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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.138 K(o=-0.14,f=-0.85) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -138:sc= -0.7 (180deg=-3.07!) USER MOD Single : A 13 ASN : amide:sc= -3.21 K(o=-3.2,f=-6.4!) USER MOD Single : A 14 GLN : amide:sc= -0.199 X(o=-0.2,f=0) USER MOD Single : A 22 THR OG1 : rot 16:sc= 0.00268 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.347 -0.058 0.024 1.00 60.11 N ATOM 2 CA CYS A 1 2.109 -0.048 -1.219 1.00 54.52 C ATOM 3 C CYS A 1 1.210 -0.367 -2.410 1.00 50.15 C ATOM 4 O CYS A 1 1.531 -1.228 -3.230 1.00 30.44 O ATOM 5 CB CYS A 1 3.256 -1.057 -1.147 1.00 44.42 C ATOM 6 SG CYS A 1 4.765 -0.531 -2.023 1.00 53.10 S ATOM 0 H1 CYS A 1 1.979 0.162 0.820 1.00 60.11 H new ATOM 0 H2 CYS A 1 0.592 0.656 -0.026 1.00 60.11 H new ATOM 0 H3 CYS A 1 0.926 -0.998 0.165 1.00 60.11 H new ATOM 0 HA CYS A 1 2.522 0.952 -1.355 1.00 54.52 H new ATOM 0 HB2 CYS A 1 3.501 -1.239 -0.100 1.00 44.42 H new ATOM 0 HB3 CYS A 1 2.918 -2.005 -1.565 1.00 44.42 H new ATOM 11 N ILE A 2 0.084 0.333 -2.500 1.00 3.34 N ATOM 12 CA ILE A 2 -0.860 0.125 -3.591 1.00 4.53 C ATOM 13 C ILE A 2 -1.456 -1.277 -3.542 1.00 31.11 C ATOM 14 O ILE A 2 -0.733 -2.267 -3.433 1.00 41.32 O ATOM 15 CB ILE A 2 -0.191 0.340 -4.962 1.00 34.43 C ATOM 16 CG1 ILE A 2 0.272 1.791 -5.106 1.00 62.55 C ATOM 17 CG2 ILE A 2 -1.152 -0.030 -6.082 1.00 44.24 C ATOM 18 CD1 ILE A 2 -0.866 2.780 -5.222 1.00 72.24 C ATOM 0 H ILE A 2 -0.197 1.049 -1.830 1.00 3.34 H new ATOM 0 HA ILE A 2 -1.656 0.859 -3.465 1.00 4.53 H new ATOM 0 HB ILE A 2 0.683 -0.308 -5.030 1.00 34.43 H new ATOM 0 HG12 ILE A 2 0.886 2.055 -4.245 1.00 62.55 H new ATOM 0 HG13 ILE A 2 0.907 1.875 -5.988 1.00 62.55 H new ATOM 0 HG21 ILE A 2 -0.666 0.127 -7.045 1.00 44.24 H new ATOM 0 HG22 ILE A 2 -1.437 -1.078 -5.986 1.00 44.24 H new ATOM 0 HG23 ILE A 2 -2.042 0.595 -6.019 1.00 44.24 H new ATOM 0 HD11 ILE A 2 -0.463 3.788 -5.321 1.00 72.24 H new ATOM 0 HD12 ILE A 2 -1.467 2.542 -6.099 1.00 72.24 H new ATOM 0 HD13 ILE A 2 -1.489 2.724 -4.329 1.00 72.24 H new ATOM 30 N ALA A 3 -2.780 -1.354 -3.625 1.00 33.21 N ATOM 31 CA ALA A 3 -3.474 -2.636 -3.594 1.00 53.42 C ATOM 32 C ALA A 3 -3.154 -3.463 -4.835 1.00 15.04 C ATOM 33 O ALA A 3 -2.719 -2.928 -5.855 1.00 13.02 O ATOM 34 CB ALA A 3 -4.976 -2.420 -3.474 1.00 3.10 C ATOM 0 H ALA A 3 -3.394 -0.544 -3.714 1.00 33.21 H new ATOM 0 HA ALA A 3 -3.127 -3.189 -2.721 1.00 53.42 H new ATOM 0 HB1 ALA A 3 -5.482 -3.385 -3.452 1.00 3.10 H new ATOM 0 HB2 ALA A 3 -5.193 -1.876 -2.555 1.00 3.10 H new ATOM 0 HB3 ALA A 3 -5.330 -1.844 -4.329 1.00 3.10 H new ATOM 40 N HIS A 4 -3.372 -4.771 -4.740 1.00 50.12 N ATOM 41 CA HIS A 4 -3.107 -5.673 -5.856 1.00 5.45 C ATOM 42 C HIS A 4 -3.862 -5.229 -7.105 1.00 10.24 C ATOM 43 O HIS A 4 -5.090 -5.143 -7.102 1.00 33.25 O ATOM 44 CB HIS A 4 -3.502 -7.103 -5.488 1.00 24.14 C ATOM 45 CG HIS A 4 -2.575 -7.746 -4.502 1.00 0.30 C ATOM 46 ND1 HIS A 4 -1.908 -7.038 -3.524 1.00 35.32 N ATOM 47 CD2 HIS A 4 -2.207 -9.039 -4.346 1.00 44.22 C ATOM 48 CE1 HIS A 4 -1.169 -7.868 -2.810 1.00 61.21 C ATOM 49 NE2 HIS A 4 -1.332 -9.089 -3.288 1.00 53.54 N ATOM 0 H HIS A 4 -3.731 -5.230 -3.903 1.00 50.12 H new ATOM 0 HA HIS A 4 -2.039 -5.643 -6.069 1.00 5.45 H new ATOM 0 HB2 HIS A 4 -4.511 -7.098 -5.076 1.00 24.14 H new ATOM 0 HB3 HIS A 4 -3.531 -7.708 -6.394 1.00 24.14 H new ATOM 0 HD2 HIS A 4 -2.539 -9.876 -4.942 1.00 44.22 H new ATOM 0 HE1 HIS A 4 -0.538 -7.595 -1.977 1.00 61.21 H new ATOM 0 HE2 HIS A 4 -0.882 -9.931 -2.930 1.00 53.54 H new ATOM 57 N TYR A 5 -3.120 -4.947 -8.170 1.00 31.22 N ATOM 58 CA TYR A 5 -3.720 -4.509 -9.425 1.00 23.14 C ATOM 59 C TYR A 5 -4.589 -3.274 -9.211 1.00 2.50 C ATOM 60 O TYR A 5 -5.620 -3.106 -9.861 1.00 3.41 O ATOM 61 CB TYR A 5 -4.556 -5.635 -10.035 1.00 62.12 C ATOM 62 CG TYR A 5 -4.040 -7.018 -9.708 1.00 64.23 C ATOM 63 CD1 TYR A 5 -2.809 -7.452 -10.185 1.00 63.14 C ATOM 64 CD2 TYR A 5 -4.783 -7.891 -8.924 1.00 23.23 C ATOM 65 CE1 TYR A 5 -2.333 -8.715 -9.890 1.00 72.10 C ATOM 66 CE2 TYR A 5 -4.314 -9.155 -8.622 1.00 75.31 C ATOM 67 CZ TYR A 5 -3.089 -9.563 -9.108 1.00 14.23 C ATOM 68 OH TYR A 5 -2.620 -10.822 -8.811 1.00 11.24 O ATOM 0 H TYR A 5 -2.102 -5.014 -8.190 1.00 31.22 H new ATOM 0 HA TYR A 5 -2.915 -4.250 -10.113 1.00 23.14 H new ATOM 0 HB2 TYR A 5 -5.583 -5.546 -9.681 1.00 62.12 H new ATOM 0 HB3 TYR A 5 -4.581 -5.512 -11.118 1.00 62.12 H new ATOM 0 HD1 TYR A 5 -2.214 -6.790 -10.797 1.00 63.14 H new ATOM 0 HD2 TYR A 5 -5.744 -7.576 -8.544 1.00 23.23 H new ATOM 0 HE1 TYR A 5 -1.374 -9.036 -10.270 1.00 72.10 H new ATOM 0 HE2 TYR A 5 -4.903 -9.820 -8.009 1.00 75.31 H new ATOM 0 HH TYR A 5 -3.273 -11.290 -8.250 1.00 11.24 H new ATOM 78 N GLY A 6 -4.163 -2.410 -8.294 1.00 11.20 N ATOM 79 CA GLY A 6 -4.913 -1.200 -8.010 1.00 45.10 C ATOM 80 C GLY A 6 -4.334 0.017 -8.705 1.00 31.23 C ATOM 81 O GLY A 6 -3.128 0.092 -8.941 1.00 10.04 O ATOM 0 H GLY A 6 -3.312 -2.526 -7.743 1.00 11.20 H new ATOM 0 HA2 GLY A 6 -5.948 -1.336 -8.324 1.00 45.10 H new ATOM 0 HA3 GLY A 6 -4.926 -1.028 -6.934 1.00 45.10 H new ATOM 85 N LYS A 7 -5.196 0.973 -9.035 1.00 63.34 N ATOM 86 CA LYS A 7 -4.765 2.193 -9.708 1.00 60.50 C ATOM 87 C LYS A 7 -3.652 2.881 -8.925 1.00 44.32 C ATOM 88 O LYS A 7 -3.552 2.734 -7.707 1.00 35.32 O ATOM 89 CB LYS A 7 -5.947 3.148 -9.882 1.00 14.43 C ATOM 90 CG LYS A 7 -6.371 3.336 -11.328 1.00 65.14 C ATOM 91 CD LYS A 7 -6.213 4.780 -11.773 1.00 1.42 C ATOM 92 CE LYS A 7 -4.766 5.240 -11.672 1.00 74.34 C ATOM 93 NZ LYS A 7 -4.611 6.671 -12.053 1.00 13.00 N ATOM 0 H LYS A 7 -6.197 0.926 -8.847 1.00 63.34 H new ATOM 0 HA LYS A 7 -4.379 1.920 -10.690 1.00 60.50 H new ATOM 0 HB2 LYS A 7 -6.795 2.771 -9.310 1.00 14.43 H new ATOM 0 HB3 LYS A 7 -5.684 4.118 -9.460 1.00 14.43 H new ATOM 0 HG2 LYS A 7 -5.773 2.689 -11.970 1.00 65.14 H new ATOM 0 HG3 LYS A 7 -7.410 3.030 -11.446 1.00 65.14 H new ATOM 0 HD2 LYS A 7 -6.558 4.885 -12.802 1.00 1.42 H new ATOM 0 HD3 LYS A 7 -6.844 5.422 -11.158 1.00 1.42 H new ATOM 0 HE2 LYS A 7 -4.409 5.095 -10.652 1.00 74.34 H new ATOM 0 HE3 LYS A 7 -4.143 4.622 -12.319 1.00 74.34 H new ATOM 0 HZ1 LYS A 7 -3.759 6.784 -12.639 1.00 13.00 H new ATOM 0 HZ2 LYS A 7 -5.445 6.979 -12.592 1.00 13.00 H new ATOM 0 HZ3 LYS A 7 -4.520 7.251 -11.195 1.00 13.00 H new ATOM 107 N CYS A 8 -2.817 3.635 -9.632 1.00 45.23 N ATOM 108 CA CYS A 8 -1.711 4.348 -9.004 1.00 43.03 C ATOM 109 C CYS A 8 -1.896 5.858 -9.128 1.00 73.42 C ATOM 110 O CYS A 8 -2.725 6.330 -9.906 1.00 74.33 O ATOM 111 CB CYS A 8 -0.382 3.933 -9.639 1.00 73.44 C ATOM 112 SG CYS A 8 -0.181 2.132 -9.832 1.00 2.34 S ATOM 0 H CYS A 8 -2.885 3.768 -10.641 1.00 45.23 H new ATOM 0 HA CYS A 8 -1.698 4.086 -7.946 1.00 43.03 H new ATOM 0 HB2 CYS A 8 -0.296 4.404 -10.618 1.00 73.44 H new ATOM 0 HB3 CYS A 8 0.436 4.316 -9.028 1.00 73.44 H new ATOM 117 N ASP A 9 -1.119 6.609 -8.356 1.00 61.22 N ATOM 118 CA ASP A 9 -1.196 8.065 -8.380 1.00 21.11 C ATOM 119 C ASP A 9 -0.903 8.602 -9.777 1.00 64.13 C ATOM 120 O ASP A 9 -1.223 9.747 -10.093 1.00 71.13 O ATOM 121 CB ASP A 9 -0.214 8.665 -7.373 1.00 2.32 C ATOM 122 CG ASP A 9 -0.753 8.645 -5.956 1.00 23.21 C ATOM 123 OD1 ASP A 9 -1.657 9.451 -5.654 1.00 34.40 O ATOM 124 OD2 ASP A 9 -0.269 7.824 -5.149 1.00 30.44 O ATOM 0 H ASP A 9 -0.429 6.234 -7.706 1.00 61.22 H new ATOM 0 HA ASP A 9 -2.210 8.355 -8.105 1.00 21.11 H new ATOM 0 HB2 ASP A 9 0.724 8.110 -7.410 1.00 2.32 H new ATOM 0 HB3 ASP A 9 0.012 9.692 -7.658 1.00 2.32 H new ATOM 129 N GLY A 10 -0.290 7.766 -10.611 1.00 3.35 N ATOM 130 CA GLY A 10 0.038 8.176 -11.964 1.00 32.52 C ATOM 131 C GLY A 10 1.533 8.274 -12.194 1.00 31.20 C ATOM 132 O GLY A 10 2.179 7.287 -12.548 1.00 1.14 O ATOM 0 H GLY A 10 -0.015 6.813 -10.373 1.00 3.35 H new ATOM 0 HA2 GLY A 10 -0.389 7.464 -12.670 1.00 32.52 H new ATOM 0 HA3 GLY A 10 -0.422 9.143 -12.169 1.00 32.52 H new ATOM 136 N ILE A 11 2.083 9.467 -11.995 1.00 23.40 N ATOM 137 CA ILE A 11 3.511 9.689 -12.184 1.00 4.42 C ATOM 138 C ILE A 11 4.333 8.835 -11.224 1.00 73.04 C ATOM 139 O ILE A 11 5.532 8.640 -11.423 1.00 3.04 O ATOM 140 CB ILE A 11 3.882 11.170 -11.980 1.00 52.42 C ATOM 141 CG1 ILE A 11 3.448 11.641 -10.590 1.00 64.42 C ATOM 142 CG2 ILE A 11 3.241 12.030 -13.060 1.00 22.13 C ATOM 143 CD1 ILE A 11 4.607 11.965 -9.673 1.00 61.53 C ATOM 0 H ILE A 11 1.562 10.294 -11.703 1.00 23.40 H new ATOM 0 HA ILE A 11 3.741 9.402 -13.210 1.00 4.42 H new ATOM 0 HB ILE A 11 4.965 11.272 -12.056 1.00 52.42 H new ATOM 0 HG12 ILE A 11 2.820 12.525 -10.695 1.00 64.42 H new ATOM 0 HG13 ILE A 11 2.835 10.867 -10.128 1.00 64.42 H new ATOM 0 HG21 ILE A 11 3.512 13.074 -12.903 1.00 22.13 H new ATOM 0 HG22 ILE A 11 3.594 11.707 -14.039 1.00 22.13 H new ATOM 0 HG23 ILE A 11 2.157 11.926 -13.013 1.00 22.13 H new ATOM 0 HD11 ILE A 11 4.225 12.292 -8.706 1.00 61.53 H new ATOM 0 HD12 ILE A 11 5.224 11.076 -9.538 1.00 61.53 H new ATOM 0 HD13 ILE A 11 5.208 12.760 -10.114 1.00 61.53 H new ATOM 155 N ILE A 12 3.679 8.326 -10.186 1.00 15.53 N ATOM 156 CA ILE A 12 4.348 7.490 -9.197 1.00 53.11 C ATOM 157 C ILE A 12 4.087 6.011 -9.461 1.00 51.13 C ATOM 158 O ILE A 12 3.014 5.495 -9.152 1.00 70.21 O ATOM 159 CB ILE A 12 3.890 7.833 -7.767 1.00 41.11 C ATOM 160 CG1 ILE A 12 3.999 9.339 -7.521 1.00 12.31 C ATOM 161 CG2 ILE A 12 4.716 7.063 -6.748 1.00 4.34 C ATOM 162 CD1 ILE A 12 3.456 9.773 -6.177 1.00 73.33 C ATOM 0 H ILE A 12 2.686 8.478 -10.008 1.00 15.53 H new ATOM 0 HA ILE A 12 5.416 7.690 -9.285 1.00 53.11 H new ATOM 0 HB ILE A 12 2.846 7.540 -7.655 1.00 41.11 H new ATOM 0 HG12 ILE A 12 5.045 9.636 -7.594 1.00 12.31 H new ATOM 0 HG13 ILE A 12 3.462 9.867 -8.309 1.00 12.31 H new ATOM 0 HG21 ILE A 12 4.381 7.316 -5.742 1.00 4.34 H new ATOM 0 HG22 ILE A 12 4.592 5.993 -6.913 1.00 4.34 H new ATOM 0 HG23 ILE A 12 5.768 7.328 -6.857 1.00 4.34 H new ATOM 0 HD11 ILE A 12 3.566 10.852 -6.071 1.00 73.33 H new ATOM 0 HD12 ILE A 12 2.401 9.507 -6.108 1.00 73.33 H new ATOM 0 HD13 ILE A 12 4.009 9.272 -5.382 1.00 73.33 H new ATOM 174 N ASN A 13 5.077 5.334 -10.034 1.00 2.32 N ATOM 175 CA ASN A 13 4.956 3.913 -10.339 1.00 14.33 C ATOM 176 C ASN A 13 5.480 3.063 -9.186 1.00 22.22 C ATOM 177 O ASN A 13 6.007 1.971 -9.398 1.00 3.14 O ATOM 178 CB ASN A 13 5.718 3.579 -11.622 1.00 61.32 C ATOM 179 CG ASN A 13 5.148 4.288 -12.835 1.00 52.21 C ATOM 180 OD1 ASN A 13 4.612 3.654 -13.744 1.00 60.01 O ATOM 181 ND2 ASN A 13 5.261 5.611 -12.854 1.00 43.11 N ATOM 0 H ASN A 13 5.972 5.747 -10.296 1.00 2.32 H new ATOM 0 HA ASN A 13 3.900 3.686 -10.483 1.00 14.33 H new ATOM 0 HB2 ASN A 13 6.765 3.856 -11.502 1.00 61.32 H new ATOM 0 HB3 ASN A 13 5.690 2.502 -11.788 1.00 61.32 H new ATOM 0 HD21 ASN A 13 4.896 6.143 -13.644 1.00 43.11 H new ATOM 0 HD22 ASN A 13 5.713 6.095 -12.078 1.00 43.11 H new ATOM 188 N GLN A 14 5.331 3.571 -7.967 1.00 11.21 N ATOM 189 CA GLN A 14 5.790 2.858 -6.781 1.00 32.02 C ATOM 190 C GLN A 14 4.789 1.782 -6.372 1.00 24.13 C ATOM 191 O GLN A 14 4.106 1.909 -5.355 1.00 73.04 O ATOM 192 CB GLN A 14 6.007 3.835 -5.624 1.00 51.33 C ATOM 193 CG GLN A 14 7.008 3.343 -4.591 1.00 52.05 C ATOM 194 CD GLN A 14 8.423 3.798 -4.888 1.00 24.44 C ATOM 195 OE1 GLN A 14 8.927 4.738 -4.272 1.00 64.43 O ATOM 196 NE2 GLN A 14 9.074 3.131 -5.834 1.00 53.02 N ATOM 0 H GLN A 14 4.896 4.473 -7.775 1.00 11.21 H new ATOM 0 HA GLN A 14 6.737 2.376 -7.022 1.00 32.02 H new ATOM 0 HB2 GLN A 14 6.350 4.789 -6.025 1.00 51.33 H new ATOM 0 HB3 GLN A 14 5.052 4.021 -5.132 1.00 51.33 H new ATOM 0 HG2 GLN A 14 6.714 3.703 -3.605 1.00 52.05 H new ATOM 0 HG3 GLN A 14 6.981 2.254 -4.554 1.00 52.05 H new ATOM 0 HE21 GLN A 14 8.618 2.358 -6.319 1.00 53.02 H new ATOM 0 HE22 GLN A 14 10.030 3.391 -6.075 1.00 53.02 H new ATOM 205 N CYS A 15 4.708 0.722 -7.170 1.00 4.45 N ATOM 206 CA CYS A 15 3.791 -0.376 -6.892 1.00 22.32 C ATOM 207 C CYS A 15 4.555 -1.629 -6.473 1.00 34.50 C ATOM 208 O CYS A 15 5.136 -2.324 -7.307 1.00 41.34 O ATOM 209 CB CYS A 15 2.933 -0.676 -8.123 1.00 4.23 C ATOM 210 SG CYS A 15 1.379 -1.550 -7.751 1.00 63.40 S ATOM 0 H CYS A 15 5.267 0.601 -8.015 1.00 4.45 H new ATOM 0 HA CYS A 15 3.142 -0.075 -6.070 1.00 22.32 H new ATOM 0 HB2 CYS A 15 2.698 0.262 -8.626 1.00 4.23 H new ATOM 0 HB3 CYS A 15 3.516 -1.276 -8.822 1.00 4.23 H new ATOM 215 N CYS A 16 4.548 -1.913 -5.175 1.00 22.22 N ATOM 216 CA CYS A 16 5.239 -3.082 -4.644 1.00 2.25 C ATOM 217 C CYS A 16 4.905 -4.328 -5.458 1.00 34.45 C ATOM 218 O CYS A 16 5.774 -4.911 -6.105 1.00 62.33 O ATOM 219 CB CYS A 16 4.862 -3.300 -3.177 1.00 71.40 C ATOM 220 SG CYS A 16 5.853 -2.324 -2.001 1.00 20.22 S ATOM 0 H CYS A 16 4.071 -1.349 -4.471 1.00 22.22 H new ATOM 0 HA CYS A 16 6.312 -2.902 -4.713 1.00 2.25 H new ATOM 0 HB2 CYS A 16 3.809 -3.051 -3.043 1.00 71.40 H new ATOM 0 HB3 CYS A 16 4.972 -4.358 -2.938 1.00 71.40 H new ATOM 225 N ASP A 17 3.639 -4.731 -5.419 1.00 42.23 N ATOM 226 CA ASP A 17 3.188 -5.907 -6.154 1.00 64.11 C ATOM 227 C ASP A 17 2.035 -5.555 -7.089 1.00 23.13 C ATOM 228 O ASP A 17 1.377 -4.525 -6.942 1.00 44.31 O ATOM 229 CB ASP A 17 2.757 -7.007 -5.183 1.00 14.11 C ATOM 230 CG ASP A 17 2.313 -6.454 -3.843 1.00 32.33 C ATOM 231 OD1 ASP A 17 1.173 -5.951 -3.757 1.00 44.10 O ATOM 232 OD2 ASP A 17 3.105 -6.524 -2.880 1.00 22.52 O ATOM 0 H ASP A 17 2.907 -4.260 -4.886 1.00 42.23 H new ATOM 0 HA ASP A 17 4.021 -6.271 -6.756 1.00 64.11 H new ATOM 0 HB2 ASP A 17 1.941 -7.579 -5.625 1.00 14.11 H new ATOM 0 HB3 ASP A 17 3.586 -7.699 -5.031 1.00 14.11 H new ATOM 237 N PRO A 18 1.784 -6.430 -8.074 1.00 54.41 N ATOM 238 CA PRO A 18 2.560 -7.659 -8.259 1.00 23.03 C ATOM 239 C PRO A 18 3.982 -7.381 -8.736 1.00 14.31 C ATOM 240 O PRO A 18 4.947 -7.902 -8.178 1.00 31.51 O ATOM 241 CB PRO A 18 1.775 -8.417 -9.332 1.00 32.01 C ATOM 242 CG PRO A 18 1.046 -7.359 -10.086 1.00 12.02 C ATOM 243 CD PRO A 18 0.722 -6.285 -9.084 1.00 71.31 C ATOM 0 HA PRO A 18 2.676 -8.211 -7.326 1.00 23.03 H new ATOM 0 HB2 PRO A 18 2.441 -8.981 -9.985 1.00 32.01 H new ATOM 0 HB3 PRO A 18 1.084 -9.133 -8.886 1.00 32.01 H new ATOM 0 HG2 PRO A 18 1.659 -6.965 -10.896 1.00 12.02 H new ATOM 0 HG3 PRO A 18 0.138 -7.758 -10.538 1.00 12.02 H new ATOM 0 HD2 PRO A 18 0.732 -5.295 -9.539 1.00 71.31 H new ATOM 0 HD3 PRO A 18 -0.268 -6.426 -8.650 1.00 71.31 H new ATOM 251 N TRP A 19 4.102 -6.556 -9.770 1.00 5.13 N ATOM 252 CA TRP A 19 5.407 -6.208 -10.321 1.00 62.23 C ATOM 253 C TRP A 19 5.575 -4.695 -10.411 1.00 33.43 C ATOM 254 O TRP A 19 6.002 -4.050 -9.452 1.00 63.43 O ATOM 255 CB TRP A 19 5.582 -6.836 -11.705 1.00 44.21 C ATOM 256 CG TRP A 19 6.052 -8.258 -11.657 1.00 71.30 C ATOM 257 CD1 TRP A 19 5.347 -9.367 -12.029 1.00 72.12 C ATOM 258 CD2 TRP A 19 7.330 -8.724 -11.209 1.00 75.43 C ATOM 259 NE1 TRP A 19 6.109 -10.495 -11.840 1.00 2.53 N ATOM 260 CE2 TRP A 19 7.330 -10.127 -11.339 1.00 31.14 C ATOM 261 CE3 TRP A 19 8.474 -8.093 -10.714 1.00 32.50 C ATOM 262 CZ2 TRP A 19 8.430 -10.906 -10.989 1.00 35.31 C ATOM 263 CZ3 TRP A 19 9.564 -8.868 -10.367 1.00 62.21 C ATOM 264 CH2 TRP A 19 9.536 -10.262 -10.506 1.00 64.24 C ATOM 0 H TRP A 19 3.313 -6.116 -10.243 1.00 5.13 H new ATOM 0 HA TRP A 19 6.173 -6.600 -9.652 1.00 62.23 H new ATOM 0 HB2 TRP A 19 4.632 -6.793 -12.238 1.00 44.21 H new ATOM 0 HB3 TRP A 19 6.296 -6.244 -12.277 1.00 44.21 H new ATOM 0 HD1 TRP A 19 4.338 -9.359 -12.415 1.00 72.12 H new ATOM 0 HE1 TRP A 19 5.814 -11.451 -12.040 1.00 2.53 H new ATOM 0 HE3 TRP A 19 8.506 -7.019 -10.605 1.00 32.50 H new ATOM 0 HZ2 TRP A 19 8.411 -11.981 -11.095 1.00 35.31 H new ATOM 0 HZ3 TRP A 19 10.453 -8.391 -9.982 1.00 62.21 H new ATOM 0 HH2 TRP A 19 10.405 -10.839 -10.226 1.00 64.24 H new ATOM 275 N LEU A 20 5.236 -4.134 -11.566 1.00 35.20 N ATOM 276 CA LEU A 20 5.348 -2.696 -11.780 1.00 43.40 C ATOM 277 C LEU A 20 4.013 -2.104 -12.219 1.00 34.01 C ATOM 278 O LEU A 20 3.120 -2.824 -12.667 1.00 53.01 O ATOM 279 CB LEU A 20 6.420 -2.399 -12.830 1.00 42.22 C ATOM 280 CG LEU A 20 5.971 -2.482 -14.290 1.00 3.35 C ATOM 281 CD1 LEU A 20 7.086 -2.024 -15.218 1.00 32.53 C ATOM 282 CD2 LEU A 20 5.536 -3.898 -14.634 1.00 35.52 C ATOM 0 H LEU A 20 4.881 -4.653 -12.369 1.00 35.20 H new ATOM 0 HA LEU A 20 5.635 -2.235 -10.835 1.00 43.40 H new ATOM 0 HB2 LEU A 20 6.811 -1.398 -12.647 1.00 42.22 H new ATOM 0 HB3 LEU A 20 7.246 -3.096 -12.684 1.00 42.22 H new ATOM 0 HG LEU A 20 5.117 -1.818 -14.426 1.00 3.35 H new ATOM 0 HD11 LEU A 20 6.749 -2.090 -16.252 1.00 32.53 H new ATOM 0 HD12 LEU A 20 7.350 -0.992 -14.988 1.00 32.53 H new ATOM 0 HD13 LEU A 20 7.959 -2.662 -15.080 1.00 32.53 H new ATOM 0 HD21 LEU A 20 5.220 -3.938 -15.676 1.00 35.52 H new ATOM 0 HD22 LEU A 20 6.371 -4.582 -14.481 1.00 35.52 H new ATOM 0 HD23 LEU A 20 4.705 -4.190 -13.991 1.00 35.52 H new ATOM 294 N CYS A 21 3.883 -0.788 -12.089 1.00 41.02 N ATOM 295 CA CYS A 21 2.658 -0.098 -12.474 1.00 33.14 C ATOM 296 C CYS A 21 2.747 0.408 -13.910 1.00 55.54 C ATOM 297 O CYS A 21 3.421 1.400 -14.191 1.00 70.01 O ATOM 298 CB CYS A 21 2.387 1.071 -11.525 1.00 12.21 C ATOM 299 SG CYS A 21 0.669 1.676 -11.562 1.00 12.02 S ATOM 0 H CYS A 21 4.612 -0.178 -11.720 1.00 41.02 H new ATOM 0 HA CYS A 21 1.834 -0.809 -12.409 1.00 33.14 H new ATOM 0 HB2 CYS A 21 2.631 0.764 -10.508 1.00 12.21 H new ATOM 0 HB3 CYS A 21 3.056 1.893 -11.778 1.00 12.21 H new ATOM 304 N THR A 22 2.060 -0.279 -14.818 1.00 64.20 N ATOM 305 CA THR A 22 2.062 0.099 -16.225 1.00 51.34 C ATOM 306 C THR A 22 0.670 -0.033 -16.832 1.00 34.22 C ATOM 307 O THR A 22 0.002 -1.059 -16.696 1.00 40.30 O ATOM 308 CB THR A 22 3.047 -0.762 -17.038 1.00 3.02 C ATOM 309 OG1 THR A 22 4.388 -0.311 -16.818 1.00 44.22 O ATOM 310 CG2 THR A 22 2.723 -0.700 -18.523 1.00 32.43 C ATOM 0 H THR A 22 1.495 -1.101 -14.603 1.00 64.20 H new ATOM 0 HA THR A 22 2.379 1.141 -16.271 1.00 51.34 H new ATOM 0 HB THR A 22 2.952 -1.796 -16.705 1.00 3.02 H new ATOM 0 HG1 THR A 22 4.415 0.259 -16.021 1.00 44.22 H new ATOM 0 HG21 THR A 22 3.432 -1.316 -19.076 1.00 32.43 H new ATOM 0 HG22 THR A 22 1.712 -1.071 -18.691 1.00 32.43 H new ATOM 0 HG23 THR A 22 2.792 0.332 -18.868 1.00 32.43 H new ATOM 318 N PRO A 23 0.219 1.027 -17.518 1.00 51.42 N ATOM 319 CA PRO A 23 1.004 2.254 -17.686 1.00 23.31 C ATOM 320 C PRO A 23 1.147 3.034 -16.383 1.00 73.34 C ATOM 321 O PRO A 23 0.506 2.730 -15.377 1.00 0.12 O ATOM 322 CB PRO A 23 0.193 3.058 -18.705 1.00 20.11 C ATOM 323 CG PRO A 23 -1.204 2.565 -18.550 1.00 53.23 C ATOM 324 CD PRO A 23 -1.092 1.111 -18.183 1.00 15.32 C ATOM 0 HA PRO A 23 2.025 2.044 -18.004 1.00 23.31 H new ATOM 0 HB2 PRO A 23 0.259 4.128 -18.508 1.00 20.11 H new ATOM 0 HB3 PRO A 23 0.560 2.897 -19.719 1.00 20.11 H new ATOM 0 HG2 PRO A 23 -1.731 3.123 -17.776 1.00 53.23 H new ATOM 0 HG3 PRO A 23 -1.767 2.692 -19.474 1.00 53.23 H new ATOM 0 HD2 PRO A 23 -1.900 0.801 -17.520 1.00 15.32 H new ATOM 0 HD3 PRO A 23 -1.138 0.470 -19.063 1.00 15.32 H new ATOM 332 N PRO A 24 2.006 4.064 -16.400 1.00 73.34 N ATOM 333 CA PRO A 24 2.251 4.909 -15.228 1.00 41.12 C ATOM 334 C PRO A 24 1.053 5.787 -14.886 1.00 15.34 C ATOM 335 O PRO A 24 0.549 5.755 -13.762 1.00 52.25 O ATOM 336 CB PRO A 24 3.441 5.772 -15.656 1.00 21.30 C ATOM 337 CG PRO A 24 3.364 5.812 -17.143 1.00 44.22 C ATOM 338 CD PRO A 24 2.803 4.483 -17.565 1.00 61.43 C ATOM 0 HA PRO A 24 2.436 4.318 -14.331 1.00 41.12 H new ATOM 0 HB2 PRO A 24 3.378 6.773 -15.229 1.00 21.30 H new ATOM 0 HB3 PRO A 24 4.384 5.341 -15.320 1.00 21.30 H new ATOM 0 HG2 PRO A 24 2.726 6.629 -17.479 1.00 44.22 H new ATOM 0 HG3 PRO A 24 4.349 5.976 -17.580 1.00 44.22 H new ATOM 0 HD2 PRO A 24 2.189 4.572 -18.461 1.00 61.43 H new ATOM 0 HD3 PRO A 24 3.593 3.767 -17.790 1.00 61.43 H new ATOM 346 N ILE A 25 0.601 6.570 -15.860 1.00 34.23 N ATOM 347 CA ILE A 25 -0.540 7.455 -15.661 1.00 10.24 C ATOM 348 C ILE A 25 -1.840 6.782 -16.088 1.00 23.20 C ATOM 349 O ILE A 25 -2.017 6.438 -17.257 1.00 30.20 O ATOM 350 CB ILE A 25 -0.375 8.771 -16.444 1.00 21.10 C ATOM 351 CG1 ILE A 25 1.092 9.204 -16.452 1.00 4.41 C ATOM 352 CG2 ILE A 25 -1.251 9.859 -15.842 1.00 52.21 C ATOM 353 CD1 ILE A 25 1.332 10.514 -17.170 1.00 73.14 C ATOM 0 H ILE A 25 1.008 6.609 -16.795 1.00 34.23 H new ATOM 0 HA ILE A 25 -0.583 7.679 -14.595 1.00 10.24 H new ATOM 0 HB ILE A 25 -0.691 8.606 -17.474 1.00 21.10 H new ATOM 0 HG12 ILE A 25 1.442 9.293 -15.423 1.00 4.41 H new ATOM 0 HG13 ILE A 25 1.690 8.425 -16.925 1.00 4.41 H new ATOM 0 HG21 ILE A 25 -1.123 10.783 -16.406 1.00 52.21 H new ATOM 0 HG22 ILE A 25 -2.295 9.550 -15.884 1.00 52.21 H new ATOM 0 HG23 ILE A 25 -0.963 10.025 -14.804 1.00 52.21 H new ATOM 0 HD11 ILE A 25 2.394 10.758 -17.136 1.00 73.14 H new ATOM 0 HD12 ILE A 25 1.014 10.423 -18.209 1.00 73.14 H new ATOM 0 HD13 ILE A 25 0.762 11.305 -16.684 1.00 73.14 H new ATOM 365 N ILE A 26 -2.746 6.599 -15.134 1.00 31.51 N ATOM 366 CA ILE A 26 -4.031 5.969 -15.412 1.00 50.23 C ATOM 367 C ILE A 26 -3.853 4.506 -15.804 1.00 12.21 C ATOM 368 O ILE A 26 -4.134 4.117 -16.937 1.00 14.33 O ATOM 369 CB ILE A 26 -4.785 6.702 -16.538 1.00 2.23 C ATOM 370 CG1 ILE A 26 -4.764 8.213 -16.295 1.00 61.24 C ATOM 371 CG2 ILE A 26 -6.216 6.195 -16.634 1.00 11.40 C ATOM 372 CD1 ILE A 26 -5.320 8.616 -14.948 1.00 1.42 C ATOM 0 H ILE A 26 -2.614 6.878 -14.162 1.00 31.51 H new ATOM 0 HA ILE A 26 -4.617 6.028 -14.495 1.00 50.23 H new ATOM 0 HB ILE A 26 -4.284 6.498 -17.484 1.00 2.23 H new ATOM 0 HG12 ILE A 26 -3.738 8.572 -16.378 1.00 61.24 H new ATOM 0 HG13 ILE A 26 -5.339 8.707 -17.079 1.00 61.24 H new ATOM 0 HG21 ILE A 26 -6.736 6.722 -17.434 1.00 11.40 H new ATOM 0 HG22 ILE A 26 -6.210 5.126 -16.848 1.00 11.40 H new ATOM 0 HG23 ILE A 26 -6.729 6.373 -15.689 1.00 11.40 H new ATOM 0 HD11 ILE A 26 -5.274 9.700 -14.845 1.00 1.42 H new ATOM 0 HD12 ILE A 26 -6.356 8.288 -14.869 1.00 1.42 H new ATOM 0 HD13 ILE A 26 -4.731 8.151 -14.157 1.00 1.42 H new ATOM 384 N GLY A 27 -3.386 3.698 -14.857 1.00 44.20 N ATOM 385 CA GLY A 27 -3.180 2.286 -15.122 1.00 1.22 C ATOM 386 C GLY A 27 -3.086 1.466 -13.851 1.00 21.33 C ATOM 387 O GLY A 27 -3.174 2.005 -12.747 1.00 64.22 O ATOM 0 H GLY A 27 -3.147 3.996 -13.911 1.00 44.20 H new ATOM 0 HA2 GLY A 27 -4.001 1.911 -15.733 1.00 1.22 H new ATOM 0 HA3 GLY A 27 -2.266 2.158 -15.702 1.00 1.22 H new ATOM 391 N PHE A 28 -2.909 0.158 -14.004 1.00 63.34 N ATOM 392 CA PHE A 28 -2.806 -0.740 -12.859 1.00 44.45 C ATOM 393 C PHE A 28 -1.586 -1.648 -12.988 1.00 52.33 C ATOM 394 O PHE A 28 -1.276 -2.140 -14.074 1.00 1.43 O ATOM 395 CB PHE A 28 -4.074 -1.585 -12.732 1.00 33.34 C ATOM 396 CG PHE A 28 -5.331 -0.838 -13.076 1.00 45.51 C ATOM 397 CD1 PHE A 28 -5.764 -0.753 -14.389 1.00 52.03 C ATOM 398 CD2 PHE A 28 -6.077 -0.219 -12.087 1.00 15.33 C ATOM 399 CE1 PHE A 28 -6.920 -0.066 -14.710 1.00 0.12 C ATOM 400 CE2 PHE A 28 -7.234 0.469 -12.401 1.00 52.30 C ATOM 401 CZ PHE A 28 -7.655 0.547 -13.714 1.00 73.12 C ATOM 0 H PHE A 28 -2.834 -0.304 -14.910 1.00 63.34 H new ATOM 0 HA PHE A 28 -2.691 -0.133 -11.961 1.00 44.45 H new ATOM 0 HB2 PHE A 28 -3.988 -2.454 -13.384 1.00 33.34 H new ATOM 0 HB3 PHE A 28 -4.151 -1.958 -11.711 1.00 33.34 H new ATOM 0 HD1 PHE A 28 -5.192 -1.229 -15.171 1.00 52.03 H new ATOM 0 HD2 PHE A 28 -5.751 -0.274 -11.059 1.00 15.33 H new ATOM 0 HE1 PHE A 28 -7.248 -0.009 -15.737 1.00 0.12 H new ATOM 0 HE2 PHE A 28 -7.808 0.945 -11.620 1.00 52.30 H new ATOM 0 HZ PHE A 28 -8.557 1.086 -13.962 1.00 73.12 H new ATOM 411 N CYS A 29 -0.898 -1.865 -11.873 1.00 22.52 N ATOM 412 CA CYS A 29 0.288 -2.713 -11.859 1.00 4.12 C ATOM 413 C CYS A 29 -0.096 -4.187 -11.942 1.00 24.53 C ATOM 414 O CYS A 29 -0.933 -4.667 -11.176 1.00 1.43 O ATOM 415 CB CYS A 29 1.108 -2.458 -10.592 1.00 33.40 C ATOM 416 SG CYS A 29 0.156 -2.617 -9.047 1.00 22.33 S ATOM 0 H CYS A 29 -1.141 -1.465 -10.967 1.00 22.52 H new ATOM 0 HA CYS A 29 0.893 -2.464 -12.731 1.00 4.12 H new ATOM 0 HB2 CYS A 29 1.943 -3.158 -10.565 1.00 33.40 H new ATOM 0 HB3 CYS A 29 1.533 -1.456 -10.643 1.00 33.40 H new ATOM 421 N LEU A 30 0.522 -4.902 -12.876 1.00 30.12 N ATOM 422 CA LEU A 30 0.246 -6.323 -13.060 1.00 11.34 C ATOM 423 C LEU A 30 1.533 -7.097 -13.326 1.00 34.53 C ATOM 424 O LEU A 30 2.538 -6.525 -13.745 1.00 25.12 O ATOM 425 CB LEU A 30 -0.734 -6.527 -14.216 1.00 51.43 C ATOM 426 CG LEU A 30 -0.556 -5.598 -15.418 1.00 72.22 C ATOM 427 CD1 LEU A 30 0.772 -5.867 -16.108 1.00 42.31 C ATOM 428 CD2 LEU A 30 -1.710 -5.765 -16.396 1.00 13.50 C ATOM 0 H LEU A 30 1.217 -4.521 -13.518 1.00 30.12 H new ATOM 0 HA LEU A 30 -0.202 -6.703 -12.142 1.00 11.34 H new ATOM 0 HB2 LEU A 30 -0.647 -7.557 -14.562 1.00 51.43 H new ATOM 0 HB3 LEU A 30 -1.747 -6.403 -13.833 1.00 51.43 H new ATOM 0 HG LEU A 30 -0.555 -4.568 -15.060 1.00 72.22 H new ATOM 0 HD11 LEU A 30 0.881 -5.197 -16.961 1.00 42.31 H new ATOM 0 HD12 LEU A 30 1.588 -5.697 -15.406 1.00 42.31 H new ATOM 0 HD13 LEU A 30 0.800 -6.901 -16.453 1.00 42.31 H new ATOM 0 HD21 LEU A 30 -1.567 -5.097 -17.245 1.00 13.50 H new ATOM 0 HD22 LEU A 30 -1.743 -6.796 -16.748 1.00 13.50 H new ATOM 0 HD23 LEU A 30 -2.648 -5.522 -15.897 1.00 13.50 H new TER 440 LEU A 30