -6.808 1.00 0.00 O ATOM 0 H GLU A 38 7.375 -4.950 -3.065 1.00 0.00 H new ATOM 0 HA GLU A 38 4.761 -4.764 -4.176 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.722 -6.918 -3.454 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.051 -7.392 -3.687 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.065 -6.887 -5.946 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.297 -5.652 -5.782 1.00 0.00 H new ATOM 543 N ALA A 39 4.932 -6.227 -1.208 1.00 0.00 N ATOM 544 CA ALA A 39 4.174 -6.498 0.007 1.00 0.00 C ATOM 545 C ALA A 39 3.404 -5.262 0.461 1.00 0.00 C ATOM 546 O ALA A 39 2.238 -5.351 0.843 1.00 0.00 O ATOM 547 CB ALA A 39 5.103 -6.978 1.113 1.00 0.00 C ATOM 0 H ALA A 39 5.860 -6.650 -1.230 1.00 0.00 H new ATOM 0 HA ALA A 39 3.452 -7.284 -0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.523 -7.177 2.014 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.605 -7.892 0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.847 -6.210 1.322 1.00 0.00 H new ATOM 553 N ALA A 40 4.065 -4.110 0.416 1.00 0.00 N ATOM 554 CA ALA A 40 3.442 -2.856 0.821 1.00 0.00 C ATOM 555 C ALA A 40 1.985 -2.798 0.377 1.00 0.00 C ATOM 556 O ALA A 40 1.072 -2.816 1.204 1.00 0.00 O ATOM 557 CB ALA A 40 4.216 -1.675 0.254 1.00 0.00 C ATOM 0 H ALA A 40 5.032 -4.019 0.103 1.00 0.00 H new ATOM 0 HA ALA A 40 3.465 -2.803 1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.740 -0.745 0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.241 -1.699 0.625 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.223 -1.733 -0.834 1.00 0.00 H new ATOM 563 N LEU A 41 1.772 -2.728 -0.932 1.00 0.00 N ATOM 564 CA LEU A 41 0.425 -2.667 -1.487 1.00 0.00 C ATOM 565 C LEU A 41 -0.462 -3.751 -0.883 1.00 0.00 C ATOM 566 O LEU A 41 -1.503 -3.460 -0.296 1.00 0.00 O ATOM 567 CB LEU A 41 0.471 -2.818 -3.009 1.00 0.00 C ATOM 568 CG LEU A 41 0.817 -1.555 -3.798 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.535 -1.914 -5.090 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.439 -0.748 -4.091 1.00 0.00 C ATOM 0 H LEU A 41 2.516 -2.712 -1.630 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.000 -1.695 -1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.202 -3.588 -3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.500 -3.179 -3.348 1.00 0.00 H new ATOM 0 HG LEU A 41 1.485 -0.943 -3.192 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.774 -1.003 -5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.456 -2.450 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.891 -2.547 -5.700 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.173 0.147 -4.653 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.131 -1.352 -4.677 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.913 -0.460 -3.153 1.00 0.00 H new ATOM 582 N ASN A 42 -0.040 -5.003 -1.030 1.00 0.00 N ATOM 583 CA ASN A 42 -0.796 -6.131 -0.498 1.00 0.00 C ATOM 584 C ASN A 42 -1.473 -5.760 0.818 1.00 0.00 C ATOM 585 O ASN A 42 -2.698 -5.797 0.930 1.00 0.00 O ATOM 586 CB ASN A 42 0.125 -7.335 -0.289 1.00 0.00 C ATOM 587 CG ASN A 42 0.875 -7.716 -1.551 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.490 -8.648 -2.258 1.00 0.00 O ATOM 589 ND2 ASN A 42 1.952 -6.995 -1.840 1.00 0.00 N ATOM 0 H ASN A 42 0.821 -5.262 -1.513 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.568 -6.393 -1.222 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.841 -7.108 0.501 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.466 -8.186 0.050 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.497 -7.205 -2.676 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.235 -6.231 -1.226 1.00 0.00 H new ATOM 596 N VAL A 43 -0.666 -5.403 1.812 1.00 0.00 N ATOM 597 CA VAL A 43 -1.187 -5.023 3.120 1.00 0.00 C ATOM 598 C VAL A 43 -2.181 -3.873 3.003 1.00 0.00 C ATOM 599 O VAL A 43 -3.305 -3.956 3.500 1.00 0.00 O ATOM 600 CB VAL A 43 -0.053 -4.612 4.078 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.623 -4.069 5.379 1.00 0.00 C ATOM 602 CG2 VAL A 43 0.873 -5.789 4.342 1.00 0.00 C ATOM 0 H VAL A 43 0.351 -5.369 1.737 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.695 -5.898 3.525 1.00 0.00 H new ATOM 0 HB VAL A 43 0.529 -3.820 3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.193 -3.784 6.043 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.242 -3.196 5.169 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.230 -4.837 5.859 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.668 -5.481 5.021 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.306 -6.604 4.793 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.309 -6.127 3.402 1.00 0.00 H new ATOM 612 N LEU A 44 -1.760 -2.800 2.343 1.00 0.00 N ATOM 613 CA LEU A 44 -2.614 -1.631 2.159 1.00 0.00 C ATOM 614 C LEU A 44 -3.958 -2.027 1.557 1.00 0.00 C ATOM 615 O LEU A 44 -4.985 -1.409 1.841 1.00 0.00 O ATOM 616 CB LEU A 44 -1.921 -0.605 1.260 1.00 0.00 C ATOM 617 CG LEU A 44 -0.584 -0.064 1.766 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.299 0.351 0.600 1.00 0.00 C ATOM 619 CD2 LEU A 44 -0.807 1.108 2.711 1.00 0.00 C ATOM 0 H LEU A 44 -0.833 -2.715 1.926 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.793 -1.185 3.137 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.760 -1.059 0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.598 0.236 1.113 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.077 -0.857 2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.247 0.734 0.979 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.486 -0.511 -0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.202 1.129 0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.155 1.481 3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.335 1.904 2.185 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.402 0.780 3.564 1.00 0.00 H new ATOM 631 N LEU A 45 -3.945 -3.063 0.724 1.00 0.00 N ATOM 632 CA LEU A 45 -5.163 -3.544 0.083 1.00 0.00 C ATOM 633 C LEU A 45 -5.978 -4.408 1.040 1.00 0.00 C ATOM 634 O LEU A 45 -7.110 -4.071 1.389 1.00 0.00 O ATOM 635 CB LEU A 45 -4.819 -4.342 -1.176 1.00 0.00 C ATOM 636 CG LEU A 45 -3.956 -3.622 -2.212 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.327 -4.622 -3.171 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.781 -2.597 -2.975 1.00 0.00 C ATOM 0 H LEU A 45 -3.104 -3.585 0.477 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.764 -2.678 -0.196 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.304 -5.254 -0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.750 -4.645 -1.655 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.156 -3.098 -1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.716 -4.091 -3.901 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.701 -5.318 -2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.112 -5.174 -3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.150 -2.095 -3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.602 -3.099 -3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.183 -1.862 -2.278 1.00 0.00 H new ATOM 650 N THR A 46 -5.394 -5.525 1.464 1.00 0.00 N ATOM 651 CA THR A 46 -6.064 -6.437 2.382 1.00 0.00 C ATOM 652 C THR A 46 -6.949 -5.677 3.364 1.00 0.00 C ATOM 653 O THR A 46 -8.081 -6.078 3.632 1.00 0.00 O ATOM 654 CB THR A 46 -5.050 -7.285 3.172 1.00 0.00 C ATOM 655 OG1 THR A 46 -3.996 -6.452 3.669 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.464 -8.383 2.297 1.00 0.00 C ATOM 0 H THR A 46 -4.458 -5.819 1.186 1.00 0.00 H new ATOM 0 HA THR A 46 -6.683 -7.097 1.775 1.00 0.00 H new ATOM 0 HB THR A 46 -5.572 -7.749 4.009 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.229 -5.511 3.528 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.751 -8.969 2.877 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.265 -9.033 1.944 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.956 -7.935 1.443 1.00 0.00 H new