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=-0.00817 X(o=-0.0082,f=-0.027) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= -0.654 (180deg=-3.02!) USER MOD Single : A 13 ASN : amide:sc= -3.27 K(o=-3.3,f=-6.5!) USER MOD Single : A 14 GLN : amide:sc= -0.403 X(o=-0.4,f=0) USER MOD Single : A 22 THR OG1 : rot 17:sc= 0.00186 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.329 0.000 0.000 1.00 12.00 N ATOM 2 CA CYS A 1 2.094 0.000 -1.241 1.00 20.31 C ATOM 3 C CYS A 1 1.199 -0.329 -2.432 1.00 54.00 C ATOM 4 O CYS A 1 1.520 -1.199 -3.242 1.00 44.20 O ATOM 5 CB CYS A 1 3.241 -1.010 -1.157 1.00 52.41 C ATOM 6 SG CYS A 1 4.754 -0.490 -2.029 1.00 34.01 S ATOM 0 H1 CYS A 1 1.959 0.226 0.796 1.00 12.00 H new ATOM 0 H2 CYS A 1 0.574 0.713 -0.058 1.00 12.00 H new ATOM 0 H3 CYS A 1 0.908 -0.939 0.148 1.00 12.00 H new ATOM 0 HA CYS A 1 2.507 0.999 -1.384 1.00 20.31 H new ATOM 0 HB2 CYS A 1 3.481 -1.185 -0.108 1.00 52.41 H new ATOM 0 HB3 CYS A 1 2.905 -1.961 -1.570 1.00 52.41 H new ATOM 11 N ILE A 2 0.075 0.373 -2.531 1.00 74.44 N ATOM 12 CA ILE A 2 -0.866 0.157 -3.624 1.00 32.44 C ATOM 13 C ILE A 2 -1.466 -1.244 -3.563 1.00 70.15 C ATOM 14 O ILE A 2 -0.745 -2.234 -3.443 1.00 34.33 O ATOM 15 CB ILE A 2 -0.193 0.356 -4.994 1.00 41.04 C ATOM 16 CG1 ILE A 2 0.281 1.803 -5.148 1.00 65.53 C ATOM 17 CG2 ILE A 2 -1.153 -0.014 -6.115 1.00 21.51 C ATOM 18 CD1 ILE A 2 -0.849 2.798 -5.287 1.00 73.30 C ATOM 0 H ILE A 2 -0.206 1.096 -1.868 1.00 74.44 H new ATOM 0 HA ILE A 2 -1.660 0.895 -3.508 1.00 32.44 H new ATOM 0 HB ILE A 2 0.675 -0.300 -5.054 1.00 41.04 H new ATOM 0 HG12 ILE A 2 0.887 2.072 -4.283 1.00 65.53 H new ATOM 0 HG13 ILE A 2 0.926 1.874 -6.024 1.00 65.53 H new ATOM 0 HG21 ILE A 2 -0.662 0.132 -7.077 1.00 21.51 H new ATOM 0 HG22 ILE A 2 -1.447 -1.059 -6.012 1.00 21.51 H new ATOM 0 HG23 ILE A 2 -2.039 0.619 -6.059 1.00 21.51 H new ATOM 0 HD11 ILE A 2 -0.439 3.802 -5.392 1.00 73.30 H new ATOM 0 HD12 ILE A 2 -1.442 2.554 -6.169 1.00 73.30 H new ATOM 0 HD13 ILE A 2 -1.482 2.756 -4.401 1.00 73.30 H new ATOM 30 N ALA A 3 -2.790 -1.319 -3.650 1.00 71.03 N ATOM 31 CA ALA A 3 -3.487 -2.599 -3.610 1.00 11.52 C ATOM 32 C ALA A 3 -3.172 -3.435 -4.845 1.00 51.35 C ATOM 33 O ALA A 3 -2.758 -2.905 -5.877 1.00 53.32 O ATOM 34 CB ALA A 3 -4.988 -2.378 -3.488 1.00 24.45 C ATOM 0 H ALA A 3 -3.401 -0.509 -3.749 1.00 71.03 H new ATOM 0 HA ALA A 3 -3.139 -3.147 -2.735 1.00 11.52 H new ATOM 0 HB1 ALA A 3 -5.497 -3.342 -3.459 1.00 24.45 H new ATOM 0 HB2 ALA A 3 -5.201 -1.828 -2.572 1.00 24.45 H new ATOM 0 HB3 ALA A 3 -5.342 -1.806 -4.346 1.00 24.45 H new ATOM 40 N HIS A 4 -3.370 -4.745 -4.734 1.00 42.52 N ATOM 41 CA HIS A 4 -3.106 -5.654 -5.843 1.00 73.44 C ATOM 42 C HIS A 4 -3.860 -5.217 -7.096 1.00 11.23 C ATOM 43 O HIS A 4 -5.088 -5.129 -7.094 1.00 72.53 O ATOM 44 CB HIS A 4 -3.506 -7.081 -5.466 1.00 64.21 C ATOM 45 CG HIS A 4 -2.446 -7.819 -4.706 1.00 53.53 C ATOM 46 ND1 HIS A 4 -1.747 -7.261 -3.657 1.00 45.21 N ATOM 47 CD2 HIS A 4 -1.970 -9.078 -4.847 1.00 43.53 C ATOM 48 CE1 HIS A 4 -0.884 -8.144 -3.187 1.00 32.21 C ATOM 49 NE2 HIS A 4 -1.000 -9.255 -3.892 1.00 22.34 N ATOM 0 H HIS A 4 -3.712 -5.200 -3.888 1.00 42.52 H new ATOM 0 HA HIS A 4 -2.037 -5.627 -6.055 1.00 73.44 H new ATOM 0 HB2 HIS A 4 -4.415 -7.048 -4.866 1.00 64.21 H new ATOM 0 HB3 HIS A 4 -3.743 -7.635 -6.374 1.00 64.21 H new ATOM 0 HD2 HIS A 4 -2.293 -9.807 -5.575 1.00 43.53 H new ATOM 0 HE1 HIS A 4 -0.200 -7.985 -2.366 1.00 32.21 H new ATOM 0 HE2 HIS A 4 -0.457 -10.107 -3.750 1.00 22.34 H new ATOM 57 N TYR A 5 -3.117 -4.943 -8.162 1.00 1.51 N ATOM 58 CA TYR A 5 -3.715 -4.511 -9.420 1.00 3.12 C ATOM 59 C TYR A 5 -4.592 -3.280 -9.212 1.00 32.31 C ATOM 60 O TYR A 5 -5.624 -3.122 -9.863 1.00 70.30 O ATOM 61 CB TYR A 5 -4.542 -5.643 -10.031 1.00 24.42 C ATOM 62 CG TYR A 5 -4.005 -7.022 -9.718 1.00 2.10 C ATOM 63 CD1 TYR A 5 -2.767 -7.432 -10.197 1.00 45.31 C ATOM 64 CD2 TYR A 5 -4.736 -7.915 -8.944 1.00 40.24 C ATOM 65 CE1 TYR A 5 -2.272 -8.690 -9.915 1.00 32.44 C ATOM 66 CE2 TYR A 5 -4.249 -9.175 -8.656 1.00 1.24 C ATOM 67 CZ TYR A 5 -3.017 -9.558 -9.143 1.00 62.11 C ATOM 68 OH TYR A 5 -2.529 -10.813 -8.859 1.00 2.12 O ATOM 0 H TYR A 5 -2.100 -5.012 -8.181 1.00 1.51 H new ATOM 0 HA TYR A 5 -2.909 -4.249 -10.105 1.00 3.12 H new ATOM 0 HB2 TYR A 5 -5.567 -5.570 -9.667 1.00 24.42 H new ATOM 0 HB3 TYR A 5 -4.578 -5.513 -11.113 1.00 24.42 H new ATOM 0 HD1 TYR A 5 -2.181 -6.755 -10.801 1.00 45.31 H new ATOM 0 HD2 TYR A 5 -5.701 -7.619 -8.561 1.00 40.24 H new ATOM 0 HE1 TYR A 5 -1.308 -8.993 -10.296 1.00 32.44 H new ATOM 0 HE2 TYR A 5 -4.830 -9.857 -8.053 1.00 1.24 H new ATOM 0 HH TYR A 5 -3.175 -11.298 -8.304 1.00 2.12 H new ATOM 78 N GLY A 6 -4.173 -2.410 -8.299 1.00 2.34 N ATOM 79 CA GLY A 6 -4.930 -1.204 -8.020 1.00 55.44 C ATOM 80 C GLY A 6 -4.354 0.016 -8.712 1.00 20.20 C ATOM 81 O GLY A 6 -3.149 0.091 -8.952 1.00 42.23 O ATOM 0 H GLY A 6 -3.322 -2.519 -7.747 1.00 2.34 H new ATOM 0 HA2 GLY A 6 -5.963 -1.345 -8.339 1.00 55.44 H new ATOM 0 HA3 GLY A 6 -4.950 -1.032 -6.944 1.00 55.44 H new ATOM 85 N LYS A 7 -5.216 0.974 -9.035 1.00 32.31 N ATOM 86 CA LYS A 7 -4.787 2.196 -9.704 1.00 13.32 C ATOM 87 C LYS A 7 -3.673 2.883 -8.920 1.00 72.02 C ATOM 88 O LYS A 7 -3.570 2.728 -7.703 1.00 11.30 O ATOM 89 CB LYS A 7 -5.971 3.152 -9.872 1.00 64.03 C ATOM 90 CG LYS A 7 -6.399 3.341 -11.317 1.00 44.23 C ATOM 91 CD LYS A 7 -6.242 4.786 -11.761 1.00 24.02 C ATOM 92 CE LYS A 7 -4.795 5.245 -11.662 1.00 0.31 C ATOM 93 NZ LYS A 7 -4.640 6.677 -12.041 1.00 55.02 N ATOM 0 H LYS A 7 -6.217 0.927 -8.844 1.00 32.31 H new ATOM 0 HA LYS A 7 -4.402 1.927 -10.688 1.00 13.32 H new ATOM 0 HB2 LYS A 7 -6.817 2.774 -9.298 1.00 64.03 H new ATOM 0 HB3 LYS A 7 -5.707 4.122 -9.450 1.00 64.03 H new ATOM 0 HG2 LYS A 7 -5.803 2.695 -11.961 1.00 44.23 H new ATOM 0 HG3 LYS A 7 -7.439 3.035 -11.432 1.00 44.23 H new ATOM 0 HD2 LYS A 7 -6.589 4.892 -12.789 1.00 24.02 H new ATOM 0 HD3 LYS A 7 -6.871 5.428 -11.145 1.00 24.02 H new ATOM 0 HE2 LYS A 7 -4.436 5.098 -10.643 1.00 0.31 H new ATOM 0 HE3 LYS A 7 -4.173 4.628 -12.311 1.00 0.31 H new ATOM 0 HZ1 LYS A 7 -3.828 6.780 -12.683 1.00 55.02 H new ATOM 0 HZ2 LYS A 7 -5.504 7.005 -12.519 1.00 55.02 H new ATOM 0 HZ3 LYS A 7 -4.480 7.247 -11.186 1.00 55.02 H new ATOM 107 N CYS A 8 -2.842 3.643 -9.625 1.00 50.13 N ATOM 108 CA CYS A 8 -1.736 4.355 -8.996 1.00 70.22 C ATOM 109 C CYS A 8 -1.925 5.865 -9.112 1.00 63.41 C ATOM 110 O CYS A 8 -2.758 6.339 -9.884 1.00 52.00 O ATOM 111 CB CYS A 8 -0.408 3.945 -9.637 1.00 14.03 C ATOM 112 SG CYS A 8 -0.205 2.146 -9.840 1.00 41.23 S ATOM 0 H CYS A 8 -2.914 3.782 -10.633 1.00 50.13 H new ATOM 0 HA CYS A 8 -1.719 4.089 -7.939 1.00 70.22 H new ATOM 0 HB2 CYS A 8 -0.326 4.422 -10.614 1.00 14.03 H new ATOM 0 HB3 CYS A 8 0.411 4.326 -9.027 1.00 14.03 H new ATOM 117 N ASP A 9 -1.145 6.613 -8.340 1.00 41.42 N ATOM 118 CA ASP A 9 -1.224 8.069 -8.357 1.00 13.54 C ATOM 119 C ASP A 9 -0.940 8.614 -9.753 1.00 72.52 C ATOM 120 O ASP A 9 -1.269 9.758 -10.064 1.00 32.44 O ATOM 121 CB ASP A 9 -0.237 8.667 -7.353 1.00 32.35 C ATOM 122 CG ASP A 9 -0.781 8.669 -5.937 1.00 61.53 C ATOM 123 OD1 ASP A 9 -1.244 7.603 -5.478 1.00 5.33 O ATOM 124 OD2 ASP A 9 -0.743 9.735 -5.289 1.00 61.00 O ATOM 0 H ASP A 9 -0.451 6.236 -7.695 1.00 41.42 H new ATOM 0 HA ASP A 9 -2.237 8.355 -8.074 1.00 13.54 H new ATOM 0 HB2 ASP A 9 0.693 8.100 -7.381 1.00 32.35 H new ATOM 0 HB3 ASP A 9 0.003 9.688 -7.648 1.00 32.35 H new ATOM 129 N GLY A 10 -0.325 7.785 -10.592 1.00 74.10 N ATOM 130 CA GLY A 10 -0.006 8.201 -11.945 1.00 51.21 C ATOM 131 C GLY A 10 1.487 8.306 -12.182 1.00 44.41 C ATOM 132 O GLY A 10 2.136 7.323 -12.542 1.00 0.41 O ATOM 0 H GLY A 10 -0.042 6.833 -10.358 1.00 74.10 H new ATOM 0 HA2 GLY A 10 -0.434 7.489 -12.651 1.00 51.21 H new ATOM 0 HA3 GLY A 10 -0.471 9.166 -12.144 1.00 51.21 H new ATOM 136 N ILE A 11 2.034 9.501 -11.982 1.00 30.21 N ATOM 137 CA ILE A 11 3.460 9.730 -12.177 1.00 2.12 C ATOM 138 C ILE A 11 4.290 8.877 -11.223 1.00 15.43 C ATOM 139 O ILE A 11 5.489 8.690 -11.426 1.00 25.35 O ATOM 140 CB ILE A 11 3.825 11.212 -11.972 1.00 42.22 C ATOM 141 CG1 ILE A 11 3.512 11.644 -10.538 1.00 70.11 C ATOM 142 CG2 ILE A 11 3.077 12.085 -12.969 1.00 70.51 C ATOM 143 CD1 ILE A 11 4.735 12.065 -9.753 1.00 75.30 C ATOM 0 H ILE A 11 1.511 10.325 -11.685 1.00 30.21 H new ATOM 0 HA ILE A 11 3.687 9.447 -13.205 1.00 2.12 H new ATOM 0 HB ILE A 11 4.895 11.334 -12.143 1.00 42.22 H new ATOM 0 HG12 ILE A 11 2.804 12.472 -10.563 1.00 70.11 H new ATOM 0 HG13 ILE A 11 3.022 10.821 -10.018 1.00 70.11 H new ATOM 0 HG21 ILE A 11 3.346 13.130 -12.811 1.00 70.51 H new ATOM 0 HG22 ILE A 11 3.345 11.791 -13.984 1.00 70.51 H new ATOM 0 HG23 ILE A 11 2.003 11.961 -12.827 1.00 70.51 H new ATOM 0 HD11 ILE A 11 4.438 12.358 -8.746 1.00 75.30 H new ATOM 0 HD12 ILE A 11 5.436 11.232 -9.697 1.00 75.30 H new ATOM 0 HD13 ILE A 11 5.214 12.909 -10.250 1.00 75.30 H new ATOM 155 N ILE A 12 3.642 8.362 -10.183 1.00 53.32 N ATOM 156 CA ILE A 12 4.319 7.527 -9.199 1.00 71.24 C ATOM 157 C ILE A 12 4.063 6.047 -9.465 1.00 52.21 C ATOM 158 O ILE A 12 2.993 5.526 -9.153 1.00 1.33 O ATOM 159 CB ILE A 12 3.867 7.865 -7.767 1.00 13.34 C ATOM 160 CG1 ILE A 12 4.035 9.362 -7.495 1.00 61.34 C ATOM 161 CG2 ILE A 12 4.654 7.046 -6.755 1.00 44.21 C ATOM 162 CD1 ILE A 12 3.594 9.778 -6.110 1.00 14.12 C ATOM 0 H ILE A 12 2.649 8.509 -10.000 1.00 53.32 H new ATOM 0 HA ILE A 12 5.386 7.732 -9.292 1.00 71.24 H new ATOM 0 HB ILE A 12 2.811 7.613 -7.667 1.00 13.34 H new ATOM 0 HG12 ILE A 12 5.082 9.632 -7.630 1.00 61.34 H new ATOM 0 HG13 ILE A 12 3.463 9.924 -8.234 1.00 61.34 H new ATOM 0 HG21 ILE A 12 4.323 7.297 -5.747 1.00 44.21 H new ATOM 0 HG22 ILE A 12 4.488 5.984 -6.938 1.00 44.21 H new ATOM 0 HG23 ILE A 12 5.716 7.269 -6.854 1.00 44.21 H new ATOM 0 HD11 ILE A 12 3.742 10.851 -5.988 1.00 14.12 H new ATOM 0 HD12 ILE A 12 2.539 9.540 -5.977 1.00 14.12 H new ATOM 0 HD13 ILE A 12 4.183 9.244 -5.365 1.00 14.12 H new ATOM 174 N ASN A 13 5.053 5.375 -10.043 1.00 5.24 N ATOM 175 CA ASN A 13 4.936 3.954 -10.349 1.00 42.33 C ATOM 176 C ASN A 13 5.469 3.104 -9.200 1.00 35.10 C ATOM 177 O ASN A 13 5.998 2.014 -9.416 1.00 10.15 O ATOM 178 CB ASN A 13 5.695 3.625 -11.636 1.00 60.24 C ATOM 179 CG ASN A 13 5.119 4.336 -12.845 1.00 42.44 C ATOM 180 OD1 ASN A 13 4.582 3.704 -13.755 1.00 22.43 O ATOM 181 ND2 ASN A 13 5.229 5.660 -12.861 1.00 30.23 N ATOM 0 H ASN A 13 5.945 5.792 -10.309 1.00 5.24 H new ATOM 0 HA ASN A 13 3.880 3.723 -10.488 1.00 42.33 H new ATOM 0 HB2 ASN A 13 6.742 3.904 -11.518 1.00 60.24 H new ATOM 0 HB3 ASN A 13 5.669 2.548 -11.805 1.00 60.24 H new ATOM 0 HD21 ASN A 13 4.861 6.193 -13.649 1.00 30.23 H new ATOM 0 HD22 ASN A 13 5.682 6.144 -12.085 1.00 30.23 H new ATOM 188 N GLN A 14 5.323 3.610 -7.980 1.00 2.23 N ATOM 189 CA GLN A 14 5.790 2.897 -6.797 1.00 34.13 C ATOM 190 C GLN A 14 4.793 1.819 -6.383 1.00 64.31 C ATOM 191 O GLN A 14 4.116 1.943 -5.363 1.00 15.33 O ATOM 192 CB GLN A 14 6.011 3.874 -5.641 1.00 21.35 C ATOM 193 CG GLN A 14 7.052 3.403 -4.637 1.00 52.13 C ATOM 194 CD GLN A 14 8.456 3.843 -5.003 1.00 72.32 C ATOM 195 OE1 GLN A 14 8.994 4.786 -4.423 1.00 64.10 O ATOM 196 NE2 GLN A 14 9.057 3.160 -5.970 1.00 62.42 N ATOM 0 H GLN A 14 4.885 4.510 -7.785 1.00 2.23 H new ATOM 0 HA GLN A 14 6.737 2.416 -7.043 1.00 34.13 H new ATOM 0 HB2 GLN A 14 6.318 4.839 -6.045 1.00 21.35 H new ATOM 0 HB3 GLN A 14 5.065 4.032 -5.124 1.00 21.35 H new ATOM 0 HG2 GLN A 14 6.800 3.790 -3.649 1.00 52.13 H new ATOM 0 HG3 GLN A 14 7.022 2.315 -4.571 1.00 52.13 H new ATOM 0 HE21 GLN A 14 8.573 2.385 -6.424 1.00 62.42 H new ATOM 0 HE22 GLN A 14 10.003 3.410 -6.259 1.00 62.42 H new ATOM 205 N CYS A 15 4.709 0.760 -7.182 1.00 41.21 N ATOM 206 CA CYS A 15 3.795 -0.340 -6.900 1.00 63.25 C ATOM 207 C CYS A 15 4.563 -1.590 -6.478 1.00 54.11 C ATOM 208 O CYS A 15 5.149 -2.282 -7.310 1.00 65.50 O ATOM 209 CB CYS A 15 2.938 -0.646 -8.130 1.00 71.21 C ATOM 210 SG CYS A 15 1.394 -1.538 -7.757 1.00 21.32 S ATOM 0 H CYS A 15 5.263 0.641 -8.030 1.00 41.21 H new ATOM 0 HA CYS A 15 3.145 -0.039 -6.078 1.00 63.25 H new ATOM 0 HB2 CYS A 15 2.692 0.291 -8.630 1.00 71.21 H new ATOM 0 HB3 CYS A 15 3.526 -1.237 -8.832 1.00 71.21 H new ATOM 215 N CYS A 16 4.553 -1.872 -5.180 1.00 23.43 N ATOM 216 CA CYS A 16 5.247 -3.038 -4.645 1.00 45.41 C ATOM 217 C CYS A 16 4.927 -4.285 -5.464 1.00 42.31 C ATOM 218 O CYS A 16 5.804 -4.856 -6.113 1.00 12.02 O ATOM 219 CB CYS A 16 4.860 -3.261 -3.182 1.00 70.41 C ATOM 220 SG CYS A 16 5.828 -2.273 -1.997 1.00 12.21 S ATOM 0 H CYS A 16 4.072 -1.309 -4.478 1.00 23.43 H new ATOM 0 HA CYS A 16 6.319 -2.851 -4.705 1.00 45.41 H new ATOM 0 HB2 CYS A 16 3.803 -3.025 -3.057 1.00 70.41 H new ATOM 0 HB3 CYS A 16 4.981 -4.317 -2.942 1.00 70.41 H new ATOM 225 N ASP A 17 3.666 -4.701 -5.429 1.00 1.30 N ATOM 226 CA ASP A 17 3.229 -5.879 -6.169 1.00 32.14 C ATOM 227 C ASP A 17 2.077 -5.535 -7.108 1.00 11.34 C ATOM 228 O ASP A 17 1.407 -4.513 -6.959 1.00 13.32 O ATOM 229 CB ASP A 17 2.802 -6.985 -5.202 1.00 42.10 C ATOM 230 CG ASP A 17 2.322 -6.438 -3.872 1.00 23.00 C ATOM 231 OD1 ASP A 17 1.175 -5.950 -3.811 1.00 35.31 O ATOM 232 OD2 ASP A 17 3.095 -6.497 -2.892 1.00 51.13 O ATOM 0 H ASP A 17 2.928 -4.240 -4.896 1.00 1.30 H new ATOM 0 HA ASP A 17 4.068 -6.234 -6.768 1.00 32.14 H new ATOM 0 HB2 ASP A 17 2.006 -7.575 -5.657 1.00 42.10 H new ATOM 0 HB3 ASP A 17 3.641 -7.659 -5.033 1.00 42.10 H new ATOM 237 N PRO A 18 1.841 -6.406 -8.099 1.00 74.43 N ATOM 238 CA PRO A 18 2.632 -7.626 -8.287 1.00 1.04 C ATOM 239 C PRO A 18 4.053 -7.329 -8.754 1.00 52.12 C ATOM 240 O PRO A 18 5.021 -7.845 -8.195 1.00 53.51 O ATOM 241 CB PRO A 18 1.861 -8.387 -9.368 1.00 42.43 C ATOM 242 CG PRO A 18 1.124 -7.333 -10.120 1.00 43.43 C ATOM 243 CD PRO A 18 0.783 -6.268 -9.114 1.00 71.34 C ATOM 0 HA PRO A 18 2.749 -8.183 -7.357 1.00 1.04 H new ATOM 0 HB2 PRO A 18 2.536 -8.940 -10.021 1.00 42.43 H new ATOM 0 HB3 PRO A 18 1.176 -9.113 -8.929 1.00 42.43 H new ATOM 0 HG2 PRO A 18 1.737 -6.927 -10.925 1.00 43.43 H new ATOM 0 HG3 PRO A 18 0.223 -7.739 -10.579 1.00 43.43 H new ATOM 0 HD2 PRO A 18 0.785 -5.275 -9.564 1.00 71.34 H new ATOM 0 HD3 PRO A 18 -0.207 -6.422 -8.686 1.00 71.34 H new ATOM 251 N TRP A 19 4.170 -6.495 -9.781 1.00 61.22 N ATOM 252 CA TRP A 19 5.474 -6.129 -10.323 1.00 72.54 C ATOM 253 C TRP A 19 5.621 -4.615 -10.412 1.00 1.54 C ATOM 254 O TRP A 19 6.034 -3.964 -9.451 1.00 2.14 O ATOM 255 CB TRP A 19 5.668 -6.754 -11.706 1.00 33.51 C ATOM 256 CG TRP A 19 5.898 -8.235 -11.662 1.00 13.24 C ATOM 257 CD1 TRP A 19 5.063 -9.208 -12.132 1.00 21.44 C ATOM 258 CD2 TRP A 19 7.037 -8.909 -11.116 1.00 34.14 C ATOM 259 NE1 TRP A 19 5.615 -10.447 -11.911 1.00 33.34 N ATOM 260 CE2 TRP A 19 6.825 -10.291 -11.290 1.00 25.05 C ATOM 261 CE3 TRP A 19 8.215 -8.480 -10.499 1.00 31.32 C ATOM 262 CZ2 TRP A 19 7.749 -11.244 -10.867 1.00 51.32 C ATOM 263 CZ3 TRP A 19 9.130 -9.427 -10.080 1.00 21.11 C ATOM 264 CH2 TRP A 19 8.894 -10.796 -10.266 1.00 53.42 C ATOM 0 H TRP A 19 3.379 -6.060 -10.255 1.00 61.22 H new ATOM 0 HA TRP A 19 6.240 -6.511 -9.648 1.00 72.54 H new ATOM 0 HB2 TRP A 19 4.789 -6.548 -12.316 1.00 33.51 H new ATOM 0 HB3 TRP A 19 6.516 -6.276 -12.197 1.00 33.51 H new ATOM 0 HD1 TRP A 19 4.110 -9.030 -12.607 1.00 21.44 H new ATOM 0 HE1 TRP A 19 5.192 -11.339 -12.168 1.00 33.34 H new ATOM 0 HE3 TRP A 19 8.407 -7.427 -10.352 1.00 31.32 H new ATOM 0 HZ2 TRP A 19 7.568 -12.299 -11.008 1.00 51.32 H new ATOM 0 HZ3 TRP A 19 10.043 -9.107 -9.601 1.00 21.11 H new ATOM 0 HH2 TRP A 19 9.630 -11.511 -9.929 1.00 53.42 H new ATOM 275 N LEU A 20 5.281 -4.058 -11.569 1.00 1.22 N ATOM 276 CA LEU A 20 5.375 -2.618 -11.782 1.00 4.30 C ATOM 277 C LEU A 20 4.032 -2.043 -12.218 1.00 53.34 C ATOM 278 O LEU A 20 3.146 -2.774 -12.663 1.00 1.04 O ATOM 279 CB LEU A 20 6.442 -2.307 -12.834 1.00 12.34 C ATOM 280 CG LEU A 20 6.419 -3.177 -14.091 1.00 13.13 C ATOM 281 CD1 LEU A 20 6.946 -2.400 -15.287 1.00 64.42 C ATOM 282 CD2 LEU A 20 7.231 -4.446 -13.876 1.00 14.11 C ATOM 0 H LEU A 20 4.938 -4.582 -12.374 1.00 1.22 H new ATOM 0 HA LEU A 20 5.658 -2.154 -10.837 1.00 4.30 H new ATOM 0 HB2 LEU A 20 6.334 -1.265 -13.135 1.00 12.34 H new ATOM 0 HB3 LEU A 20 7.422 -2.403 -12.368 1.00 12.34 H new ATOM 0 HG LEU A 20 5.387 -3.461 -14.295 1.00 13.13 H new ATOM 0 HD11 LEU A 20 6.922 -3.035 -16.173 1.00 64.42 H new ATOM 0 HD12 LEU A 20 6.323 -1.522 -15.454 1.00 64.42 H new ATOM 0 HD13 LEU A 20 7.972 -2.086 -15.093 1.00 64.42 H new ATOM 0 HD21 LEU A 20 7.204 -5.053 -14.781 1.00 14.11 H new ATOM 0 HD22 LEU A 20 8.264 -4.183 -13.647 1.00 14.11 H new ATOM 0 HD23 LEU A 20 6.808 -5.012 -13.046 1.00 14.11 H new ATOM 294 N CYS A 21 3.887 -0.728 -12.091 1.00 1.02 N ATOM 295 CA CYS A 21 2.653 -0.053 -12.473 1.00 74.22 C ATOM 296 C CYS A 21 2.733 0.454 -13.910 1.00 52.12 C ATOM 297 O CYS A 21 3.394 1.454 -14.192 1.00 50.20 O ATOM 298 CB CYS A 21 2.369 1.113 -11.524 1.00 70.31 C ATOM 299 SG CYS A 21 0.654 1.724 -11.589 1.00 42.23 S ATOM 0 H CYS A 21 4.610 -0.108 -11.726 1.00 1.02 H new ATOM 0 HA CYS A 21 1.838 -0.774 -12.405 1.00 74.22 H new ATOM 0 HB2 CYS A 21 2.594 0.800 -10.504 1.00 70.31 H new ATOM 0 HB3 CYS A 21 3.045 1.934 -11.762 1.00 70.31 H new ATOM 304 N THR A 22 2.054 -0.243 -14.817 1.00 2.53 N ATOM 305 CA THR A 22 2.049 0.136 -16.224 1.00 74.31 C ATOM 306 C THR A 22 0.655 -0.007 -16.826 1.00 45.23 C ATOM 307 O THR A 22 -0.004 -1.038 -16.689 1.00 43.45 O ATOM 308 CB THR A 22 3.038 -0.719 -17.039 1.00 53.53 C ATOM 309 OG1 THR A 22 4.377 -0.262 -16.818 1.00 71.24 O ATOM 310 CG2 THR A 22 2.713 -0.654 -18.524 1.00 52.51 C ATOM 0 H THR A 22 1.501 -1.073 -14.602 1.00 2.53 H new ATOM 0 HA THR A 22 2.358 1.180 -16.272 1.00 74.31 H new ATOM 0 HB THR A 22 2.948 -1.754 -16.709 1.00 53.53 H new ATOM 0 HG1 THR A 22 4.403 0.297 -16.014 1.00 71.24 H new ATOM 0 HG21 THR A 22 3.424 -1.265 -19.079 1.00 52.51 H new ATOM 0 HG22 THR A 22 1.703 -1.029 -18.692 1.00 52.51 H new ATOM 0 HG23 THR A 22 2.778 0.379 -18.866 1.00 52.51 H new ATOM 318 N PRO A 23 0.194 1.051 -17.510 1.00 44.00 N ATOM 319 CA PRO A 23 0.970 2.284 -17.679 1.00 32.50 C ATOM 320 C PRO A 23 1.110 3.063 -16.376 1.00 43.21 C ATOM 321 O PRO A 23 0.475 2.754 -15.368 1.00 14.20 O ATOM 322 CB PRO A 23 0.149 3.083 -18.694 1.00 62.55 C ATOM 323 CG PRO A 23 -1.244 2.579 -18.536 1.00 21.20 C ATOM 324 CD PRO A 23 -1.120 1.126 -18.170 1.00 64.54 C ATOM 0 HA PRO A 23 1.992 2.082 -18.001 1.00 32.50 H new ATOM 0 HB2 PRO A 23 0.208 4.153 -18.496 1.00 62.55 H new ATOM 0 HB3 PRO A 23 0.514 2.926 -19.709 1.00 62.55 H new ATOM 0 HG2 PRO A 23 -1.774 3.133 -17.761 1.00 21.20 H new ATOM 0 HG3 PRO A 23 -1.810 2.702 -19.459 1.00 21.20 H new ATOM 0 HD2 PRO A 23 -1.923 0.810 -17.504 1.00 64.54 H new ATOM 0 HD3 PRO A 23 -1.165 0.485 -19.050 1.00 64.54 H new ATOM 332 N PRO A 24 1.962 4.099 -16.394 1.00 40.24 N ATOM 333 CA PRO A 24 2.205 4.945 -15.222 1.00 52.21 C ATOM 334 C PRO A 24 1.001 5.815 -14.875 1.00 70.43 C ATOM 335 O PRO A 24 0.505 5.783 -13.749 1.00 35.41 O ATOM 336 CB PRO A 24 3.387 5.817 -15.652 1.00 65.43 C ATOM 337 CG PRO A 24 3.306 5.858 -17.139 1.00 44.02 C ATOM 338 CD PRO A 24 2.753 4.525 -17.561 1.00 62.11 C ATOM 0 HA PRO A 24 2.397 4.354 -14.326 1.00 52.21 H new ATOM 0 HB2 PRO A 24 3.318 6.817 -15.224 1.00 65.43 H new ATOM 0 HB3 PRO A 24 4.334 5.393 -15.319 1.00 65.43 H new ATOM 0 HG2 PRO A 24 2.661 6.671 -17.472 1.00 44.02 H new ATOM 0 HG3 PRO A 24 4.289 6.030 -17.579 1.00 44.02 H new ATOM 0 HD2 PRO A 24 2.136 4.611 -18.455 1.00 62.11 H new ATOM 0 HD3 PRO A 24 3.547 3.814 -17.789 1.00 62.11 H new ATOM 346 N ILE A 25 0.536 6.590 -15.849 1.00 64.55 N ATOM 347 CA ILE A 25 -0.610 7.466 -15.647 1.00 14.14 C ATOM 348 C ILE A 25 -1.905 6.787 -16.080 1.00 60.20 C ATOM 349 O ILE A 25 -2.072 6.434 -17.248 1.00 3.10 O ATOM 350 CB ILE A 25 -0.453 8.788 -16.421 1.00 61.35 C ATOM 351 CG1 ILE A 25 1.013 9.225 -16.434 1.00 42.12 C ATOM 352 CG2 ILE A 25 -1.329 9.869 -15.807 1.00 42.42 C ATOM 353 CD1 ILE A 25 1.245 10.541 -17.143 1.00 11.43 C ATOM 0 H ILE A 25 0.936 6.629 -16.786 1.00 64.55 H new ATOM 0 HA ILE A 25 -0.656 7.683 -14.580 1.00 14.14 H new ATOM 0 HB ILE A 25 -0.774 8.630 -17.450 1.00 61.35 H new ATOM 0 HG12 ILE A 25 1.368 9.307 -15.407 1.00 42.12 H new ATOM 0 HG13 ILE A 25 1.610 8.451 -16.917 1.00 42.12 H new ATOM 0 HG21 ILE A 25 -1.207 10.797 -16.365 1.00 42.42 H new ATOM 0 HG22 ILE A 25 -2.373 9.557 -15.846 1.00 42.42 H new ATOM 0 HG23 ILE A 25 -1.036 10.029 -14.769 1.00 42.42 H new ATOM 0 HD11 ILE A 25 2.306 10.788 -17.113 1.00 11.43 H new ATOM 0 HD12 ILE A 25 0.921 10.458 -18.180 1.00 11.43 H new ATOM 0 HD13 ILE A 25 0.675 11.327 -16.647 1.00 11.43 H new ATOM 365 N ILE A 26 -2.819 6.608 -15.132 1.00 41.13 N ATOM 366 CA ILE A 26 -4.100 5.974 -15.417 1.00 31.10 C ATOM 367 C ILE A 26 -3.915 4.510 -15.803 1.00 12.24 C ATOM 368 O ILE A 26 -4.229 4.108 -16.922 1.00 33.31 O ATOM 369 CB ILE A 26 -4.849 6.701 -16.550 1.00 23.13 C ATOM 370 CG1 ILE A 26 -4.853 8.211 -16.301 1.00 63.41 C ATOM 371 CG2 ILE A 26 -6.271 6.174 -16.668 1.00 11.23 C ATOM 372 CD1 ILE A 26 -5.452 8.602 -14.968 1.00 62.14 C ATOM 0 H ILE A 26 -2.696 6.893 -14.160 1.00 41.13 H new ATOM 0 HA ILE A 26 -4.692 6.035 -14.504 1.00 31.10 H new ATOM 0 HB ILE A 26 -4.332 6.508 -17.490 1.00 23.13 H new ATOM 0 HG12 ILE A 26 -3.830 8.582 -16.353 1.00 63.41 H new ATOM 0 HG13 ILE A 26 -5.411 8.701 -17.099 1.00 63.41 H new ATOM 0 HG21 ILE A 26 -6.787 6.697 -17.473 1.00 11.23 H new ATOM 0 HG22 ILE A 26 -6.246 5.106 -16.887 1.00 11.23 H new ATOM 0 HG23 ILE A 26 -6.800 6.340 -15.729 1.00 11.23 H new ATOM 0 HD11 ILE A 26 -5.422 9.686 -14.859 1.00 62.14 H new ATOM 0 HD12 ILE A 26 -6.486 8.261 -14.920 1.00 62.14 H new ATOM 0 HD13 ILE A 26 -4.880 8.141 -14.163 1.00 62.14 H new ATOM 384 N GLY A 27 -3.404 3.717 -14.866 1.00 33.23 N ATOM 385 CA GLY A 27 -3.188 2.306 -15.126 1.00 30.42 C ATOM 386 C GLY A 27 -3.088 1.490 -13.852 1.00 73.11 C ATOM 387 O GLY A 27 -3.171 2.033 -12.750 1.00 40.13 O ATOM 0 H GLY A 27 -3.136 4.027 -13.932 1.00 33.23 H new ATOM 0 HA2 GLY A 27 -4.006 1.923 -15.736 1.00 30.42 H new ATOM 0 HA3 GLY A 27 -2.273 2.182 -15.706 1.00 30.42 H new ATOM 391 N PHE A 28 -2.912 0.181 -14.002 1.00 1.33 N ATOM 392 CA PHE A 28 -2.804 -0.712 -12.854 1.00 3.31 C ATOM 393 C PHE A 28 -1.585 -1.621 -12.985 1.00 74.12 C ATOM 394 O PHE A 28 -1.280 -2.116 -14.070 1.00 70.35 O ATOM 395 CB PHE A 28 -4.072 -1.556 -12.717 1.00 32.24 C ATOM 396 CG PHE A 28 -5.325 -0.823 -13.101 1.00 52.23 C ATOM 397 CD1 PHE A 28 -5.745 -0.787 -14.421 1.00 51.22 C ATOM 398 CD2 PHE A 28 -6.083 -0.169 -12.143 1.00 42.10 C ATOM 399 CE1 PHE A 28 -6.898 -0.113 -14.779 1.00 21.24 C ATOM 400 CE2 PHE A 28 -7.237 0.506 -12.494 1.00 64.14 C ATOM 401 CZ PHE A 28 -7.644 0.535 -13.814 1.00 20.11 C ATOM 0 H PHE A 28 -2.841 -0.285 -14.907 1.00 1.33 H new ATOM 0 HA PHE A 28 -2.685 -0.101 -11.959 1.00 3.31 H new ATOM 0 HB2 PHE A 28 -3.976 -2.445 -13.340 1.00 32.24 H new ATOM 0 HB3 PHE A 28 -4.162 -1.897 -11.686 1.00 32.24 H new ATOM 0 HD1 PHE A 28 -5.165 -1.292 -15.179 1.00 51.22 H new ATOM 0 HD2 PHE A 28 -5.768 -0.187 -11.110 1.00 42.10 H new ATOM 0 HE1 PHE A 28 -7.215 -0.093 -15.811 1.00 21.24 H new ATOM 0 HE2 PHE A 28 -7.820 1.010 -11.737 1.00 64.14 H new ATOM 0 HZ PHE A 28 -8.544 1.064 -14.091 1.00 20.11 H new ATOM 411 N CYS A 29 -0.892 -1.836 -11.872 1.00 53.00 N ATOM 412 CA CYS A 29 0.293 -2.684 -11.861 1.00 23.24 C ATOM 413 C CYS A 29 -0.092 -4.159 -11.940 1.00 1.42 C ATOM 414 O CYS A 29 -0.918 -4.638 -11.163 1.00 35.52 O ATOM 415 CB CYS A 29 1.117 -2.428 -10.597 1.00 30.11 C ATOM 416 SG CYS A 29 0.174 -2.596 -9.048 1.00 35.23 S ATOM 0 H CYS A 29 -1.131 -1.434 -10.966 1.00 53.00 H new ATOM 0 HA CYS A 29 0.894 -2.436 -12.736 1.00 23.24 H new ATOM 0 HB2 CYS A 29 1.956 -3.123 -10.576 1.00 30.11 H new ATOM 0 HB3 CYS A 29 1.537 -1.423 -10.647 1.00 30.11 H new ATOM 421 N LEU A 30 0.513 -4.872 -12.883 1.00 74.22 N ATOM 422 CA LEU A 30 0.234 -6.293 -13.065 1.00 11.43 C ATOM 423 C LEU A 30 1.517 -7.067 -13.349 1.00 73.24 C ATOM 424 O LEU A 30 2.482 -6.516 -13.879 1.00 31.53 O ATOM 425 CB LEU A 30 -0.762 -6.495 -14.208 1.00 60.10 C ATOM 426 CG LEU A 30 -0.262 -6.131 -15.606 1.00 64.23 C ATOM 427 CD1 LEU A 30 -0.994 -6.943 -16.663 1.00 53.34 C ATOM 428 CD2 LEU A 30 -0.432 -4.641 -15.863 1.00 1.15 C ATOM 0 H LEU A 30 1.200 -4.490 -13.534 1.00 74.22 H new ATOM 0 HA LEU A 30 -0.201 -6.674 -12.141 1.00 11.43 H new ATOM 0 HB2 LEU A 30 -1.069 -7.541 -14.215 1.00 60.10 H new ATOM 0 HB3 LEU A 30 -1.652 -5.902 -13.997 1.00 60.10 H new ATOM 0 HG LEU A 30 0.800 -6.370 -15.664 1.00 64.23 H new ATOM 0 HD11 LEU A 30 -0.625 -6.670 -17.652 1.00 53.34 H new ATOM 0 HD12 LEU A 30 -0.820 -8.005 -16.491 1.00 53.34 H new ATOM 0 HD13 LEU A 30 -2.063 -6.736 -16.605 1.00 53.34 H new ATOM 0 HD21 LEU A 30 -0.071 -4.401 -16.863 1.00 1.15 H new ATOM 0 HD22 LEU A 30 -1.486 -4.376 -15.785 1.00 1.15 H new ATOM 0 HD23 LEU A 30 0.139 -4.077 -15.126 1.00 1.15 H new TER 440 LEU A 30