USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 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 CYS N :NH3+ -152:sc= 0.514 (180deg=0.115) USER MOD Single : A 4 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.016) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.479 X(o=-0.48,f=-0.013) USER MOD Single : A 14 GLN : amide:sc=-0.00554 X(o=-0.0055,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00647 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.450 -0.020 0.062 1.00 4.15 N ATOM 2 CA CYS A 1 2.199 -0.024 -1.189 1.00 32.24 C ATOM 3 C CYS A 1 1.281 0.268 -2.372 1.00 61.44 C ATOM 4 O CYS A 1 1.005 -0.612 -3.189 1.00 24.35 O ATOM 5 CB CYS A 1 2.893 -1.373 -1.387 1.00 73.15 C ATOM 6 SG CYS A 1 1.820 -2.813 -1.082 1.00 73.33 S ATOM 0 H1 CYS A 1 2.080 0.253 0.843 1.00 4.15 H new ATOM 0 H2 CYS A 1 0.666 0.660 -0.005 1.00 4.15 H new ATOM 0 H3 CYS A 1 1.069 -0.971 0.241 1.00 4.15 H new ATOM 0 HA CYS A 1 2.954 0.760 -1.136 1.00 32.24 H new ATOM 0 HB2 CYS A 1 3.274 -1.427 -2.407 1.00 73.15 H new ATOM 0 HB3 CYS A 1 3.754 -1.428 -0.721 1.00 73.15 H new ATOM 11 N ILE A 2 0.812 1.508 -2.459 1.00 22.23 N ATOM 12 CA ILE A 2 -0.073 1.916 -3.543 1.00 23.23 C ATOM 13 C ILE A 2 -1.391 1.151 -3.493 1.00 51.14 C ATOM 14 O ILE A 2 -1.435 -0.049 -3.763 1.00 40.34 O ATOM 15 CB ILE A 2 0.584 1.696 -4.918 1.00 40.24 C ATOM 16 CG1 ILE A 2 1.938 2.407 -4.981 1.00 34.10 C ATOM 17 CG2 ILE A 2 -0.332 2.191 -6.028 1.00 11.14 C ATOM 18 CD1 ILE A 2 1.837 3.911 -4.856 1.00 34.13 C ATOM 0 H ILE A 2 1.030 2.248 -1.792 1.00 22.23 H new ATOM 0 HA ILE A 2 -0.268 2.980 -3.409 1.00 23.23 H new ATOM 0 HB ILE A 2 0.749 0.628 -5.058 1.00 40.24 H new ATOM 0 HG12 ILE A 2 2.577 2.026 -4.184 1.00 34.10 H new ATOM 0 HG13 ILE A 2 2.425 2.161 -5.925 1.00 34.10 H new ATOM 0 HG21 ILE A 2 0.146 2.029 -6.994 1.00 11.14 H new ATOM 0 HG22 ILE A 2 -1.274 1.644 -5.993 1.00 11.14 H new ATOM 0 HG23 ILE A 2 -0.525 3.255 -5.893 1.00 11.14 H new ATOM 0 HD11 ILE A 2 2.834 4.348 -4.909 1.00 34.13 H new ATOM 0 HD12 ILE A 2 1.225 4.303 -5.668 1.00 34.13 H new ATOM 0 HD13 ILE A 2 1.379 4.167 -3.901 1.00 34.13 H new ATOM 30 N ALA A 3 -2.464 1.855 -3.148 1.00 74.22 N ATOM 31 CA ALA A 3 -3.785 1.244 -3.067 1.00 71.53 C ATOM 32 C ALA A 3 -4.202 0.657 -4.412 1.00 2.11 C ATOM 33 O ALA A 3 -3.657 1.020 -5.455 1.00 0.52 O ATOM 34 CB ALA A 3 -4.810 2.263 -2.593 1.00 74.14 C ATOM 0 H ALA A 3 -2.444 2.849 -2.920 1.00 74.22 H new ATOM 0 HA ALA A 3 -3.738 0.430 -2.344 1.00 71.53 H new ATOM 0 HB1 ALA A 3 -5.792 1.793 -2.537 1.00 74.14 H new ATOM 0 HB2 ALA A 3 -4.528 2.631 -1.607 1.00 74.14 H new ATOM 0 HB3 ALA A 3 -4.846 3.096 -3.295 1.00 74.14 H new ATOM 40 N HIS A 4 -5.171 -0.253 -4.381 1.00 3.51 N ATOM 41 CA HIS A 4 -5.660 -0.890 -5.598 1.00 54.42 C ATOM 42 C HIS A 4 -6.012 0.154 -6.654 1.00 40.10 C ATOM 43 O HIS A 4 -6.865 1.014 -6.431 1.00 61.24 O ATOM 44 CB HIS A 4 -6.884 -1.753 -5.290 1.00 52.13 C ATOM 45 CG HIS A 4 -6.588 -3.221 -5.253 1.00 2.40 C ATOM 46 ND1 HIS A 4 -5.837 -3.812 -4.259 1.00 1.31 N ATOM 47 CD2 HIS A 4 -6.948 -4.218 -6.094 1.00 65.12 C ATOM 48 CE1 HIS A 4 -5.746 -5.109 -4.491 1.00 51.13 C ATOM 49 NE2 HIS A 4 -6.412 -5.381 -5.599 1.00 21.50 N ATOM 0 H HIS A 4 -5.632 -0.565 -3.527 1.00 3.51 H new ATOM 0 HA HIS A 4 -4.866 -1.525 -5.991 1.00 54.42 H new ATOM 0 HB2 HIS A 4 -7.299 -1.450 -4.329 1.00 52.13 H new ATOM 0 HB3 HIS A 4 -7.650 -1.564 -6.042 1.00 52.13 H new ATOM 0 HD2 HIS A 4 -7.546 -4.118 -6.988 1.00 65.12 H new ATOM 0 HE1 HIS A 4 -5.217 -5.825 -3.879 1.00 51.13 H new ATOM 0 HE2 HIS A 4 -6.512 -6.305 -6.019 1.00 21.50 H new ATOM 57 N TYR A 5 -5.349 0.073 -7.802 1.00 52.33 N ATOM 58 CA TYR A 5 -5.589 1.013 -8.891 1.00 75.22 C ATOM 59 C TYR A 5 -5.277 2.441 -8.457 1.00 2.50 C ATOM 60 O TYR A 5 -5.946 3.388 -8.869 1.00 11.24 O ATOM 61 CB TYR A 5 -7.041 0.918 -9.364 1.00 31.41 C ATOM 62 CG TYR A 5 -7.570 -0.498 -9.415 1.00 64.13 C ATOM 63 CD1 TYR A 5 -6.780 -1.538 -9.891 1.00 32.24 C ATOM 64 CD2 TYR A 5 -8.858 -0.796 -8.990 1.00 12.44 C ATOM 65 CE1 TYR A 5 -7.259 -2.833 -9.940 1.00 60.21 C ATOM 66 CE2 TYR A 5 -9.345 -2.088 -9.034 1.00 43.31 C ATOM 67 CZ TYR A 5 -8.542 -3.103 -9.510 1.00 45.13 C ATOM 68 OH TYR A 5 -9.023 -4.391 -9.558 1.00 20.15 O ATOM 0 H TYR A 5 -4.641 -0.634 -8.003 1.00 52.33 H new ATOM 0 HA TYR A 5 -4.927 0.750 -9.716 1.00 75.22 H new ATOM 0 HB2 TYR A 5 -7.671 1.508 -8.698 1.00 31.41 H new ATOM 0 HB3 TYR A 5 -7.121 1.363 -10.356 1.00 31.41 H new ATOM 0 HD1 TYR A 5 -5.775 -1.330 -10.228 1.00 32.24 H new ATOM 0 HD2 TYR A 5 -9.490 -0.003 -8.618 1.00 12.44 H new ATOM 0 HE1 TYR A 5 -6.633 -3.630 -10.313 1.00 60.21 H new ATOM 0 HE2 TYR A 5 -10.349 -2.302 -8.698 1.00 43.31 H new ATOM 0 HH TYR A 5 -9.942 -4.410 -9.218 1.00 20.15 H new ATOM 78 N GLY A 6 -4.253 2.589 -7.622 1.00 21.34 N ATOM 79 CA GLY A 6 -3.868 3.904 -7.145 1.00 4.12 C ATOM 80 C GLY A 6 -2.723 4.497 -7.942 1.00 4.24 C ATOM 81 O GLY A 6 -2.057 3.796 -8.704 1.00 31.55 O ATOM 0 H GLY A 6 -3.683 1.821 -7.267 1.00 21.34 H new ATOM 0 HA2 GLY A 6 -4.728 4.572 -7.197 1.00 4.12 H new ATOM 0 HA3 GLY A 6 -3.580 3.837 -6.096 1.00 4.12 H new ATOM 85 N LYS A 7 -2.492 5.794 -7.768 1.00 14.22 N ATOM 86 CA LYS A 7 -1.420 6.483 -8.476 1.00 54.24 C ATOM 87 C LYS A 7 -0.055 6.043 -7.958 1.00 0.41 C ATOM 88 O LYS A 7 0.083 5.647 -6.800 1.00 74.33 O ATOM 89 CB LYS A 7 -1.572 7.998 -8.324 1.00 1.41 C ATOM 90 CG LYS A 7 -1.689 8.734 -9.648 1.00 2.25 C ATOM 91 CD LYS A 7 -0.413 9.489 -9.981 1.00 25.42 C ATOM 92 CE LYS A 7 -0.162 10.622 -8.998 1.00 54.20 C ATOM 93 NZ LYS A 7 0.508 11.782 -9.648 1.00 42.02 N ATOM 0 H LYS A 7 -3.034 6.390 -7.142 1.00 14.22 H new ATOM 0 HA LYS A 7 -1.489 6.222 -9.532 1.00 54.24 H new ATOM 0 HB2 LYS A 7 -2.456 8.207 -7.722 1.00 1.41 H new ATOM 0 HB3 LYS A 7 -0.714 8.388 -7.776 1.00 1.41 H new ATOM 0 HG2 LYS A 7 -1.909 8.022 -10.443 1.00 2.25 H new ATOM 0 HG3 LYS A 7 -2.525 9.432 -9.605 1.00 2.25 H new ATOM 0 HD2 LYS A 7 0.432 8.801 -9.968 1.00 25.42 H new ATOM 0 HD3 LYS A 7 -0.480 9.891 -10.992 1.00 25.42 H new ATOM 0 HE2 LYS A 7 -1.109 10.945 -8.566 1.00 54.20 H new ATOM 0 HE3 LYS A 7 0.456 10.260 -8.176 1.00 54.20 H new ATOM 0 HZ1 LYS A 7 0.661 12.533 -8.945 1.00 42.02 H new ATOM 0 HZ2 LYS A 7 1.424 11.480 -10.038 1.00 42.02 H new ATOM 0 HZ3 LYS A 7 -0.093 12.144 -10.416 1.00 42.02 H new ATOM 107 N CYS A 8 0.953 6.118 -8.821 1.00 74.31 N ATOM 108 CA CYS A 8 2.308 5.729 -8.451 1.00 32.54 C ATOM 109 C CYS A 8 3.262 6.915 -8.553 1.00 13.34 C ATOM 110 O CYS A 8 3.067 7.812 -9.373 1.00 43.41 O ATOM 111 CB CYS A 8 2.797 4.589 -9.347 1.00 34.23 C ATOM 112 SG CYS A 8 3.239 3.070 -8.443 1.00 42.12 S ATOM 0 H CYS A 8 0.856 6.445 -9.782 1.00 74.31 H new ATOM 0 HA CYS A 8 2.291 5.387 -7.416 1.00 32.54 H new ATOM 0 HB2 CYS A 8 2.020 4.353 -10.074 1.00 34.23 H new ATOM 0 HB3 CYS A 8 3.666 4.930 -9.909 1.00 34.23 H new ATOM 117 N ASP A 9 4.292 6.913 -7.714 1.00 60.42 N ATOM 118 CA ASP A 9 5.277 7.988 -7.710 1.00 64.42 C ATOM 119 C ASP A 9 6.184 7.899 -8.934 1.00 74.41 C ATOM 120 O ASP A 9 6.599 8.916 -9.487 1.00 4.24 O ATOM 121 CB ASP A 9 6.117 7.934 -6.433 1.00 64.32 C ATOM 122 CG ASP A 9 5.406 8.552 -5.246 1.00 20.02 C ATOM 123 OD1 ASP A 9 5.038 9.742 -5.329 1.00 51.21 O ATOM 124 OD2 ASP A 9 5.218 7.846 -4.233 1.00 22.13 O ATOM 0 H ASP A 9 4.466 6.179 -7.028 1.00 60.42 H new ATOM 0 HA ASP A 9 4.742 8.937 -7.744 1.00 64.42 H new ATOM 0 HB2 ASP A 9 6.362 6.896 -6.206 1.00 64.32 H new ATOM 0 HB3 ASP A 9 7.060 8.455 -6.600 1.00 64.32 H new ATOM 129 N GLY A 10 6.487 6.673 -9.352 1.00 51.30 N ATOM 130 CA GLY A 10 7.343 6.474 -10.507 1.00 0.02 C ATOM 131 C GLY A 10 8.609 5.713 -10.166 1.00 34.32 C ATOM 132 O GLY A 10 8.780 4.565 -10.577 1.00 32.45 O ATOM 0 H GLY A 10 6.155 5.815 -8.911 1.00 51.30 H new ATOM 0 HA2 GLY A 10 6.792 5.931 -11.275 1.00 0.02 H new ATOM 0 HA3 GLY A 10 7.608 7.443 -10.930 1.00 0.02 H new ATOM 136 N ILE A 11 9.498 6.353 -9.414 1.00 40.05 N ATOM 137 CA ILE A 11 10.754 5.729 -9.020 1.00 25.45 C ATOM 138 C ILE A 11 10.507 4.446 -8.232 1.00 4.40 C ATOM 139 O ILE A 11 11.346 3.545 -8.215 1.00 60.14 O ATOM 140 CB ILE A 11 11.614 6.682 -8.169 1.00 44.33 C ATOM 141 CG1 ILE A 11 13.081 6.601 -8.598 1.00 52.45 C ATOM 142 CG2 ILE A 11 11.470 6.350 -6.692 1.00 2.34 C ATOM 143 CD1 ILE A 11 13.653 5.202 -8.535 1.00 55.43 C ATOM 0 H ILE A 11 9.371 7.303 -9.066 1.00 40.05 H new ATOM 0 HA ILE A 11 11.290 5.492 -9.939 1.00 25.45 H new ATOM 0 HB ILE A 11 11.264 7.702 -8.328 1.00 44.33 H new ATOM 0 HG12 ILE A 11 13.174 6.977 -9.617 1.00 52.45 H new ATOM 0 HG13 ILE A 11 13.674 7.256 -7.960 1.00 52.45 H new ATOM 0 HG21 ILE A 11 12.084 7.032 -6.104 1.00 2.34 H new ATOM 0 HG22 ILE A 11 10.426 6.454 -6.396 1.00 2.34 H new ATOM 0 HG23 ILE A 11 11.797 5.325 -6.516 1.00 2.34 H new ATOM 0 HD11 ILE A 11 14.696 5.221 -8.853 1.00 55.43 H new ATOM 0 HD12 ILE A 11 13.592 4.830 -7.512 1.00 55.43 H new ATOM 0 HD13 ILE A 11 13.084 4.546 -9.194 1.00 55.43 H new ATOM 155 N ILE A 12 9.351 4.371 -7.582 1.00 51.41 N ATOM 156 CA ILE A 12 8.992 3.198 -6.795 1.00 41.10 C ATOM 157 C ILE A 12 8.098 2.254 -7.592 1.00 24.11 C ATOM 158 O ILE A 12 6.881 2.422 -7.632 1.00 55.35 O ATOM 159 CB ILE A 12 8.271 3.593 -5.493 1.00 32.22 C ATOM 160 CG1 ILE A 12 9.139 4.549 -4.673 1.00 1.22 C ATOM 161 CG2 ILE A 12 7.927 2.353 -4.681 1.00 70.11 C ATOM 162 CD1 ILE A 12 8.511 5.910 -4.467 1.00 62.13 C ATOM 0 H ILE A 12 8.647 5.109 -7.585 1.00 51.41 H new ATOM 0 HA ILE A 12 9.923 2.689 -6.545 1.00 41.10 H new ATOM 0 HB ILE A 12 7.343 4.105 -5.750 1.00 32.22 H new ATOM 0 HG12 ILE A 12 9.341 4.100 -3.700 1.00 1.22 H new ATOM 0 HG13 ILE A 12 10.100 4.673 -5.172 1.00 1.22 H new ATOM 0 HG21 ILE A 12 7.418 2.648 -3.764 1.00 70.11 H new ATOM 0 HG22 ILE A 12 7.274 1.705 -5.266 1.00 70.11 H new ATOM 0 HG23 ILE A 12 8.842 1.816 -4.431 1.00 70.11 H new ATOM 0 HD11 ILE A 12 9.182 6.535 -3.878 1.00 62.13 H new ATOM 0 HD12 ILE A 12 8.334 6.379 -5.435 1.00 62.13 H new ATOM 0 HD13 ILE A 12 7.563 5.798 -3.940 1.00 62.13 H new ATOM 174 N ASN A 13 8.713 1.259 -8.223 1.00 74.43 N ATOM 175 CA ASN A 13 7.972 0.286 -9.019 1.00 24.45 C ATOM 176 C ASN A 13 7.507 -0.882 -8.154 1.00 61.31 C ATOM 177 O ASN A 13 7.018 -1.889 -8.666 1.00 2.01 O ATOM 178 CB ASN A 13 8.840 -0.230 -10.168 1.00 61.33 C ATOM 179 CG ASN A 13 9.200 0.862 -11.156 1.00 52.45 C ATOM 180 OD1 ASN A 13 8.690 0.894 -12.277 1.00 24.22 O ATOM 181 ND2 ASN A 13 10.082 1.765 -10.745 1.00 2.34 N ATOM 0 H ASN A 13 9.721 1.105 -8.199 1.00 74.43 H new ATOM 0 HA ASN A 13 7.094 0.783 -9.431 1.00 24.45 H new ATOM 0 HB2 ASN A 13 9.754 -0.665 -9.763 1.00 61.33 H new ATOM 0 HB3 ASN A 13 8.311 -1.028 -10.689 1.00 61.33 H new ATOM 0 HD21 ASN A 13 10.362 2.524 -11.366 1.00 2.34 H new ATOM 0 HD22 ASN A 13 10.479 1.700 -9.808 1.00 2.34 H new ATOM 188 N GLN A 14 7.663 -0.739 -6.842 1.00 14.00 N ATOM 189 CA GLN A 14 7.258 -1.782 -5.907 1.00 24.11 C ATOM 190 C GLN A 14 5.756 -1.732 -5.652 1.00 34.12 C ATOM 191 O GLN A 14 5.312 -1.376 -4.560 1.00 20.55 O ATOM 192 CB GLN A 14 8.017 -1.635 -4.587 1.00 11.13 C ATOM 193 CG GLN A 14 9.459 -2.109 -4.658 1.00 24.23 C ATOM 194 CD GLN A 14 10.409 -1.023 -5.123 1.00 13.20 C ATOM 195 OE1 GLN A 14 10.877 -0.208 -4.327 1.00 33.43 O ATOM 196 NE2 GLN A 14 10.699 -1.005 -6.419 1.00 12.23 N ATOM 0 H GLN A 14 8.067 0.088 -6.403 1.00 14.00 H new ATOM 0 HA GLN A 14 7.500 -2.747 -6.352 1.00 24.11 H new ATOM 0 HB2 GLN A 14 8.002 -0.588 -4.284 1.00 11.13 H new ATOM 0 HB3 GLN A 14 7.496 -2.199 -3.813 1.00 11.13 H new ATOM 0 HG2 GLN A 14 9.770 -2.462 -3.675 1.00 24.23 H new ATOM 0 HG3 GLN A 14 9.525 -2.959 -5.337 1.00 24.23 H new ATOM 0 HE21 GLN A 14 10.289 -1.700 -7.043 1.00 12.23 H new ATOM 0 HE22 GLN A 14 11.332 -0.297 -6.790 1.00 12.23 H new ATOM 205 N CYS A 15 4.976 -2.090 -6.667 1.00 30.04 N ATOM 206 CA CYS A 15 3.523 -2.085 -6.554 1.00 35.43 C ATOM 207 C CYS A 15 2.993 -3.492 -6.286 1.00 42.54 C ATOM 208 O CYS A 15 2.947 -4.331 -7.186 1.00 54.12 O ATOM 209 CB CYS A 15 2.893 -1.526 -7.831 1.00 14.33 C ATOM 210 SG CYS A 15 1.094 -1.257 -7.717 1.00 24.02 S ATOM 0 H CYS A 15 5.327 -2.387 -7.577 1.00 30.04 H new ATOM 0 HA CYS A 15 3.251 -1.447 -5.713 1.00 35.43 H new ATOM 0 HB2 CYS A 15 3.376 -0.581 -8.078 1.00 14.33 H new ATOM 0 HB3 CYS A 15 3.096 -2.212 -8.654 1.00 14.33 H new ATOM 215 N CYS A 16 2.595 -3.741 -5.044 1.00 20.45 N ATOM 216 CA CYS A 16 2.069 -5.045 -4.656 1.00 0.40 C ATOM 217 C CYS A 16 0.929 -5.467 -5.578 1.00 60.22 C ATOM 218 O CYS A 16 1.039 -6.454 -6.307 1.00 2.44 O ATOM 219 CB CYS A 16 1.581 -5.010 -3.206 1.00 60.43 C ATOM 220 SG CYS A 16 2.825 -4.413 -2.017 1.00 53.40 S ATOM 0 H CYS A 16 2.626 -3.057 -4.288 1.00 20.45 H new ATOM 0 HA CYS A 16 2.874 -5.775 -4.744 1.00 0.40 H new ATOM 0 HB2 CYS A 16 0.700 -4.371 -3.146 1.00 60.43 H new ATOM 0 HB3 CYS A 16 1.268 -6.013 -2.915 1.00 60.43 H new ATOM 225 N ASP A 17 -0.165 -4.714 -5.541 1.00 24.01 N ATOM 226 CA ASP A 17 -1.325 -5.009 -6.374 1.00 2.12 C ATOM 227 C ASP A 17 -1.814 -3.753 -7.088 1.00 13.10 C ATOM 228 O ASP A 17 -1.492 -2.627 -6.707 1.00 73.32 O ATOM 229 CB ASP A 17 -2.452 -5.600 -5.525 1.00 44.11 C ATOM 230 CG ASP A 17 -2.618 -7.091 -5.741 1.00 71.23 C ATOM 231 OD1 ASP A 17 -1.591 -7.790 -5.870 1.00 54.10 O ATOM 232 OD2 ASP A 17 -3.775 -7.560 -5.783 1.00 13.53 O ATOM 0 H ASP A 17 -0.273 -3.895 -4.943 1.00 24.01 H new ATOM 0 HA ASP A 17 -1.026 -5.739 -7.126 1.00 2.12 H new ATOM 0 HB2 ASP A 17 -2.248 -5.409 -4.471 1.00 44.11 H new ATOM 0 HB3 ASP A 17 -3.387 -5.095 -5.765 1.00 44.11 H new ATOM 237 N PRO A 18 -2.611 -3.948 -8.150 1.00 4.14 N ATOM 238 CA PRO A 18 -3.000 -5.283 -8.612 1.00 71.14 C ATOM 239 C PRO A 18 -1.832 -6.048 -9.225 1.00 22.00 C ATOM 240 O PRO A 18 -1.581 -7.201 -8.875 1.00 32.32 O ATOM 241 CB PRO A 18 -4.065 -4.994 -9.673 1.00 70.23 C ATOM 242 CG PRO A 18 -3.750 -3.623 -10.162 1.00 53.42 C ATOM 243 CD PRO A 18 -3.192 -2.880 -8.980 1.00 45.32 C ATOM 0 HA PRO A 18 -3.352 -5.911 -7.794 1.00 71.14 H new ATOM 0 HB2 PRO A 18 -4.025 -5.722 -10.483 1.00 70.23 H new ATOM 0 HB3 PRO A 18 -5.068 -5.043 -9.250 1.00 70.23 H new ATOM 0 HG2 PRO A 18 -3.028 -3.656 -10.978 1.00 53.42 H new ATOM 0 HG3 PRO A 18 -4.643 -3.131 -10.546 1.00 53.42 H new ATOM 0 HD2 PRO A 18 -2.440 -2.151 -9.282 1.00 45.32 H new ATOM 0 HD3 PRO A 18 -3.969 -2.333 -8.446 1.00 45.32 H new ATOM 251 N TRP A 19 -1.121 -5.399 -10.140 1.00 23.03 N ATOM 252 CA TRP A 19 0.022 -6.019 -10.801 1.00 21.14 C ATOM 253 C TRP A 19 1.256 -5.128 -10.705 1.00 33.35 C ATOM 254 O TRP A 19 2.007 -5.194 -9.730 1.00 52.24 O ATOM 255 CB TRP A 19 -0.304 -6.304 -12.268 1.00 3.33 C ATOM 256 CG TRP A 19 -1.353 -7.358 -12.449 1.00 72.23 C ATOM 257 CD1 TRP A 19 -2.691 -7.159 -12.640 1.00 2.04 C ATOM 258 CD2 TRP A 19 -1.152 -8.776 -12.456 1.00 3.33 C ATOM 259 NE1 TRP A 19 -3.333 -8.367 -12.764 1.00 30.42 N ATOM 260 CE2 TRP A 19 -2.411 -9.375 -12.656 1.00 0.54 C ATOM 261 CE3 TRP A 19 -0.030 -9.597 -12.314 1.00 72.23 C ATOM 262 CZ2 TRP A 19 -2.577 -10.756 -12.716 1.00 1.43 C ATOM 263 CZ3 TRP A 19 -0.197 -10.968 -12.374 1.00 4.31 C ATOM 264 CH2 TRP A 19 -1.462 -11.536 -12.574 1.00 2.11 C ATOM 0 H TRP A 19 -1.316 -4.444 -10.441 1.00 23.03 H new ATOM 0 HA TRP A 19 0.236 -6.960 -10.294 1.00 21.14 H new ATOM 0 HB2 TRP A 19 -0.639 -5.382 -12.744 1.00 3.33 H new ATOM 0 HB3 TRP A 19 0.606 -6.615 -12.781 1.00 3.33 H new ATOM 0 HD1 TRP A 19 -3.173 -6.194 -12.687 1.00 2.04 H new ATOM 0 HE1 TRP A 19 -4.334 -8.493 -12.912 1.00 30.42 H new ATOM 0 HE3 TRP A 19 0.949 -9.168 -12.160 1.00 72.23 H new ATOM 0 HZ2 TRP A 19 -3.551 -11.196 -12.869 1.00 1.43 H new ATOM 0 HZ3 TRP A 19 0.663 -11.612 -12.265 1.00 4.31 H new ATOM 0 HH2 TRP A 19 -1.559 -12.611 -12.617 1.00 2.11 H new ATOM 275 N LEU A 20 1.460 -4.296 -11.720 1.00 33.13 N ATOM 276 CA LEU A 20 2.603 -3.391 -11.749 1.00 44.02 C ATOM 277 C LEU A 20 2.166 -1.972 -12.099 1.00 61.23 C ATOM 278 O LEU A 20 1.088 -1.763 -12.657 1.00 23.01 O ATOM 279 CB LEU A 20 3.641 -3.881 -12.761 1.00 31.34 C ATOM 280 CG LEU A 20 3.087 -4.529 -14.030 1.00 51.12 C ATOM 281 CD1 LEU A 20 2.156 -3.570 -14.756 1.00 35.24 C ATOM 282 CD2 LEU A 20 4.222 -4.967 -14.944 1.00 72.03 C ATOM 0 H LEU A 20 0.849 -4.229 -12.534 1.00 33.13 H new ATOM 0 HA LEU A 20 3.050 -3.379 -10.755 1.00 44.02 H new ATOM 0 HB2 LEU A 20 4.264 -3.035 -13.051 1.00 31.34 H new ATOM 0 HB3 LEU A 20 4.292 -4.600 -12.264 1.00 31.34 H new ATOM 0 HG LEU A 20 2.515 -5.412 -13.744 1.00 51.12 H new ATOM 0 HD11 LEU A 20 1.771 -4.048 -15.657 1.00 35.24 H new ATOM 0 HD12 LEU A 20 1.325 -3.305 -14.103 1.00 35.24 H new ATOM 0 HD13 LEU A 20 2.704 -2.668 -15.030 1.00 35.24 H new ATOM 0 HD21 LEU A 20 3.809 -5.426 -15.842 1.00 72.03 H new ATOM 0 HD22 LEU A 20 4.821 -4.100 -15.222 1.00 72.03 H new ATOM 0 HD23 LEU A 20 4.850 -5.690 -14.423 1.00 72.03 H new ATOM 294 N CYS A 21 3.010 -1.000 -11.770 1.00 64.34 N ATOM 295 CA CYS A 21 2.713 0.399 -12.051 1.00 41.11 C ATOM 296 C CYS A 21 3.211 0.793 -13.439 1.00 3.35 C ATOM 297 O CYS A 21 4.384 0.607 -13.766 1.00 53.02 O ATOM 298 CB CYS A 21 3.352 1.300 -10.993 1.00 1.24 C ATOM 299 SG CYS A 21 2.297 1.602 -9.538 1.00 45.33 S ATOM 0 H CYS A 21 3.906 -1.156 -11.308 1.00 64.34 H new ATOM 0 HA CYS A 21 1.631 0.528 -12.023 1.00 41.11 H new ATOM 0 HB2 CYS A 21 4.287 0.848 -10.663 1.00 1.24 H new ATOM 0 HB3 CYS A 21 3.605 2.257 -11.450 1.00 1.24 H new ATOM 304 N THR A 22 2.312 1.340 -14.251 1.00 61.10 N ATOM 305 CA THR A 22 2.659 1.760 -15.603 1.00 32.22 C ATOM 306 C THR A 22 1.873 3.001 -16.012 1.00 25.25 C ATOM 307 O THR A 22 0.666 3.102 -15.791 1.00 64.40 O ATOM 308 CB THR A 22 2.393 0.638 -16.625 1.00 2.51 C ATOM 309 OG1 THR A 22 3.176 -0.516 -16.300 1.00 50.23 O ATOM 310 CG2 THR A 22 2.725 1.102 -18.035 1.00 51.13 C ATOM 0 H THR A 22 1.338 1.503 -13.996 1.00 61.10 H new ATOM 0 HA THR A 22 3.724 1.993 -15.598 1.00 32.22 H new ATOM 0 HB THR A 22 1.334 0.381 -16.584 1.00 2.51 H new ATOM 0 HG1 THR A 22 3.000 -1.225 -16.953 1.00 50.23 H new ATOM 0 HG21 THR A 22 2.530 0.294 -18.740 1.00 51.13 H new ATOM 0 HG22 THR A 22 2.107 1.963 -18.290 1.00 51.13 H new ATOM 0 HG23 THR A 22 3.777 1.383 -18.087 1.00 51.13 H new ATOM 318 N PRO A 23 2.572 3.969 -16.622 1.00 51.53 N ATOM 319 CA PRO A 23 4.009 3.861 -16.890 1.00 21.25 C ATOM 320 C PRO A 23 4.843 3.929 -15.614 1.00 74.24 C ATOM 321 O PRO A 23 4.341 4.233 -14.532 1.00 23.01 O ATOM 322 CB PRO A 23 4.297 5.071 -17.781 1.00 55.34 C ATOM 323 CG PRO A 23 3.233 6.056 -17.438 1.00 33.00 C ATOM 324 CD PRO A 23 2.012 5.246 -17.099 1.00 23.45 C ATOM 0 HA PRO A 23 4.267 2.906 -17.349 1.00 21.25 H new ATOM 0 HB2 PRO A 23 5.290 5.477 -17.588 1.00 55.34 H new ATOM 0 HB3 PRO A 23 4.262 4.802 -18.837 1.00 55.34 H new ATOM 0 HG2 PRO A 23 3.535 6.679 -16.596 1.00 33.00 H new ATOM 0 HG3 PRO A 23 3.037 6.726 -18.275 1.00 33.00 H new ATOM 0 HD2 PRO A 23 1.408 5.731 -16.332 1.00 23.45 H new ATOM 0 HD3 PRO A 23 1.370 5.104 -17.968 1.00 23.45 H new ATOM 332 N PRO A 24 6.146 3.640 -15.742 1.00 61.44 N ATOM 333 CA PRO A 24 7.077 3.662 -14.610 1.00 52.21 C ATOM 334 C PRO A 24 7.340 5.076 -14.104 1.00 51.41 C ATOM 335 O PRO A 24 8.004 5.267 -13.085 1.00 12.23 O ATOM 336 CB PRO A 24 8.357 3.055 -15.191 1.00 14.42 C ATOM 337 CG PRO A 24 8.273 3.324 -16.654 1.00 4.23 C ATOM 338 CD PRO A 24 6.812 3.269 -17.003 1.00 32.25 C ATOM 0 HA PRO A 24 6.685 3.120 -13.749 1.00 52.21 H new ATOM 0 HB2 PRO A 24 9.245 3.512 -14.755 1.00 14.42 H new ATOM 0 HB3 PRO A 24 8.416 1.986 -14.988 1.00 14.42 H new ATOM 0 HG2 PRO A 24 8.695 4.299 -16.896 1.00 4.23 H new ATOM 0 HG3 PRO A 24 8.837 2.583 -17.220 1.00 4.23 H new ATOM 0 HD2 PRO A 24 6.565 3.962 -17.807 1.00 32.25 H new ATOM 0 HD3 PRO A 24 6.516 2.275 -17.337 1.00 32.25 H new ATOM 346 N ILE A 25 6.815 6.064 -14.822 1.00 22.21 N ATOM 347 CA ILE A 25 6.993 7.460 -14.444 1.00 14.23 C ATOM 348 C ILE A 25 5.836 7.946 -13.578 1.00 14.45 C ATOM 349 O ILE A 25 6.004 8.197 -12.384 1.00 35.14 O ATOM 350 CB ILE A 25 7.109 8.368 -15.682 1.00 51.41 C ATOM 351 CG1 ILE A 25 8.052 7.744 -16.712 1.00 45.43 C ATOM 352 CG2 ILE A 25 7.596 9.753 -15.280 1.00 33.41 C ATOM 353 CD1 ILE A 25 8.212 8.575 -17.967 1.00 21.15 C ATOM 0 H ILE A 25 6.263 5.923 -15.668 1.00 22.21 H new ATOM 0 HA ILE A 25 7.920 7.517 -13.874 1.00 14.23 H new ATOM 0 HB ILE A 25 6.122 8.469 -16.134 1.00 51.41 H new ATOM 0 HG12 ILE A 25 9.031 7.598 -16.255 1.00 45.43 H new ATOM 0 HG13 ILE A 25 7.678 6.757 -16.985 1.00 45.43 H new ATOM 0 HG21 ILE A 25 7.673 10.383 -16.166 1.00 33.41 H new ATOM 0 HG22 ILE A 25 6.890 10.198 -14.579 1.00 33.41 H new ATOM 0 HG23 ILE A 25 8.575 9.671 -14.807 1.00 33.41 H new ATOM 0 HD11 ILE A 25 8.894 8.072 -18.652 1.00 21.15 H new ATOM 0 HD12 ILE A 25 7.241 8.699 -18.447 1.00 21.15 H new ATOM 0 HD13 ILE A 25 8.616 9.553 -17.707 1.00 21.15 H new ATOM 365 N ILE A 26 4.662 8.076 -14.186 1.00 73.13 N ATOM 366 CA ILE A 26 3.476 8.529 -13.470 1.00 0.02 C ATOM 367 C ILE A 26 2.204 7.990 -14.115 1.00 61.43 C ATOM 368 O ILE A 26 1.923 8.264 -15.281 1.00 72.52 O ATOM 369 CB ILE A 26 3.401 10.067 -13.421 1.00 22.52 C ATOM 370 CG1 ILE A 26 4.415 10.616 -12.416 1.00 3.43 C ATOM 371 CG2 ILE A 26 1.993 10.517 -13.061 1.00 42.13 C ATOM 372 CD1 ILE A 26 5.719 11.050 -13.048 1.00 40.04 C ATOM 0 H ILE A 26 4.507 7.874 -15.174 1.00 73.13 H new ATOM 0 HA ILE A 26 3.556 8.144 -12.453 1.00 0.02 H new ATOM 0 HB ILE A 26 3.646 10.460 -14.408 1.00 22.52 H new ATOM 0 HG12 ILE A 26 3.974 11.465 -11.894 1.00 3.43 H new ATOM 0 HG13 ILE A 26 4.621 9.852 -11.666 1.00 3.43 H new ATOM 0 HG21 ILE A 26 1.956 11.606 -13.030 1.00 42.13 H new ATOM 0 HG22 ILE A 26 1.291 10.151 -13.810 1.00 42.13 H new ATOM 0 HG23 ILE A 26 1.722 10.117 -12.084 1.00 42.13 H new ATOM 0 HD11 ILE A 26 6.389 11.428 -12.276 1.00 40.04 H new ATOM 0 HD12 ILE A 26 6.183 10.199 -13.546 1.00 40.04 H new ATOM 0 HD13 ILE A 26 5.526 11.836 -13.778 1.00 40.04 H new ATOM 384 N GLY A 27 1.437 7.222 -13.347 1.00 72.33 N ATOM 385 CA GLY A 27 0.202 6.657 -13.861 1.00 4.23 C ATOM 386 C GLY A 27 -0.587 5.923 -12.795 1.00 24.11 C ATOM 387 O GLY A 27 -0.643 6.357 -11.644 1.00 41.02 O ATOM 0 H GLY A 27 1.648 6.981 -12.379 1.00 72.33 H new ATOM 0 HA2 GLY A 27 -0.412 7.454 -14.279 1.00 4.23 H new ATOM 0 HA3 GLY A 27 0.432 5.971 -14.676 1.00 4.23 H new ATOM 391 N PHE A 28 -1.200 4.808 -13.178 1.00 24.32 N ATOM 392 CA PHE A 28 -1.992 4.013 -12.247 1.00 20.31 C ATOM 393 C PHE A 28 -1.601 2.540 -12.320 1.00 22.41 C ATOM 394 O PHE A 28 -1.334 2.009 -13.399 1.00 22.04 O ATOM 395 CB PHE A 28 -3.484 4.171 -12.549 1.00 4.51 C ATOM 396 CG PHE A 28 -3.972 5.587 -12.429 1.00 71.31 C ATOM 397 CD1 PHE A 28 -4.160 6.166 -11.184 1.00 73.44 C ATOM 398 CD2 PHE A 28 -4.244 6.338 -13.561 1.00 63.02 C ATOM 399 CE1 PHE A 28 -4.609 7.468 -11.071 1.00 34.14 C ATOM 400 CE2 PHE A 28 -4.693 7.641 -13.454 1.00 25.34 C ATOM 401 CZ PHE A 28 -4.877 8.206 -12.207 1.00 22.12 C ATOM 0 H PHE A 28 -1.164 4.435 -14.126 1.00 24.32 H new ATOM 0 HA PHE A 28 -1.792 4.375 -11.238 1.00 20.31 H new ATOM 0 HB2 PHE A 28 -3.683 3.811 -13.558 1.00 4.51 H new ATOM 0 HB3 PHE A 28 -4.054 3.540 -11.867 1.00 4.51 H new ATOM 0 HD1 PHE A 28 -3.953 5.593 -10.292 1.00 73.44 H new ATOM 0 HD2 PHE A 28 -4.104 5.900 -14.538 1.00 63.02 H new ATOM 0 HE1 PHE A 28 -4.750 7.908 -10.095 1.00 34.14 H new ATOM 0 HE2 PHE A 28 -4.900 8.217 -14.344 1.00 25.34 H new ATOM 0 HZ PHE A 28 -5.230 9.223 -12.121 1.00 22.12 H new ATOM 411 N CYS A 29 -1.568 1.884 -11.164 1.00 54.34 N ATOM 412 CA CYS A 29 -1.209 0.473 -11.095 1.00 11.11 C ATOM 413 C CYS A 29 -2.349 -0.404 -11.604 1.00 72.21 C ATOM 414 O CYS A 29 -3.494 -0.267 -11.171 1.00 31.34 O ATOM 415 CB CYS A 29 -0.856 0.086 -9.658 1.00 24.53 C ATOM 416 SG CYS A 29 0.258 -1.351 -9.527 1.00 55.43 S ATOM 0 H CYS A 29 -1.786 2.308 -10.262 1.00 54.34 H new ATOM 0 HA CYS A 29 -0.339 0.313 -11.732 1.00 11.11 H new ATOM 0 HB2 CYS A 29 -0.389 0.940 -9.167 1.00 24.53 H new ATOM 0 HB3 CYS A 29 -1.776 -0.130 -9.115 1.00 24.53 H new ATOM 421 N LEU A 30 -2.028 -1.305 -12.526 1.00 33.31 N ATOM 422 CA LEU A 30 -3.025 -2.206 -13.095 1.00 22.12 C ATOM 423 C LEU A 30 -2.424 -3.582 -13.365 1.00 40.22 C ATOM 424 O LEU A 30 -1.474 -3.715 -14.137 1.00 13.12 O ATOM 425 CB LEU A 30 -3.590 -1.620 -14.390 1.00 33.52 C ATOM 426 CG LEU A 30 -2.562 -1.167 -15.427 1.00 21.14 C ATOM 427 CD1 LEU A 30 -2.407 -2.214 -16.519 1.00 34.35 C ATOM 428 CD2 LEU A 30 -2.962 0.174 -16.024 1.00 75.11 C ATOM 0 H LEU A 30 -1.086 -1.431 -12.896 1.00 33.31 H new ATOM 0 HA LEU A 30 -3.833 -2.319 -12.372 1.00 22.12 H new ATOM 0 HB2 LEU A 30 -4.237 -2.367 -14.851 1.00 33.52 H new ATOM 0 HB3 LEU A 30 -4.219 -0.767 -14.135 1.00 33.52 H new ATOM 0 HG LEU A 30 -1.600 -1.048 -14.928 1.00 21.14 H new ATOM 0 HD11 LEU A 30 -1.671 -1.874 -17.248 1.00 34.35 H new ATOM 0 HD12 LEU A 30 -2.073 -3.153 -16.078 1.00 34.35 H new ATOM 0 HD13 LEU A 30 -3.365 -2.367 -17.015 1.00 34.35 H new ATOM 0 HD21 LEU A 30 -2.219 0.481 -16.760 1.00 75.11 H new ATOM 0 HD22 LEU A 30 -3.935 0.082 -16.507 1.00 75.11 H new ATOM 0 HD23 LEU A 30 -3.019 0.922 -15.233 1.00 75.11 H new