USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 367 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 1 GLY N :NH3+ -169:sc= -0.0271 (180deg=-0.149) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.274) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0441 X(o=-0.044,f=-0.044) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 149:sc=-0.00205 (180deg=-0.0222) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 73:sc= 0.547 USER MOD Single : A 29 HIS : no HD1:sc= -0.0673 X(o=-0.067,f=-0.32) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= -0.121 K(o=-0.12,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.224 13.016 -0.436 1.00 0.00 N ATOM 2 CA GLY A 1 -28.001 12.487 0.228 1.00 0.00 C ATOM 3 C GLY A 1 -27.217 11.545 -0.667 1.00 0.00 C ATOM 4 O GLY A 1 -25.998 11.426 -0.537 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.622 13.789 0.135 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.979 13.374 -1.381 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.927 12.255 -0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.362 13.320 0.523 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.284 11.964 1.141 1.00 0.00 H new ATOM 10 N LYS A 2 -27.918 10.879 -1.576 1.00 0.00 N ATOM 11 CA LYS A 2 -27.280 9.945 -2.497 1.00 0.00 C ATOM 12 C LYS A 2 -26.609 8.803 -1.736 1.00 0.00 C ATOM 13 O LYS A 2 -25.584 9.000 -1.083 1.00 0.00 O ATOM 14 CB LYS A 2 -26.251 10.673 -3.364 1.00 0.00 C ATOM 15 CG LYS A 2 -26.806 11.155 -4.693 1.00 0.00 C ATOM 16 CD LYS A 2 -27.289 12.594 -4.605 1.00 0.00 C ATOM 17 CE LYS A 2 -26.953 13.375 -5.867 1.00 0.00 C ATOM 18 NZ LYS A 2 -25.787 14.277 -5.666 1.00 0.00 N ATOM 0 H LYS A 2 -28.927 10.968 -1.696 1.00 0.00 H new ATOM 0 HA LYS A 2 -28.052 9.523 -3.141 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -25.862 11.528 -2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -25.410 10.006 -3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -26.036 11.075 -5.461 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -27.630 10.511 -4.999 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -28.367 12.608 -4.444 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -26.832 13.080 -3.743 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -26.739 12.679 -6.678 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -27.819 13.963 -6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.590 14.791 -6.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -26.001 14.957 -4.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -24.954 13.714 -5.400 1.00 0.00 H new ATOM 32 N ILE A 3 -27.191 7.613 -1.830 1.00 0.00 N ATOM 33 CA ILE A 3 -26.658 6.442 -1.157 1.00 0.00 C ATOM 34 C ILE A 3 -25.208 6.181 -1.567 1.00 0.00 C ATOM 35 O ILE A 3 -24.942 5.774 -2.697 1.00 0.00 O ATOM 36 CB ILE A 3 -27.500 5.194 -1.476 1.00 0.00 C ATOM 37 CG1 ILE A 3 -28.994 5.486 -1.319 1.00 0.00 C ATOM 38 CG2 ILE A 3 -27.089 4.049 -0.574 1.00 0.00 C ATOM 39 CD1 ILE A 3 -29.351 6.140 0.000 1.00 0.00 C ATOM 0 H ILE A 3 -28.038 7.437 -2.371 1.00 0.00 H new ATOM 0 HA ILE A 3 -26.697 6.642 -0.086 1.00 0.00 H new ATOM 0 HB ILE A 3 -27.319 4.912 -2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -29.316 6.133 -2.134 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -29.550 4.553 -1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -27.690 3.169 -0.806 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -26.035 3.821 -0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -27.246 4.331 0.467 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -30.426 6.317 0.039 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -29.061 5.485 0.821 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -28.824 7.090 0.090 1.00 0.00 H new ATOM 51 N PRO A 4 -24.246 6.415 -0.654 1.00 0.00 N ATOM 52 CA PRO A 4 -22.825 6.201 -0.936 1.00 0.00 C ATOM 53 C PRO A 4 -22.449 4.722 -0.932 1.00 0.00 C ATOM 54 O PRO A 4 -21.594 4.291 -0.159 1.00 0.00 O ATOM 55 CB PRO A 4 -22.130 6.936 0.210 1.00 0.00 C ATOM 56 CG PRO A 4 -23.097 6.861 1.342 1.00 0.00 C ATOM 57 CD PRO A 4 -24.468 6.907 0.723 1.00 0.00 C ATOM 0 HA PRO A 4 -22.543 6.560 -1.926 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -21.181 6.465 0.466 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -21.910 7.970 -0.057 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -22.958 5.943 1.913 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -22.953 7.692 2.033 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -25.174 6.277 1.265 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -24.876 7.918 0.726 1.00 0.00 H new ATOM 65 N VAL A 5 -23.094 3.948 -1.801 1.00 0.00 N ATOM 66 CA VAL A 5 -22.829 2.523 -1.899 1.00 0.00 C ATOM 67 C VAL A 5 -21.371 2.258 -2.254 1.00 0.00 C ATOM 68 O VAL A 5 -20.774 1.291 -1.783 1.00 0.00 O ATOM 69 CB VAL A 5 -23.733 1.862 -2.955 1.00 0.00 C ATOM 70 CG1 VAL A 5 -23.711 0.356 -2.795 1.00 0.00 C ATOM 71 CG2 VAL A 5 -25.159 2.389 -2.857 1.00 0.00 C ATOM 0 H VAL A 5 -23.805 4.289 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 5 -23.044 2.090 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 5 -23.347 2.115 -3.943 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -24.354 -0.099 -3.548 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -22.691 -0.008 -2.921 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -24.071 0.090 -1.801 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -25.778 1.907 -3.614 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.560 2.171 -1.867 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -25.161 3.467 -3.020 1.00 0.00 H new ATOM 81 N LYS A 6 -20.804 3.126 -3.085 1.00 0.00 N ATOM 82 CA LYS A 6 -19.414 2.987 -3.500 1.00 0.00 C ATOM 83 C LYS A 6 -18.482 3.058 -2.295 1.00 0.00 C ATOM 84 O LYS A 6 -17.460 2.377 -2.247 1.00 0.00 O ATOM 85 CB LYS A 6 -19.052 4.073 -4.514 1.00 0.00 C ATOM 86 CG LYS A 6 -18.694 3.526 -5.888 1.00 0.00 C ATOM 87 CD LYS A 6 -19.662 4.014 -6.955 1.00 0.00 C ATOM 88 CE LYS A 6 -20.685 2.948 -7.313 1.00 0.00 C ATOM 89 NZ LYS A 6 -21.538 2.584 -6.150 1.00 0.00 N ATOM 0 H LYS A 6 -21.285 3.932 -3.484 1.00 0.00 H new ATOM 0 HA LYS A 6 -19.293 2.012 -3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -19.892 4.761 -4.613 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -18.211 4.650 -4.131 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -17.680 3.831 -6.149 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.702 2.436 -5.860 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.176 4.907 -6.600 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -19.106 4.300 -7.848 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -21.315 3.308 -8.126 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -20.170 2.059 -7.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -22.354 2.028 -6.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -20.983 2.019 -5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -21.875 3.450 -5.682 1.00 0.00 H new ATOM 103 N ALA A 7 -18.849 3.885 -1.322 1.00 0.00 N ATOM 104 CA ALA A 7 -18.051 4.042 -0.115 1.00 0.00 C ATOM 105 C ALA A 7 -17.921 2.717 0.626 1.00 0.00 C ATOM 106 O ALA A 7 -16.818 2.288 0.965 1.00 0.00 O ATOM 107 CB ALA A 7 -18.664 5.100 0.791 1.00 0.00 C ATOM 0 H ALA A 7 -19.694 4.456 -1.347 1.00 0.00 H new ATOM 0 HA ALA A 7 -17.052 4.368 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -18.056 5.206 1.690 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.702 6.053 0.264 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.674 4.800 1.070 1.00 0.00 H new ATOM 113 N ILE A 8 -19.055 2.072 0.872 1.00 0.00 N ATOM 114 CA ILE A 8 -19.073 0.794 1.569 1.00 0.00 C ATOM 115 C ILE A 8 -18.343 -0.274 0.766 1.00 0.00 C ATOM 116 O ILE A 8 -17.542 -1.038 1.306 1.00 0.00 O ATOM 117 CB ILE A 8 -20.513 0.317 1.838 1.00 0.00 C ATOM 118 CG1 ILE A 8 -21.367 1.469 2.379 1.00 0.00 C ATOM 119 CG2 ILE A 8 -20.511 -0.853 2.809 1.00 0.00 C ATOM 120 CD1 ILE A 8 -22.643 1.691 1.597 1.00 0.00 C ATOM 0 H ILE A 8 -19.976 2.415 0.598 1.00 0.00 H new ATOM 0 HA ILE A 8 -18.566 0.947 2.522 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.949 -0.019 0.897 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -21.618 1.267 3.420 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -20.777 2.386 2.366 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -21.536 -1.178 2.989 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.938 -1.677 2.384 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -20.058 -0.543 3.751 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -23.198 2.521 2.035 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -22.399 1.924 0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -23.253 0.788 1.632 1.00 0.00 H new ATOM 132 N LYS A 9 -18.623 -0.319 -0.530 1.00 0.00 N ATOM 133 CA LYS A 9 -17.995 -1.289 -1.418 1.00 0.00 C ATOM 134 C LYS A 9 -16.492 -1.041 -1.514 1.00 0.00 C ATOM 135 O LYS A 9 -15.706 -1.980 -1.653 1.00 0.00 O ATOM 136 CB LYS A 9 -18.629 -1.227 -2.809 1.00 0.00 C ATOM 137 CG LYS A 9 -19.206 -2.552 -3.275 1.00 0.00 C ATOM 138 CD LYS A 9 -20.026 -2.388 -4.546 1.00 0.00 C ATOM 139 CE LYS A 9 -19.845 -3.571 -5.484 1.00 0.00 C ATOM 140 NZ LYS A 9 -21.151 -4.159 -5.896 1.00 0.00 N ATOM 0 H LYS A 9 -19.283 0.307 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.155 -2.284 -1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.420 -0.477 -2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.879 -0.895 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -18.397 -3.260 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -19.832 -2.974 -2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -21.080 -2.284 -4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -19.730 -1.471 -5.055 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.295 -3.251 -6.369 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.242 -4.335 -4.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.984 -4.962 -6.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -21.665 -4.487 -5.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -21.717 -3.438 -6.387 1.00 0.00 H new ATOM 154 N GLN A 10 -16.101 0.225 -1.439 1.00 0.00 N ATOM 155 CA GLN A 10 -14.694 0.596 -1.517 1.00 0.00 C ATOM 156 C GLN A 10 -13.932 0.087 -0.298 1.00 0.00 C ATOM 157 O GLN A 10 -12.762 -0.285 -0.395 1.00 0.00 O ATOM 158 CB GLN A 10 -14.550 2.116 -1.628 1.00 0.00 C ATOM 159 CG GLN A 10 -14.329 2.603 -3.051 1.00 0.00 C ATOM 160 CD GLN A 10 -12.955 2.248 -3.583 1.00 0.00 C ATOM 161 OE1 GLN A 10 -11.939 2.724 -3.078 1.00 0.00 O ATOM 162 NE2 GLN A 10 -12.919 1.404 -4.608 1.00 0.00 N ATOM 0 H GLN A 10 -16.739 1.013 -1.324 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.269 0.134 -2.408 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -15.447 2.588 -1.226 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.714 2.440 -1.008 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.089 2.170 -3.701 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -14.459 3.685 -3.085 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.787 1.034 -4.995 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -12.023 1.126 -5.008 1.00 0.00 H new ATOM 171 N ALA A 11 -14.603 0.071 0.848 1.00 0.00 N ATOM 172 CA ALA A 11 -13.990 -0.395 2.087 1.00 0.00 C ATOM 173 C ALA A 11 -13.663 -1.881 2.005 1.00 0.00 C ATOM 174 O ALA A 11 -12.653 -2.335 2.542 1.00 0.00 O ATOM 175 CB ALA A 11 -14.904 -0.117 3.269 1.00 0.00 C ATOM 0 H ALA A 11 -15.572 0.375 0.945 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.058 0.151 2.232 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.432 -0.471 4.185 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -15.085 0.955 3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -15.852 -0.636 3.126 1.00 0.00 H new ATOM 181 N GLY A 12 -14.524 -2.632 1.329 1.00 0.00 N ATOM 182 CA GLY A 12 -14.309 -4.060 1.188 1.00 0.00 C ATOM 183 C GLY A 12 -13.125 -4.379 0.299 1.00 0.00 C ATOM 184 O GLY A 12 -12.471 -5.410 0.467 1.00 0.00 O ATOM 0 H GLY A 12 -15.367 -2.278 0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.150 -4.500 2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.206 -4.521 0.774 1.00 0.00 H new ATOM 188 N LYS A 13 -12.842 -3.492 -0.649 1.00 0.00 N ATOM 189 CA LYS A 13 -11.727 -3.680 -1.567 1.00 0.00 C ATOM 190 C LYS A 13 -10.396 -3.470 -0.851 1.00 0.00 C ATOM 191 O LYS A 13 -9.432 -4.197 -1.090 1.00 0.00 O ATOM 192 CB LYS A 13 -11.846 -2.716 -2.751 1.00 0.00 C ATOM 193 CG LYS A 13 -11.942 -3.413 -4.098 1.00 0.00 C ATOM 194 CD LYS A 13 -13.386 -3.549 -4.553 1.00 0.00 C ATOM 195 CE LYS A 13 -13.802 -2.384 -5.436 1.00 0.00 C ATOM 196 NZ LYS A 13 -14.721 -2.816 -6.526 1.00 0.00 N ATOM 0 H LYS A 13 -13.372 -2.634 -0.801 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.760 -4.704 -1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.728 -2.090 -2.612 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.982 -2.052 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.377 -2.850 -4.841 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.486 -4.401 -4.031 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.510 -4.484 -5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.040 -3.599 -3.682 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.292 -1.624 -4.828 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.915 -1.922 -5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.982 -1.993 -7.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.245 -3.523 -7.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.579 -3.234 -6.112 1.00 0.00 H new ATOM 210 N VAL A 14 -10.352 -2.473 0.027 1.00 0.00 N ATOM 211 CA VAL A 14 -9.147 -2.166 0.777 1.00 0.00 C ATOM 212 C VAL A 14 -8.694 -3.365 1.602 1.00 0.00 C ATOM 213 O VAL A 14 -7.497 -3.588 1.786 1.00 0.00 O ATOM 214 CB VAL A 14 -9.366 -0.964 1.714 1.00 0.00 C ATOM 215 CG1 VAL A 14 -8.036 -0.442 2.213 1.00 0.00 C ATOM 216 CG2 VAL A 14 -10.142 0.139 1.006 1.00 0.00 C ATOM 0 H VAL A 14 -11.143 -1.863 0.235 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.373 -1.917 0.051 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.954 -1.296 2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.204 0.408 2.875 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -7.518 -1.230 2.759 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.427 -0.127 1.365 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.285 0.978 1.687 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.584 0.473 0.131 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.113 -0.243 0.692 1.00 0.00 H new ATOM 226 N ILE A 15 -9.659 -4.136 2.095 1.00 0.00 N ATOM 227 CA ILE A 15 -9.358 -5.314 2.896 1.00 0.00 C ATOM 228 C ILE A 15 -8.610 -6.353 2.070 1.00 0.00 C ATOM 229 O ILE A 15 -7.696 -7.014 2.563 1.00 0.00 O ATOM 230 CB ILE A 15 -10.639 -5.951 3.469 1.00 0.00 C ATOM 231 CG1 ILE A 15 -11.468 -4.902 4.214 1.00 0.00 C ATOM 232 CG2 ILE A 15 -10.292 -7.109 4.393 1.00 0.00 C ATOM 233 CD1 ILE A 15 -12.799 -5.425 4.711 1.00 0.00 C ATOM 0 H ILE A 15 -10.654 -3.965 1.953 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.730 -4.985 3.724 1.00 0.00 H new ATOM 0 HB ILE A 15 -11.233 -6.338 2.641 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -10.893 -4.531 5.062 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.644 -4.053 3.553 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -11.209 -7.546 4.788 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -9.739 -7.866 3.836 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.679 -6.745 5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.333 -4.628 5.229 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.394 -5.769 3.865 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.630 -6.255 5.397 1.00 0.00 H new ATOM 245 N GLY A 16 -9.001 -6.490 0.807 1.00 0.00 N ATOM 246 CA GLY A 16 -8.354 -7.443 -0.072 1.00 0.00 C ATOM 247 C GLY A 16 -7.092 -6.884 -0.697 1.00 0.00 C ATOM 248 O GLY A 16 -6.054 -7.546 -0.714 1.00 0.00 O ATOM 0 H GLY A 16 -9.756 -5.956 0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.110 -8.345 0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.048 -7.736 -0.860 1.00 0.00 H new ATOM 252 N LYS A 17 -7.178 -5.658 -1.206 1.00 0.00 N ATOM 253 CA LYS A 17 -6.032 -5.009 -1.826 1.00 0.00 C ATOM 254 C LYS A 17 -4.898 -4.860 -0.822 1.00 0.00 C ATOM 255 O LYS A 17 -3.725 -4.982 -1.170 1.00 0.00 O ATOM 256 CB LYS A 17 -6.429 -3.639 -2.381 1.00 0.00 C ATOM 257 CG LYS A 17 -5.611 -3.212 -3.590 1.00 0.00 C ATOM 258 CD LYS A 17 -4.808 -1.952 -3.304 1.00 0.00 C ATOM 259 CE LYS A 17 -3.447 -1.995 -3.982 1.00 0.00 C ATOM 260 NZ LYS A 17 -2.365 -2.375 -3.032 1.00 0.00 N ATOM 0 H LYS A 17 -8.029 -5.096 -1.200 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.688 -5.633 -2.651 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.484 -3.659 -2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.318 -2.892 -1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.935 -4.018 -3.876 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.275 -3.037 -4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.362 -1.079 -3.651 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.677 -1.839 -2.228 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.474 -2.709 -4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.225 -1.019 -4.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.620 -2.890 -3.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.962 -1.517 -2.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.757 -2.984 -2.285 1.00 0.00 H new ATOM 274 N GLY A 18 -5.260 -4.603 0.430 1.00 0.00 N ATOM 275 CA GLY A 18 -4.264 -4.452 1.471 1.00 0.00 C ATOM 276 C GLY A 18 -3.607 -5.771 1.817 1.00 0.00 C ATOM 277 O GLY A 18 -2.414 -5.823 2.110 1.00 0.00 O ATOM 0 H GLY A 18 -6.226 -4.497 0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.504 -3.742 1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.731 -4.034 2.363 1.00 0.00 H new ATOM 281 N LEU A 19 -4.392 -6.844 1.775 1.00 0.00 N ATOM 282 CA LEU A 19 -3.880 -8.175 2.076 1.00 0.00 C ATOM 283 C LEU A 19 -2.904 -8.627 0.997 1.00 0.00 C ATOM 284 O LEU A 19 -1.879 -9.245 1.292 1.00 0.00 O ATOM 285 CB LEU A 19 -5.032 -9.175 2.198 1.00 0.00 C ATOM 286 CG LEU A 19 -4.740 -10.396 3.076 1.00 0.00 C ATOM 287 CD1 LEU A 19 -5.652 -10.413 4.292 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.895 -11.681 2.275 1.00 0.00 C ATOM 0 H LEU A 19 -5.383 -6.817 1.536 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.351 -8.133 3.028 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.902 -8.656 2.601 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.301 -9.520 1.200 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.709 -10.329 3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.428 -11.288 4.902 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.491 -9.510 4.880 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.692 -10.454 3.967 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.683 -12.537 2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.915 -11.754 1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.198 -11.674 1.437 1.00 0.00 H new ATOM 300 N ARG A 20 -3.225 -8.311 -0.251 1.00 0.00 N ATOM 301 CA ARG A 20 -2.371 -8.676 -1.374 1.00 0.00 C ATOM 302 C ARG A 20 -1.093 -7.842 -1.369 1.00 0.00 C ATOM 303 O ARG A 20 -0.052 -8.279 -1.859 1.00 0.00 O ATOM 304 CB ARG A 20 -3.119 -8.490 -2.696 1.00 0.00 C ATOM 305 CG ARG A 20 -3.243 -9.768 -3.511 1.00 0.00 C ATOM 306 CD ARG A 20 -4.632 -9.920 -4.108 1.00 0.00 C ATOM 307 NE ARG A 20 -4.816 -11.223 -4.743 1.00 0.00 N ATOM 308 CZ ARG A 20 -5.840 -11.521 -5.541 1.00 0.00 C ATOM 309 NH1 ARG A 20 -6.773 -10.613 -5.801 1.00 0.00 N ATOM 310 NH2 ARG A 20 -5.932 -12.729 -6.076 1.00 0.00 N ATOM 0 H ARG A 20 -4.070 -7.803 -0.511 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.099 -9.727 -1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.117 -8.104 -2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.604 -7.737 -3.293 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.502 -9.764 -4.310 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.023 -10.627 -2.877 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.379 -9.790 -3.325 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.799 -9.132 -4.842 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.120 -11.947 -4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.708 -9.682 -5.389 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.555 -10.846 -6.413 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.219 -13.431 -5.877 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.716 -12.958 -6.687 1.00 0.00 H new ATOM 324 N ALA A 21 -1.182 -6.639 -0.808 1.00 0.00 N ATOM 325 CA ALA A 21 -0.033 -5.744 -0.733 1.00 0.00 C ATOM 326 C ALA A 21 0.965 -6.225 0.312 1.00 0.00 C ATOM 327 O ALA A 21 2.175 -6.209 0.084 1.00 0.00 O ATOM 328 CB ALA A 21 -0.488 -4.327 -0.424 1.00 0.00 C ATOM 0 H ALA A 21 -2.037 -6.263 -0.399 1.00 0.00 H new ATOM 0 HA ALA A 21 0.466 -5.747 -1.702 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.380 -3.670 -0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.158 -3.980 -1.211 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.012 -4.313 0.531 1.00 0.00 H new ATOM 334 N ILE A 22 0.449 -6.654 1.456 1.00 0.00 N ATOM 335 CA ILE A 22 1.294 -7.147 2.538 1.00 0.00 C ATOM 336 C ILE A 22 2.030 -8.415 2.120 1.00 0.00 C ATOM 337 O ILE A 22 3.150 -8.667 2.562 1.00 0.00 O ATOM 338 CB ILE A 22 0.473 -7.434 3.812 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.326 -6.197 4.221 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.385 -7.879 4.947 1.00 0.00 C ATOM 341 CD1 ILE A 22 -1.615 -6.520 4.944 1.00 0.00 C ATOM 0 H ILE A 22 -0.550 -6.671 1.660 1.00 0.00 H new ATOM 0 HA ILE A 22 2.019 -6.363 2.757 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.226 -8.242 3.597 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.294 -5.570 4.863 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.556 -5.612 3.330 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.788 -8.077 5.837 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.913 -8.787 4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.108 -7.092 5.163 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.129 -5.594 5.203 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.254 -7.121 4.297 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.392 -7.078 5.853 1.00 0.00 H new ATOM 353 N ASN A 23 1.393 -9.204 1.261 1.00 0.00 N ATOM 354 CA ASN A 23 1.990 -10.444 0.778 1.00 0.00 C ATOM 355 C ASN A 23 3.192 -10.155 -0.113 1.00 0.00 C ATOM 356 O ASN A 23 4.195 -10.867 -0.072 1.00 0.00 O ATOM 357 CB ASN A 23 0.954 -11.267 0.008 1.00 0.00 C ATOM 358 CG ASN A 23 1.063 -12.750 0.297 1.00 0.00 C ATOM 359 OD1 ASN A 23 2.063 -13.388 -0.034 1.00 0.00 O ATOM 360 ND2 ASN A 23 0.031 -13.311 0.918 1.00 0.00 N ATOM 0 H ASN A 23 0.465 -9.007 0.886 1.00 0.00 H new ATOM 0 HA ASN A 23 2.329 -11.017 1.641 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.047 -10.922 0.268 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.082 -11.098 -1.061 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.048 -14.307 1.138 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.778 -12.746 1.175 1.00 0.00 H new ATOM 367 N ILE A 24 3.084 -9.102 -0.916 1.00 0.00 N ATOM 368 CA ILE A 24 4.161 -8.711 -1.817 1.00 0.00 C ATOM 369 C ILE A 24 5.190 -7.841 -1.101 1.00 0.00 C ATOM 370 O ILE A 24 6.352 -7.780 -1.500 1.00 0.00 O ATOM 371 CB ILE A 24 3.621 -7.943 -3.038 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.455 -8.704 -3.672 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.730 -7.721 -4.057 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.652 -7.875 -4.650 1.00 0.00 C ATOM 0 H ILE A 24 2.260 -8.503 -0.961 1.00 0.00 H new ATOM 0 HA ILE A 24 4.638 -9.631 -2.156 1.00 0.00 H new ATOM 0 HB ILE A 24 3.258 -6.970 -2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.843 -9.583 -4.186 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.794 -9.062 -2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.333 -7.177 -4.914 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.533 -7.143 -3.600 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.119 -8.684 -4.387 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.842 -8.479 -5.060 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.234 -7.009 -4.136 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.300 -7.539 -5.460 1.00 0.00 H new ATOM 386 N ALA A 25 4.757 -7.170 -0.037 1.00 0.00 N ATOM 387 CA ALA A 25 5.643 -6.304 0.735 1.00 0.00 C ATOM 388 C ALA A 25 6.854 -7.073 1.249 1.00 0.00 C ATOM 389 O ALA A 25 7.925 -6.501 1.451 1.00 0.00 O ATOM 390 CB ALA A 25 4.885 -5.673 1.894 1.00 0.00 C ATOM 0 H ALA A 25 3.799 -7.209 0.310 1.00 0.00 H new ATOM 0 HA ALA A 25 6.002 -5.514 0.076 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.558 -5.030 2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.056 -5.080 1.507 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.497 -6.457 2.545 1.00 0.00 H new ATOM 396 N GLY A 26 6.680 -8.373 1.460 1.00 0.00 N ATOM 397 CA GLY A 26 7.771 -9.198 1.950 1.00 0.00 C ATOM 398 C GLY A 26 8.890 -9.339 0.942 1.00 0.00 C ATOM 399 O GLY A 26 10.067 -9.241 1.291 1.00 0.00 O ATOM 0 H GLY A 26 5.804 -8.871 1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.166 -8.764 2.868 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.389 -10.187 2.204 1.00 0.00 H new ATOM 403 N THR A 27 8.524 -9.570 -0.312 1.00 0.00 N ATOM 404 CA THR A 27 9.507 -9.723 -1.380 1.00 0.00 C ATOM 405 C THR A 27 10.139 -8.380 -1.730 1.00 0.00 C ATOM 406 O THR A 27 11.337 -8.298 -1.999 1.00 0.00 O ATOM 407 CB THR A 27 8.857 -10.336 -2.620 1.00 0.00 C ATOM 408 OG1 THR A 27 9.781 -10.391 -3.694 1.00 0.00 O ATOM 409 CG2 THR A 27 7.643 -9.574 -3.101 1.00 0.00 C ATOM 0 H THR A 27 7.554 -9.656 -0.616 1.00 0.00 H new ATOM 0 HA THR A 27 10.291 -10.392 -1.026 1.00 0.00 H new ATOM 0 HB THR A 27 8.541 -11.334 -2.316 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.348 -10.788 -4.478 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.232 -10.064 -3.984 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.890 -9.554 -2.313 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.931 -8.553 -3.353 1.00 0.00 H new ATOM 417 N THR A 28 9.325 -7.330 -1.718 1.00 0.00 N ATOM 418 CA THR A 28 9.807 -5.988 -2.030 1.00 0.00 C ATOM 419 C THR A 28 10.819 -5.528 -0.988 1.00 0.00 C ATOM 420 O THR A 28 11.756 -4.791 -1.297 1.00 0.00 O ATOM 421 CB THR A 28 8.638 -5.005 -2.095 1.00 0.00 C ATOM 422 OG1 THR A 28 7.421 -5.687 -2.345 1.00 0.00 O ATOM 423 CG2 THR A 28 8.801 -3.952 -3.170 1.00 0.00 C ATOM 0 H THR A 28 8.331 -7.381 -1.496 1.00 0.00 H new ATOM 0 HA THR A 28 10.297 -6.017 -3.003 1.00 0.00 H new ATOM 0 HB THR A 28 8.622 -4.512 -1.123 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.145 -6.170 -1.538 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.937 -3.287 -3.162 1.00 0.00 H new ATOM 0 HG22 THR A 28 9.705 -3.374 -2.979 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.878 -4.435 -4.144 1.00 0.00 H new ATOM 431 N HIS A 29 10.623 -5.969 0.251 1.00 0.00 N ATOM 432 CA HIS A 29 11.518 -5.607 1.344 1.00 0.00 C ATOM 433 C HIS A 29 12.933 -6.108 1.074 1.00 0.00 C ATOM 434 O HIS A 29 13.912 -5.494 1.495 1.00 0.00 O ATOM 435 CB HIS A 29 11.001 -6.186 2.663 1.00 0.00 C ATOM 436 CG HIS A 29 11.437 -5.411 3.868 1.00 0.00 C ATOM 437 ND1 HIS A 29 12.329 -4.361 3.807 1.00 0.00 N ATOM 438 CD2 HIS A 29 11.093 -5.536 5.172 1.00 0.00 C ATOM 439 CE1 HIS A 29 12.518 -3.875 5.022 1.00 0.00 C ATOM 440 NE2 HIS A 29 11.779 -4.570 5.866 1.00 0.00 N ATOM 0 H HIS A 29 9.851 -6.578 0.523 1.00 0.00 H new ATOM 0 HA HIS A 29 11.545 -4.520 1.418 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.912 -6.216 2.635 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.346 -7.215 2.759 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.408 -6.260 5.588 1.00 0.00 H new ATOM 0 HE1 HIS A 29 13.166 -3.050 5.280 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.726 -4.414 6.873 1.00 0.00 H new ATOM 449 N ASP A 30 13.031 -7.230 0.368 1.00 0.00 N ATOM 450 CA ASP A 30 14.323 -7.817 0.036 1.00 0.00 C ATOM 451 C ASP A 30 14.971 -7.074 -1.128 1.00 0.00 C ATOM 452 O ASP A 30 16.131 -6.668 -1.052 1.00 0.00 O ATOM 453 CB ASP A 30 14.148 -9.294 -0.320 1.00 0.00 C ATOM 454 CG ASP A 30 15.060 -10.196 0.488 1.00 0.00 C ATOM 455 OD1 ASP A 30 15.009 -10.129 1.734 1.00 0.00 O ATOM 456 OD2 ASP A 30 15.826 -10.971 -0.127 1.00 0.00 O ATOM 0 H ASP A 30 12.229 -7.751 0.014 1.00 0.00 H new ATOM 0 HA ASP A 30 14.975 -7.731 0.905 1.00 0.00 H new ATOM 0 HB2 ASP A 30 13.111 -9.585 -0.151 1.00 0.00 H new ATOM 0 HB3 ASP A 30 14.350 -9.435 -1.382 1.00 0.00 H new ATOM 461 N VAL A 31 14.209 -6.900 -2.202 1.00 0.00 N ATOM 462 CA VAL A 31 14.690 -6.208 -3.391 1.00 0.00 C ATOM 463 C VAL A 31 15.394 -4.904 -3.032 1.00 0.00 C ATOM 464 O VAL A 31 16.450 -4.586 -3.576 1.00 0.00 O ATOM 465 CB VAL A 31 13.537 -5.901 -4.360 1.00 0.00 C ATOM 466 CG1 VAL A 31 14.083 -5.468 -5.704 1.00 0.00 C ATOM 467 CG2 VAL A 31 12.621 -7.108 -4.517 1.00 0.00 C ATOM 0 H VAL A 31 13.247 -7.232 -2.273 1.00 0.00 H new ATOM 0 HA VAL A 31 15.402 -6.876 -3.876 1.00 0.00 H new ATOM 0 HB VAL A 31 12.948 -5.084 -3.943 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.256 -5.254 -6.381 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.691 -4.572 -5.578 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.696 -6.266 -6.122 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.814 -6.865 -5.208 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.192 -7.950 -4.909 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.201 -7.375 -3.547 1.00 0.00 H new ATOM 477 N VAL A 32 14.795 -4.158 -2.114 1.00 0.00 N ATOM 478 CA VAL A 32 15.359 -2.886 -1.676 1.00 0.00 C ATOM 479 C VAL A 32 16.768 -3.070 -1.123 1.00 0.00 C ATOM 480 O VAL A 32 17.600 -2.165 -1.200 1.00 0.00 O ATOM 481 CB VAL A 32 14.473 -2.223 -0.603 1.00 0.00 C ATOM 482 CG1 VAL A 32 15.031 -0.863 -0.210 1.00 0.00 C ATOM 483 CG2 VAL A 32 13.039 -2.099 -1.097 1.00 0.00 C ATOM 0 H VAL A 32 13.919 -4.411 -1.657 1.00 0.00 H new ATOM 0 HA VAL A 32 15.402 -2.237 -2.551 1.00 0.00 H new ATOM 0 HB VAL A 32 14.474 -2.857 0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 32 14.391 -0.412 0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 32 16.037 -0.985 0.190 1.00 0.00 H new ATOM 0 HG13 VAL A 32 15.065 -0.217 -1.087 1.00 0.00 H new ATOM 0 HG21 VAL A 32 12.428 -1.629 -0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 32 13.017 -1.489 -2.000 1.00 0.00 H new ATOM 0 HG23 VAL A 32 12.644 -3.090 -1.319 1.00 0.00 H new ATOM 493 N SER A 33 17.034 -4.247 -0.564 1.00 0.00 N ATOM 494 CA SER A 33 18.344 -4.548 0.000 1.00 0.00 C ATOM 495 C SER A 33 19.403 -4.609 -1.095 1.00 0.00 C ATOM 496 O SER A 33 20.568 -4.280 -0.866 1.00 0.00 O ATOM 497 CB SER A 33 18.304 -5.874 0.762 1.00 0.00 C ATOM 498 OG SER A 33 19.333 -5.935 1.732 1.00 0.00 O ATOM 0 H SER A 33 16.359 -5.008 -0.490 1.00 0.00 H new ATOM 0 HA SER A 33 18.607 -3.749 0.693 1.00 0.00 H new ATOM 0 HB2 SER A 33 17.335 -5.989 1.248 1.00 0.00 H new ATOM 0 HB3 SER A 33 18.410 -6.703 0.062 1.00 0.00 H new ATOM 0 HG SER A 33 19.285 -6.791 2.206 1.00 0.00 H new ATOM 504 N PHE A 34 18.993 -5.030 -2.286 1.00 0.00 N ATOM 505 CA PHE A 34 19.906 -5.134 -3.419 1.00 0.00 C ATOM 506 C PHE A 34 20.406 -3.756 -3.840 1.00 0.00 C ATOM 507 O PHE A 34 21.592 -3.571 -4.113 1.00 0.00 O ATOM 508 CB PHE A 34 19.213 -5.819 -4.598 1.00 0.00 C ATOM 509 CG PHE A 34 20.134 -6.674 -5.423 1.00 0.00 C ATOM 510 CD1 PHE A 34 20.847 -6.128 -6.478 1.00 0.00 C ATOM 511 CD2 PHE A 34 20.284 -8.022 -5.141 1.00 0.00 C ATOM 512 CE1 PHE A 34 21.693 -6.911 -7.238 1.00 0.00 C ATOM 513 CE2 PHE A 34 21.130 -8.811 -5.898 1.00 0.00 C ATOM 514 CZ PHE A 34 21.836 -8.255 -6.948 1.00 0.00 C ATOM 0 H PHE A 34 18.033 -5.305 -2.493 1.00 0.00 H new ATOM 0 HA PHE A 34 20.762 -5.735 -3.111 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.398 -6.437 -4.221 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.766 -5.058 -5.238 1.00 0.00 H new ATOM 0 HD1 PHE A 34 20.740 -5.078 -6.708 1.00 0.00 H new ATOM 0 HD2 PHE A 34 19.734 -8.461 -4.321 1.00 0.00 H new ATOM 0 HE1 PHE A 34 22.243 -6.474 -8.058 1.00 0.00 H new ATOM 0 HE2 PHE A 34 21.239 -9.861 -5.669 1.00 0.00 H new ATOM 0 HZ PHE A 34 22.498 -8.869 -7.541 1.00 0.00 H new ATOM 524 N PHE A 35 19.494 -2.790 -3.890 1.00 0.00 N ATOM 525 CA PHE A 35 19.842 -1.430 -4.279 1.00 0.00 C ATOM 526 C PHE A 35 20.521 -0.693 -3.128 1.00 0.00 C ATOM 527 O PHE A 35 21.653 -0.226 -3.256 1.00 0.00 O ATOM 528 CB PHE A 35 18.590 -0.667 -4.718 1.00 0.00 C ATOM 529 CG PHE A 35 18.836 0.283 -5.857 1.00 0.00 C ATOM 530 CD1 PHE A 35 19.404 -0.162 -7.039 1.00 0.00 C ATOM 531 CD2 PHE A 35 18.499 1.623 -5.742 1.00 0.00 C ATOM 532 CE1 PHE A 35 19.629 0.707 -8.088 1.00 0.00 C ATOM 533 CE2 PHE A 35 18.723 2.499 -6.788 1.00 0.00 C ATOM 534 CZ PHE A 35 19.288 2.041 -7.961 1.00 0.00 C ATOM 0 H PHE A 35 18.508 -2.925 -3.666 1.00 0.00 H new ATOM 0 HA PHE A 35 20.539 -1.484 -5.115 1.00 0.00 H new ATOM 0 HB2 PHE A 35 17.822 -1.383 -5.012 1.00 0.00 H new ATOM 0 HB3 PHE A 35 18.197 -0.109 -3.868 1.00 0.00 H new ATOM 0 HD1 PHE A 35 19.675 -1.203 -7.142 1.00 0.00 H new ATOM 0 HD2 PHE A 35 18.057 1.986 -4.826 1.00 0.00 H new ATOM 0 HE1 PHE A 35 20.070 0.346 -9.005 1.00 0.00 H new ATOM 0 HE2 PHE A 35 18.456 3.541 -6.687 1.00 0.00 H new ATOM 0 HZ PHE A 35 19.464 2.724 -8.779 1.00 0.00 H new ATOM 544 N ARG A 36 19.822 -0.593 -2.000 1.00 0.00 N ATOM 545 CA ARG A 36 20.355 0.084 -0.823 1.00 0.00 C ATOM 546 C ARG A 36 20.600 1.566 -1.112 1.00 0.00 C ATOM 547 O ARG A 36 21.356 1.909 -2.022 1.00 0.00 O ATOM 548 CB ARG A 36 21.658 -0.579 -0.374 1.00 0.00 C ATOM 549 CG ARG A 36 22.017 -0.294 1.074 1.00 0.00 C ATOM 550 CD ARG A 36 23.266 -1.050 1.498 1.00 0.00 C ATOM 551 NE ARG A 36 23.465 -1.013 2.944 1.00 0.00 N ATOM 552 CZ ARG A 36 24.458 -1.636 3.572 1.00 0.00 C ATOM 553 NH1 ARG A 36 25.345 -2.347 2.885 1.00 0.00 N ATOM 554 NH2 ARG A 36 24.566 -1.550 4.892 1.00 0.00 N ATOM 0 H ARG A 36 18.884 -0.973 -1.877 1.00 0.00 H new ATOM 0 HA ARG A 36 19.619 0.003 -0.023 1.00 0.00 H new ATOM 0 HB2 ARG A 36 21.575 -1.657 -0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 36 22.470 -0.236 -1.015 1.00 0.00 H new ATOM 0 HG2 ARG A 36 22.176 0.776 1.207 1.00 0.00 H new ATOM 0 HG3 ARG A 36 21.184 -0.575 1.718 1.00 0.00 H new ATOM 0 HD2 ARG A 36 23.191 -2.086 1.169 1.00 0.00 H new ATOM 0 HD3 ARG A 36 24.136 -0.620 1.001 1.00 0.00 H new ATOM 0 HE ARG A 36 22.803 -0.478 3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 36 25.267 -2.417 1.870 1.00 0.00 H new ATOM 0 HH12 ARG A 36 26.105 -2.823 3.372 1.00 0.00 H new ATOM 0 HH21 ARG A 36 23.887 -1.006 5.425 1.00 0.00 H new ATOM 0 HH22 ARG A 36 25.328 -2.028 5.374 1.00 0.00 H new ATOM 568 N PRO A 37 19.964 2.467 -0.341 1.00 0.00 N ATOM 569 CA PRO A 37 20.125 3.913 -0.528 1.00 0.00 C ATOM 570 C PRO A 37 21.495 4.406 -0.077 1.00 0.00 C ATOM 571 O PRO A 37 21.925 4.133 1.044 1.00 0.00 O ATOM 572 CB PRO A 37 19.025 4.509 0.353 1.00 0.00 C ATOM 573 CG PRO A 37 18.805 3.489 1.417 1.00 0.00 C ATOM 574 CD PRO A 37 19.042 2.153 0.768 1.00 0.00 C ATOM 0 HA PRO A 37 20.051 4.199 -1.577 1.00 0.00 H new ATOM 0 HB2 PRO A 37 19.331 5.465 0.777 1.00 0.00 H new ATOM 0 HB3 PRO A 37 18.114 4.690 -0.218 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.488 3.643 2.252 1.00 0.00 H new ATOM 0 HG3 PRO A 37 17.793 3.554 1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 37 19.482 1.440 1.466 1.00 0.00 H new ATOM 0 HD3 PRO A 37 18.113 1.713 0.405 1.00 0.00 H new ATOM 582 N LYS A 38 22.174 5.135 -0.955 1.00 0.00 N ATOM 583 CA LYS A 38 23.497 5.667 -0.646 1.00 0.00 C ATOM 584 C LYS A 38 23.775 6.933 -1.450 1.00 0.00 C ATOM 585 O LYS A 38 24.175 6.867 -2.613 1.00 0.00 O ATOM 586 CB LYS A 38 24.574 4.614 -0.932 1.00 0.00 C ATOM 587 CG LYS A 38 25.181 4.011 0.324 1.00 0.00 C ATOM 588 CD LYS A 38 26.348 3.094 -0.009 1.00 0.00 C ATOM 589 CE LYS A 38 27.580 3.886 -0.418 1.00 0.00 C ATOM 590 NZ LYS A 38 28.575 3.037 -1.126 1.00 0.00 N ATOM 0 H LYS A 38 21.831 5.371 -1.886 1.00 0.00 H new ATOM 0 HA LYS A 38 23.522 5.921 0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 38 24.140 3.817 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 38 25.366 5.068 -1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 38 25.520 4.809 0.985 1.00 0.00 H new ATOM 0 HG3 LYS A 38 24.419 3.451 0.865 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.583 2.474 0.856 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.063 2.419 -0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 38 27.283 4.712 -1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 38 28.041 4.324 0.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 29.400 3.614 -1.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 28.878 2.263 -0.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.144 2.640 -1.985 1.00 0.00 H new ATOM 604 N LYS A 39 23.563 8.085 -0.823 1.00 0.00 N ATOM 605 CA LYS A 39 23.791 9.366 -1.477 1.00 0.00 C ATOM 606 C LYS A 39 25.012 10.066 -0.891 1.00 0.00 C ATOM 607 O LYS A 39 25.359 9.861 0.272 1.00 0.00 O ATOM 608 CB LYS A 39 22.558 10.262 -1.332 1.00 0.00 C ATOM 609 CG LYS A 39 22.482 11.368 -2.371 1.00 0.00 C ATOM 610 CD LYS A 39 21.834 10.882 -3.658 1.00 0.00 C ATOM 611 CE LYS A 39 20.873 11.912 -4.225 1.00 0.00 C ATOM 612 NZ LYS A 39 19.592 11.951 -3.468 1.00 0.00 N ATOM 0 H LYS A 39 23.233 8.157 0.139 1.00 0.00 H new ATOM 0 HA LYS A 39 23.975 9.178 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 39 21.662 9.646 -1.404 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.559 10.709 -0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.912 12.206 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 39 23.485 11.737 -2.585 1.00 0.00 H new ATOM 0 HD2 LYS A 39 22.607 10.661 -4.394 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.300 9.951 -3.468 1.00 0.00 H new ATOM 0 HE2 LYS A 39 21.340 12.897 -4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.670 11.682 -5.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.963 12.666 -3.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.134 11.019 -3.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.783 12.195 -2.475 1.00 0.00 H new ATOM 626 N LYS A 40 25.661 10.894 -1.704 1.00 0.00 N ATOM 627 CA LYS A 40 26.844 11.626 -1.265 1.00 0.00 C ATOM 628 C LYS A 40 26.537 12.477 -0.037 1.00 0.00 C ATOM 629 O LYS A 40 25.384 12.830 0.212 1.00 0.00 O ATOM 630 CB LYS A 40 27.370 12.513 -2.396 1.00 0.00 C ATOM 631 CG LYS A 40 28.442 11.846 -3.246 1.00 0.00 C ATOM 632 CD LYS A 40 29.790 12.531 -3.084 1.00 0.00 C ATOM 633 CE LYS A 40 29.830 13.864 -3.811 1.00 0.00 C ATOM 634 NZ LYS A 40 31.156 14.117 -4.439 1.00 0.00 N ATOM 0 H LYS A 40 25.388 11.075 -2.670 1.00 0.00 H new ATOM 0 HA LYS A 40 27.610 10.898 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 40 26.537 12.801 -3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 40 27.776 13.430 -1.968 1.00 0.00 H new ATOM 0 HG2 LYS A 40 28.530 10.797 -2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.144 11.871 -4.294 1.00 0.00 H new ATOM 0 HD2 LYS A 40 29.995 12.687 -2.025 1.00 0.00 H new ATOM 0 HD3 LYS A 40 30.577 11.882 -3.468 1.00 0.00 H new ATOM 0 HE2 LYS A 40 29.056 13.882 -4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 40 29.602 14.667 -3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 31.140 15.037 -4.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 31.892 14.126 -3.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 31.363 13.366 -5.128 1.00 0.00 H new ATOM 648 N LYS A 41 27.573 12.800 0.728 1.00 0.00 N ATOM 649 CA LYS A 41 27.412 13.608 1.930 1.00 0.00 C ATOM 650 C LYS A 41 28.515 14.656 2.034 1.00 0.00 C ATOM 651 O LYS A 41 29.473 14.643 1.262 1.00 0.00 O ATOM 652 CB LYS A 41 27.419 12.717 3.173 1.00 0.00 C ATOM 653 CG LYS A 41 28.582 11.735 3.209 1.00 0.00 C ATOM 654 CD LYS A 41 28.300 10.508 2.359 1.00 0.00 C ATOM 655 CE LYS A 41 29.016 9.281 2.896 1.00 0.00 C ATOM 656 NZ LYS A 41 30.308 9.042 2.199 1.00 0.00 N ATOM 0 H LYS A 41 28.533 12.515 0.537 1.00 0.00 H new ATOM 0 HA LYS A 41 26.453 14.123 1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 41 27.458 13.347 4.062 1.00 0.00 H new ATOM 0 HB3 LYS A 41 26.483 12.161 3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 41 29.486 12.227 2.851 1.00 0.00 H new ATOM 0 HG3 LYS A 41 28.771 11.430 4.238 1.00 0.00 H new ATOM 0 HD2 LYS A 41 27.226 10.321 2.333 1.00 0.00 H new ATOM 0 HD3 LYS A 41 28.616 10.695 1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 41 29.197 9.405 3.964 1.00 0.00 H new ATOM 0 HE3 LYS A 41 28.375 8.407 2.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 30.765 8.196 2.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 30.133 8.898 1.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 30.931 9.865 2.330 1.00 0.00 H new ATOM 670 N HIS A 42 28.375 15.563 2.997 1.00 0.00 N ATOM 671 CA HIS A 42 29.360 16.617 3.203 1.00 0.00 C ATOM 672 C HIS A 42 29.682 16.777 4.685 1.00 0.00 C ATOM 673 O HIS A 42 30.838 16.502 5.071 1.00 0.00 O ATOM 674 CB HIS A 42 28.845 17.943 2.632 1.00 0.00 C ATOM 675 CG HIS A 42 29.612 18.414 1.434 1.00 0.00 C ATOM 676 ND1 HIS A 42 30.303 17.562 0.600 1.00 0.00 N ATOM 677 CD2 HIS A 42 29.792 19.658 0.932 1.00 0.00 C ATOM 678 CE1 HIS A 42 30.878 18.262 -0.362 1.00 0.00 C ATOM 679 NE2 HIS A 42 30.583 19.536 -0.184 1.00 0.00 N ATOM 680 OXT HIS A 42 28.777 17.177 5.447 1.00 0.00 O ATOM 0 H HIS A 42 27.589 15.588 3.646 1.00 0.00 H new ATOM 0 HA HIS A 42 30.274 16.335 2.680 1.00 0.00 H new ATOM 0 HB2 HIS A 42 27.795 17.830 2.360 1.00 0.00 H new ATOM 0 HB3 HIS A 42 28.893 18.707 3.408 1.00 0.00 H new ATOM 0 HD1 HIS A 42 30.361 16.549 0.708 1.00 0.00 H new ATOM 0 HD2 HIS A 42 29.389 20.576 1.334 1.00 0.00 H new ATOM 0 HE1 HIS A 42 31.486 17.860 -1.159 1.00 0.00 H new TER 689 HIS A 42