USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 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+ -150:sc= 0.509 (180deg=0.106) USER MOD Single : A 4 HIS : no HD1:sc= -0.125 X(o=-0.12,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.245) USER MOD Single : A 13 ASN : amide:sc= -0.381 X(o=-0.38,f=-0.035) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0879 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 1.188 0.269 -2.439 1.00 32.51 C ATOM 4 O CYS A 1 0.940 -0.620 -3.254 1.00 73.41 O ATOM 5 CB CYS A 1 2.812 -1.339 -1.421 1.00 64.02 C ATOM 6 SG CYS A 1 1.756 -2.795 -1.131 1.00 3.41 S ATOM 0 H1 CYS A 1 1.935 0.321 0.782 1.00 12.00 H new ATOM 0 H2 CYS A 1 0.516 0.641 -0.094 1.00 12.00 H new ATOM 0 H3 CYS A 1 0.989 -0.963 0.199 1.00 12.00 H new ATOM 0 HA CYS A 1 2.835 0.797 -1.182 1.00 20.31 H new ATOM 0 HB2 CYS A 1 3.213 -1.391 -2.433 1.00 64.02 H new ATOM 0 HB3 CYS A 1 3.661 -1.378 -0.739 1.00 64.02 H new ATOM 11 N ILE A 2 0.697 1.499 -2.538 1.00 43.41 N ATOM 12 CA ILE A 2 -0.180 1.885 -3.636 1.00 43.54 C ATOM 13 C ILE A 2 -1.483 1.094 -3.603 1.00 41.35 C ATOM 14 O ILE A 2 -1.499 -0.107 -3.871 1.00 44.21 O ATOM 15 CB ILE A 2 0.501 1.675 -5.002 1.00 24.54 C ATOM 16 CG1 ILE A 2 1.840 2.414 -5.048 1.00 21.02 C ATOM 17 CG2 ILE A 2 -0.409 2.145 -6.126 1.00 40.20 C ATOM 18 CD1 ILE A 2 1.709 3.912 -4.885 1.00 52.25 C ATOM 0 H ILE A 2 0.892 2.246 -1.871 1.00 43.41 H new ATOM 0 HA ILE A 2 -0.398 2.945 -3.507 1.00 43.54 H new ATOM 0 HB ILE A 2 0.691 0.610 -5.137 1.00 24.54 H new ATOM 0 HG12 ILE A 2 2.487 2.026 -4.261 1.00 21.02 H new ATOM 0 HG13 ILE A 2 2.331 2.201 -5.998 1.00 21.02 H new ATOM 0 HG21 ILE A 2 0.087 1.990 -7.084 1.00 40.20 H new ATOM 0 HG22 ILE A 2 -1.339 1.577 -6.102 1.00 40.20 H new ATOM 0 HG23 ILE A 2 -0.628 3.205 -5.998 1.00 40.20 H new ATOM 0 HD11 ILE A 2 2.697 4.370 -4.928 1.00 52.25 H new ATOM 0 HD12 ILE A 2 1.088 4.312 -5.687 1.00 52.25 H new ATOM 0 HD13 ILE A 2 1.247 4.134 -3.923 1.00 52.25 H new ATOM 30 N ALA A 3 -2.575 1.777 -3.275 1.00 21.20 N ATOM 31 CA ALA A 3 -3.884 1.139 -3.211 1.00 20.11 C ATOM 32 C ALA A 3 -4.271 0.542 -4.560 1.00 4.30 C ATOM 33 O ALA A 3 -3.721 0.917 -5.596 1.00 51.24 O ATOM 34 CB ALA A 3 -4.936 2.138 -2.752 1.00 70.14 C ATOM 0 H ALA A 3 -2.579 2.772 -3.050 1.00 21.20 H new ATOM 0 HA ALA A 3 -3.830 0.327 -2.486 1.00 20.11 H new ATOM 0 HB1 ALA A 3 -5.909 1.648 -2.709 1.00 70.14 H new ATOM 0 HB2 ALA A 3 -4.674 2.513 -1.763 1.00 70.14 H new ATOM 0 HB3 ALA A 3 -4.980 2.969 -3.455 1.00 70.14 H new ATOM 40 N HIS A 4 -5.219 -0.389 -4.540 1.00 40.02 N ATOM 41 CA HIS A 4 -5.679 -1.038 -5.763 1.00 1.21 C ATOM 42 C HIS A 4 -6.042 -0.003 -6.824 1.00 11.15 C ATOM 43 O HIS A 4 -6.917 0.837 -6.612 1.00 0.15 O ATOM 44 CB HIS A 4 -6.886 -1.929 -5.469 1.00 62.32 C ATOM 45 CG HIS A 4 -6.541 -3.381 -5.339 1.00 43.04 C ATOM 46 ND1 HIS A 4 -5.861 -3.899 -4.257 1.00 71.13 N ATOM 47 CD2 HIS A 4 -6.787 -4.427 -6.163 1.00 1.50 C ATOM 48 CE1 HIS A 4 -5.703 -5.200 -4.422 1.00 25.33 C ATOM 49 NE2 HIS A 4 -6.256 -5.546 -5.570 1.00 42.42 N ATOM 0 H HIS A 4 -5.684 -0.711 -3.691 1.00 40.02 H new ATOM 0 HA HIS A 4 -4.866 -1.655 -6.146 1.00 1.21 H new ATOM 0 HB2 HIS A 4 -7.360 -1.593 -4.547 1.00 62.32 H new ATOM 0 HB3 HIS A 4 -7.619 -1.808 -6.266 1.00 62.32 H new ATOM 0 HD2 HIS A 4 -7.304 -4.388 -7.110 1.00 1.50 H new ATOM 0 HE1 HIS A 4 -5.206 -5.868 -3.734 1.00 25.33 H new ATOM 0 HE2 HIS A 4 -6.284 -6.491 -5.954 1.00 42.42 H new ATOM 57 N TYR A 5 -5.364 -0.069 -7.964 1.00 74.10 N ATOM 58 CA TYR A 5 -5.613 0.864 -9.056 1.00 54.13 C ATOM 59 C TYR A 5 -5.338 2.300 -8.620 1.00 20.32 C ATOM 60 O TYR A 5 -6.024 3.231 -9.039 1.00 60.24 O ATOM 61 CB TYR A 5 -7.057 0.736 -9.545 1.00 71.13 C ATOM 62 CG TYR A 5 -7.557 -0.690 -9.590 1.00 21.41 C ATOM 63 CD1 TYR A 5 -6.747 -1.717 -10.060 1.00 42.45 C ATOM 64 CD2 TYR A 5 -8.839 -1.012 -9.163 1.00 12.24 C ATOM 65 CE1 TYR A 5 -7.199 -3.021 -10.104 1.00 33.12 C ATOM 66 CE2 TYR A 5 -9.300 -2.314 -9.201 1.00 4.41 C ATOM 67 CZ TYR A 5 -8.476 -3.315 -9.672 1.00 51.35 C ATOM 68 OH TYR A 5 -8.932 -4.613 -9.714 1.00 5.44 O ATOM 0 H TYR A 5 -4.638 -0.759 -8.156 1.00 74.10 H new ATOM 0 HA TYR A 5 -4.936 0.616 -9.873 1.00 54.13 H new ATOM 0 HB2 TYR A 5 -7.706 1.319 -8.892 1.00 71.13 H new ATOM 0 HB3 TYR A 5 -7.134 1.171 -10.542 1.00 71.13 H new ATOM 0 HD1 TYR A 5 -5.746 -1.491 -10.397 1.00 42.45 H new ATOM 0 HD2 TYR A 5 -9.487 -0.231 -8.795 1.00 12.24 H new ATOM 0 HE1 TYR A 5 -6.557 -3.806 -10.474 1.00 33.12 H new ATOM 0 HE2 TYR A 5 -10.299 -2.547 -8.864 1.00 4.41 H new ATOM 0 HH TYR A 5 -9.850 -4.648 -9.373 1.00 5.44 H new ATOM 78 N GLY A 6 -4.327 2.471 -7.774 1.00 23.54 N ATOM 79 CA GLY A 6 -3.977 3.795 -7.294 1.00 25.43 C ATOM 80 C GLY A 6 -2.833 4.411 -8.075 1.00 54.13 C ATOM 81 O GLY A 6 -2.150 3.725 -8.835 1.00 45.24 O ATOM 0 H GLY A 6 -3.744 1.716 -7.412 1.00 23.54 H new ATOM 0 HA2 GLY A 6 -4.850 4.445 -7.361 1.00 25.43 H new ATOM 0 HA3 GLY A 6 -3.703 3.736 -6.241 1.00 25.43 H new ATOM 85 N LYS A 7 -2.625 5.710 -7.891 1.00 15.43 N ATOM 86 CA LYS A 7 -1.558 6.421 -8.584 1.00 62.03 C ATOM 87 C LYS A 7 -0.191 5.998 -8.057 1.00 65.30 C ATOM 88 O LYS A 7 -0.057 5.596 -6.901 1.00 2.44 O ATOM 89 CB LYS A 7 -1.733 7.932 -8.421 1.00 54.44 C ATOM 90 CG LYS A 7 -1.730 8.691 -9.738 1.00 30.45 C ATOM 91 CD LYS A 7 -0.414 9.417 -9.959 1.00 61.23 C ATOM 92 CE LYS A 7 -0.215 10.532 -8.944 1.00 65.30 C ATOM 93 NZ LYS A 7 0.756 11.553 -9.425 1.00 43.23 N ATOM 0 H LYS A 7 -3.183 6.293 -7.266 1.00 15.43 H new ATOM 0 HA LYS A 7 -1.615 6.167 -9.642 1.00 62.03 H new ATOM 0 HB2 LYS A 7 -2.671 8.127 -7.901 1.00 54.44 H new ATOM 0 HB3 LYS A 7 -0.933 8.316 -7.788 1.00 54.44 H new ATOM 0 HG2 LYS A 7 -1.906 7.997 -10.560 1.00 30.45 H new ATOM 0 HG3 LYS A 7 -2.549 9.410 -9.747 1.00 30.45 H new ATOM 0 HD2 LYS A 7 0.410 8.708 -9.888 1.00 61.23 H new ATOM 0 HD3 LYS A 7 -0.391 9.832 -10.966 1.00 61.23 H new ATOM 0 HE2 LYS A 7 -1.172 11.010 -8.738 1.00 65.30 H new ATOM 0 HE3 LYS A 7 0.139 10.109 -8.004 1.00 65.30 H new ATOM 0 HZ1 LYS A 7 0.714 12.390 -8.809 1.00 43.23 H new ATOM 0 HZ2 LYS A 7 1.717 11.155 -9.404 1.00 43.23 H new ATOM 0 HZ3 LYS A 7 0.516 11.828 -10.399 1.00 43.23 H new ATOM 107 N CYS A 8 0.823 6.091 -8.911 1.00 71.05 N ATOM 108 CA CYS A 8 2.180 5.719 -8.532 1.00 64.10 C ATOM 109 C CYS A 8 3.120 6.918 -8.628 1.00 70.42 C ATOM 110 O CYS A 8 2.921 7.811 -9.452 1.00 63.41 O ATOM 111 CB CYS A 8 2.689 4.585 -9.425 1.00 3.25 C ATOM 112 SG CYS A 8 3.179 3.085 -8.514 1.00 41.14 S ATOM 0 H CYS A 8 0.730 6.421 -9.871 1.00 71.05 H new ATOM 0 HA CYS A 8 2.160 5.377 -7.497 1.00 64.10 H new ATOM 0 HB2 CYS A 8 1.911 4.324 -10.142 1.00 3.25 H new ATOM 0 HB3 CYS A 8 3.543 4.944 -9.999 1.00 3.25 H new ATOM 117 N ASP A 9 4.143 6.929 -7.781 1.00 41.51 N ATOM 118 CA ASP A 9 5.115 8.017 -7.771 1.00 34.02 C ATOM 119 C ASP A 9 6.017 7.951 -8.999 1.00 51.21 C ATOM 120 O ASP A 9 6.430 8.979 -9.534 1.00 42.01 O ATOM 121 CB ASP A 9 5.960 7.962 -6.498 1.00 25.33 C ATOM 122 CG ASP A 9 5.351 8.760 -5.362 1.00 52.44 C ATOM 123 OD1 ASP A 9 4.859 9.879 -5.621 1.00 5.43 O ATOM 124 OD2 ASP A 9 5.364 8.266 -4.216 1.00 3.31 O ATOM 0 H ASP A 9 4.321 6.198 -7.093 1.00 41.51 H new ATOM 0 HA ASP A 9 4.569 8.960 -7.795 1.00 34.02 H new ATOM 0 HB2 ASP A 9 6.076 6.924 -6.187 1.00 25.33 H new ATOM 0 HB3 ASP A 9 6.958 8.344 -6.712 1.00 25.33 H new ATOM 129 N GLY A 10 6.320 6.734 -9.440 1.00 73.04 N ATOM 130 CA GLY A 10 7.172 6.557 -10.601 1.00 61.45 C ATOM 131 C GLY A 10 8.457 5.823 -10.271 1.00 33.20 C ATOM 132 O GLY A 10 8.648 4.678 -10.681 1.00 61.32 O ATOM 0 H GLY A 10 5.991 5.868 -9.014 1.00 73.04 H new ATOM 0 HA2 GLY A 10 6.628 6.004 -11.366 1.00 61.45 H new ATOM 0 HA3 GLY A 10 7.413 7.533 -11.023 1.00 61.45 H new ATOM 136 N ILE A 11 9.339 6.483 -9.529 1.00 43.32 N ATOM 137 CA ILE A 11 10.612 5.886 -9.145 1.00 3.21 C ATOM 138 C ILE A 11 10.400 4.610 -8.339 1.00 35.44 C ATOM 139 O ILE A 11 11.254 3.723 -8.323 1.00 44.45 O ATOM 140 CB ILE A 11 11.467 6.866 -8.319 1.00 32.53 C ATOM 141 CG1 ILE A 11 12.928 6.806 -8.768 1.00 62.21 C ATOM 142 CG2 ILE A 11 11.350 6.549 -6.835 1.00 72.12 C ATOM 143 CD1 ILE A 11 13.526 5.418 -8.697 1.00 10.10 C ATOM 0 H ILE A 11 9.196 7.431 -9.182 1.00 43.32 H new ATOM 0 HA ILE A 11 11.139 5.646 -10.068 1.00 3.21 H new ATOM 0 HB ILE A 11 11.097 7.878 -8.485 1.00 32.53 H new ATOM 0 HG12 ILE A 11 13.000 7.172 -9.792 1.00 62.21 H new ATOM 0 HG13 ILE A 11 13.518 7.479 -8.147 1.00 62.21 H new ATOM 0 HG21 ILE A 11 11.959 7.250 -6.264 1.00 72.12 H new ATOM 0 HG22 ILE A 11 10.309 6.638 -6.525 1.00 72.12 H new ATOM 0 HG23 ILE A 11 11.698 5.532 -6.652 1.00 72.12 H new ATOM 0 HD11 ILE A 11 14.563 5.451 -9.030 1.00 10.10 H new ATOM 0 HD12 ILE A 11 13.486 5.057 -7.669 1.00 10.10 H new ATOM 0 HD13 ILE A 11 12.960 4.745 -9.340 1.00 10.10 H new ATOM 155 N ILE A 12 9.254 4.522 -7.671 1.00 60.00 N ATOM 156 CA ILE A 12 8.928 3.352 -6.865 1.00 13.31 C ATOM 157 C ILE A 12 8.059 2.372 -7.646 1.00 24.55 C ATOM 158 O ILE A 12 6.842 2.529 -7.721 1.00 14.12 O ATOM 159 CB ILE A 12 8.197 3.748 -5.568 1.00 51.23 C ATOM 160 CG1 ILE A 12 9.040 4.740 -4.764 1.00 63.50 C ATOM 161 CG2 ILE A 12 7.886 2.512 -4.737 1.00 51.42 C ATOM 162 CD1 ILE A 12 8.384 6.091 -4.592 1.00 54.32 C ATOM 0 H ILE A 12 8.536 5.247 -7.672 1.00 60.00 H new ATOM 0 HA ILE A 12 9.872 2.872 -6.608 1.00 13.31 H new ATOM 0 HB ILE A 12 7.256 4.231 -5.831 1.00 51.23 H new ATOM 0 HG12 ILE A 12 9.244 4.317 -3.781 1.00 63.50 H new ATOM 0 HG13 ILE A 12 10.001 4.873 -5.260 1.00 63.50 H new ATOM 0 HG21 ILE A 12 7.370 2.808 -3.824 1.00 51.42 H new ATOM 0 HG22 ILE A 12 7.250 1.838 -5.311 1.00 51.42 H new ATOM 0 HG23 ILE A 12 8.815 2.003 -4.480 1.00 51.42 H new ATOM 0 HD11 ILE A 12 9.038 6.742 -4.013 1.00 54.32 H new ATOM 0 HD12 ILE A 12 8.204 6.535 -5.571 1.00 54.32 H new ATOM 0 HD13 ILE A 12 7.436 5.971 -4.068 1.00 54.32 H new ATOM 174 N ASN A 13 8.695 1.357 -8.224 1.00 11.52 N ATOM 175 CA ASN A 13 7.980 0.349 -8.998 1.00 41.31 C ATOM 176 C ASN A 13 7.523 -0.800 -8.104 1.00 55.55 C ATOM 177 O ASN A 13 7.063 -1.832 -8.592 1.00 12.13 O ATOM 178 CB ASN A 13 8.870 -0.187 -10.121 1.00 40.23 C ATOM 179 CG ASN A 13 9.204 0.875 -11.151 1.00 54.13 C ATOM 180 OD1 ASN A 13 8.695 0.850 -12.272 1.00 64.44 O ATOM 181 ND2 ASN A 13 10.062 1.816 -10.775 1.00 20.44 N ATOM 0 H ASN A 13 9.703 1.211 -8.171 1.00 11.52 H new ATOM 0 HA ASN A 13 7.099 0.819 -9.434 1.00 41.31 H new ATOM 0 HB2 ASN A 13 9.793 -0.578 -9.694 1.00 40.23 H new ATOM 0 HB3 ASN A 13 8.368 -1.021 -10.612 1.00 40.23 H new ATOM 0 HD21 ASN A 13 10.323 2.557 -11.425 1.00 20.44 H new ATOM 0 HD22 ASN A 13 10.460 1.798 -9.836 1.00 20.44 H new ATOM 188 N GLN A 14 7.652 -0.611 -6.795 1.00 73.11 N ATOM 189 CA GLN A 14 7.251 -1.632 -5.834 1.00 5.21 C ATOM 190 C GLN A 14 5.743 -1.608 -5.611 1.00 31.01 C ATOM 191 O GLN A 14 5.269 -1.222 -4.542 1.00 54.32 O ATOM 192 CB GLN A 14 7.979 -1.424 -4.504 1.00 53.54 C ATOM 193 CG GLN A 14 9.400 -1.963 -4.497 1.00 72.32 C ATOM 194 CD GLN A 14 10.417 -0.935 -4.952 1.00 71.40 C ATOM 195 OE1 GLN A 14 10.867 -0.101 -4.167 1.00 1.34 O ATOM 196 NE2 GLN A 14 10.785 -0.990 -6.227 1.00 23.44 N ATOM 0 H GLN A 14 8.030 0.238 -6.376 1.00 73.11 H new ATOM 0 HA GLN A 14 7.524 -2.606 -6.241 1.00 5.21 H new ATOM 0 HB2 GLN A 14 8.002 -0.359 -4.275 1.00 53.54 H new ATOM 0 HB3 GLN A 14 7.412 -1.908 -3.709 1.00 53.54 H new ATOM 0 HG2 GLN A 14 9.653 -2.297 -3.491 1.00 72.32 H new ATOM 0 HG3 GLN A 14 9.456 -2.836 -5.147 1.00 72.32 H new ATOM 0 HE21 GLN A 14 10.386 -1.699 -6.843 1.00 23.44 H new ATOM 0 HE22 GLN A 14 11.467 -0.324 -6.590 1.00 23.44 H new ATOM 205 N CYS A 15 4.993 -2.023 -6.626 1.00 41.05 N ATOM 206 CA CYS A 15 3.538 -2.049 -6.543 1.00 11.12 C ATOM 207 C CYS A 15 3.033 -3.466 -6.287 1.00 11.11 C ATOM 208 O CYS A 15 3.031 -4.308 -7.185 1.00 62.12 O ATOM 209 CB CYS A 15 2.922 -1.501 -7.832 1.00 22.31 C ATOM 210 SG CYS A 15 1.125 -1.221 -7.737 1.00 33.02 S ATOM 0 H CYS A 15 5.370 -2.346 -7.517 1.00 41.05 H new ATOM 0 HA CYS A 15 3.236 -1.418 -5.707 1.00 11.12 H new ATOM 0 HB2 CYS A 15 3.412 -0.561 -8.085 1.00 22.31 H new ATOM 0 HB3 CYS A 15 3.128 -2.197 -8.645 1.00 22.31 H new ATOM 215 N CYS A 16 2.605 -3.722 -5.055 1.00 54.03 N ATOM 216 CA CYS A 16 2.097 -5.036 -4.679 1.00 41.14 C ATOM 217 C CYS A 16 0.977 -5.476 -5.618 1.00 42.52 C ATOM 218 O CYS A 16 1.117 -6.454 -6.353 1.00 11.25 O ATOM 219 CB CYS A 16 1.589 -5.016 -3.236 1.00 42.13 C ATOM 220 SG CYS A 16 2.801 -4.388 -2.030 1.00 43.42 S ATOM 0 H CYS A 16 2.600 -3.036 -4.300 1.00 54.03 H new ATOM 0 HA CYS A 16 2.916 -5.751 -4.759 1.00 41.14 H new ATOM 0 HB2 CYS A 16 0.691 -4.400 -3.187 1.00 42.13 H new ATOM 0 HB3 CYS A 16 1.298 -6.027 -2.950 1.00 42.13 H new ATOM 225 N ASP A 17 -0.132 -4.746 -5.589 1.00 14.15 N ATOM 226 CA ASP A 17 -1.276 -5.059 -6.437 1.00 52.14 C ATOM 227 C ASP A 17 -1.754 -3.818 -7.185 1.00 45.04 C ATOM 228 O ASP A 17 -1.440 -2.685 -6.821 1.00 44.52 O ATOM 229 CB ASP A 17 -2.418 -5.635 -5.599 1.00 13.12 C ATOM 230 CG ASP A 17 -2.590 -7.127 -5.802 1.00 21.42 C ATOM 231 OD1 ASP A 17 -1.572 -7.819 -6.015 1.00 5.42 O ATOM 232 OD2 ASP A 17 -3.742 -7.605 -5.747 1.00 14.42 O ATOM 0 H ASP A 17 -0.263 -3.933 -4.987 1.00 14.15 H new ATOM 0 HA ASP A 17 -0.961 -5.804 -7.168 1.00 52.14 H new ATOM 0 HB2 ASP A 17 -2.228 -5.434 -4.545 1.00 13.12 H new ATOM 0 HB3 ASP A 17 -3.347 -5.127 -5.858 1.00 13.12 H new ATOM 237 N PRO A 18 -2.530 -4.035 -8.257 1.00 42.14 N ATOM 238 CA PRO A 18 -2.910 -5.380 -8.701 1.00 5.42 C ATOM 239 C PRO A 18 -1.729 -6.155 -9.276 1.00 74.13 C ATOM 240 O PRO A 18 -1.484 -7.301 -8.899 1.00 14.12 O ATOM 241 CB PRO A 18 -3.955 -5.113 -9.787 1.00 21.13 C ATOM 242 CG PRO A 18 -3.632 -3.751 -10.297 1.00 34.12 C ATOM 243 CD PRO A 18 -3.096 -2.984 -9.120 1.00 32.23 C ATOM 0 HA PRO A 18 -3.278 -5.993 -7.878 1.00 5.42 H new ATOM 0 HB2 PRO A 18 -3.899 -5.857 -10.582 1.00 21.13 H new ATOM 0 HB3 PRO A 18 -4.966 -5.155 -9.382 1.00 21.13 H new ATOM 0 HG2 PRO A 18 -2.896 -3.799 -11.099 1.00 34.12 H new ATOM 0 HG3 PRO A 18 -4.519 -3.267 -10.707 1.00 34.12 H new ATOM 0 HD2 PRO A 18 -2.338 -2.261 -9.423 1.00 32.23 H new ATOM 0 HD3 PRO A 18 -3.883 -2.427 -8.611 1.00 32.23 H new ATOM 251 N TRP A 19 -1.002 -5.523 -10.190 1.00 60.43 N ATOM 252 CA TRP A 19 0.153 -6.155 -10.817 1.00 65.14 C ATOM 253 C TRP A 19 1.384 -5.261 -10.716 1.00 42.25 C ATOM 254 O TRP A 19 2.130 -5.323 -9.738 1.00 44.34 O ATOM 255 CB TRP A 19 -0.145 -6.469 -12.284 1.00 61.43 C ATOM 256 CG TRP A 19 -1.192 -7.527 -12.464 1.00 50.41 C ATOM 257 CD1 TRP A 19 -2.525 -7.330 -12.688 1.00 21.32 C ATOM 258 CD2 TRP A 19 -0.993 -8.944 -12.433 1.00 62.03 C ATOM 259 NE1 TRP A 19 -3.166 -8.540 -12.798 1.00 33.51 N ATOM 260 CE2 TRP A 19 -2.248 -9.546 -12.646 1.00 55.15 C ATOM 261 CE3 TRP A 19 0.124 -9.763 -12.249 1.00 20.43 C ATOM 262 CZ2 TRP A 19 -2.415 -10.928 -12.678 1.00 54.22 C ATOM 263 CZ3 TRP A 19 -0.043 -11.135 -12.280 1.00 54.31 C ATOM 264 CH2 TRP A 19 -1.305 -11.706 -12.494 1.00 41.12 C ATOM 0 H TRP A 19 -1.191 -4.574 -10.513 1.00 60.43 H new ATOM 0 HA TRP A 19 0.358 -7.086 -10.288 1.00 65.14 H new ATOM 0 HB2 TRP A 19 -0.470 -5.557 -12.785 1.00 61.43 H new ATOM 0 HB3 TRP A 19 0.774 -6.791 -12.773 1.00 61.43 H new ATOM 0 HD1 TRP A 19 -3.004 -6.365 -12.767 1.00 21.32 H new ATOM 0 HE1 TRP A 19 -4.164 -8.669 -12.966 1.00 33.51 H new ATOM 0 HE3 TRP A 19 1.101 -9.332 -12.085 1.00 20.43 H new ATOM 0 HZ2 TRP A 19 -3.387 -11.370 -12.842 1.00 54.22 H new ATOM 0 HZ3 TRP A 19 0.813 -11.778 -12.137 1.00 54.31 H new ATOM 0 HH2 TRP A 19 -1.403 -12.781 -12.514 1.00 41.12 H new ATOM 275 N LEU A 20 1.591 -4.430 -11.732 1.00 43.01 N ATOM 276 CA LEU A 20 2.733 -3.522 -11.757 1.00 52.12 C ATOM 277 C LEU A 20 2.290 -2.100 -12.087 1.00 2.11 C ATOM 278 O LEU A 20 1.209 -1.886 -12.637 1.00 24.31 O ATOM 279 CB LEU A 20 3.765 -3.997 -12.781 1.00 23.11 C ATOM 280 CG LEU A 20 3.205 -4.614 -14.063 1.00 13.21 C ATOM 281 CD1 LEU A 20 2.359 -3.600 -14.817 1.00 54.03 C ATOM 282 CD2 LEU A 20 4.333 -5.131 -14.944 1.00 11.52 C ATOM 0 H LEU A 20 0.983 -4.366 -12.549 1.00 43.01 H new ATOM 0 HA LEU A 20 3.187 -3.521 -10.766 1.00 52.12 H new ATOM 0 HB2 LEU A 20 4.393 -3.149 -13.054 1.00 23.11 H new ATOM 0 HB3 LEU A 20 4.412 -4.731 -12.301 1.00 23.11 H new ATOM 0 HG LEU A 20 2.569 -5.457 -13.791 1.00 13.21 H new ATOM 0 HD11 LEU A 20 1.969 -4.056 -15.727 1.00 54.03 H new ATOM 0 HD12 LEU A 20 1.529 -3.278 -14.187 1.00 54.03 H new ATOM 0 HD13 LEU A 20 2.972 -2.737 -15.078 1.00 54.03 H new ATOM 0 HD21 LEU A 20 3.915 -5.567 -15.852 1.00 11.52 H new ATOM 0 HD22 LEU A 20 4.995 -4.307 -15.209 1.00 11.52 H new ATOM 0 HD23 LEU A 20 4.898 -5.891 -14.404 1.00 11.52 H new ATOM 294 N CYS A 21 3.133 -1.130 -11.749 1.00 64.02 N ATOM 295 CA CYS A 21 2.831 0.272 -12.010 1.00 43.14 C ATOM 296 C CYS A 21 3.314 0.683 -13.398 1.00 40.14 C ATOM 297 O CYS A 21 4.487 0.517 -13.735 1.00 50.21 O ATOM 298 CB CYS A 21 3.480 1.162 -10.948 1.00 64.24 C ATOM 299 SG CYS A 21 2.373 1.604 -9.571 1.00 42.21 S ATOM 0 H CYS A 21 4.031 -1.290 -11.293 1.00 64.02 H new ATOM 0 HA CYS A 21 1.749 0.398 -11.968 1.00 43.14 H new ATOM 0 HB2 CYS A 21 4.355 0.651 -10.547 1.00 64.24 H new ATOM 0 HB3 CYS A 21 3.835 2.077 -11.423 1.00 64.24 H new ATOM 304 N THR A 22 2.401 1.221 -14.201 1.00 41.13 N ATOM 305 CA THR A 22 2.732 1.655 -15.553 1.00 2.35 C ATOM 306 C THR A 22 1.889 2.856 -15.966 1.00 70.14 C ATOM 307 O THR A 22 0.681 2.905 -15.736 1.00 15.30 O ATOM 308 CB THR A 22 2.525 0.521 -16.574 1.00 25.34 C ATOM 309 OG1 THR A 22 3.364 -0.593 -16.245 1.00 51.32 O ATOM 310 CG2 THR A 22 2.837 0.998 -17.984 1.00 5.32 C ATOM 0 H THR A 22 1.426 1.367 -13.938 1.00 41.13 H new ATOM 0 HA THR A 22 3.784 1.938 -15.545 1.00 2.35 H new ATOM 0 HB THR A 22 1.480 0.213 -16.535 1.00 25.34 H new ATOM 0 HG1 THR A 22 3.226 -1.311 -16.898 1.00 51.32 H new ATOM 0 HG21 THR A 22 2.684 0.180 -18.687 1.00 5.32 H new ATOM 0 HG22 THR A 22 2.178 1.827 -18.242 1.00 5.32 H new ATOM 0 HG23 THR A 22 3.874 1.330 -18.035 1.00 5.32 H new ATOM 318 N PRO A 23 2.538 3.848 -16.593 1.00 43.21 N ATOM 319 CA PRO A 23 3.977 3.801 -16.872 1.00 74.22 C ATOM 320 C PRO A 23 4.817 3.919 -15.605 1.00 62.25 C ATOM 321 O PRO A 23 4.319 4.253 -14.530 1.00 63.21 O ATOM 322 CB PRO A 23 4.202 5.013 -17.779 1.00 2.54 C ATOM 323 CG PRO A 23 3.099 5.953 -17.435 1.00 54.54 C ATOM 324 CD PRO A 23 1.918 5.093 -17.077 1.00 4.31 C ATOM 0 HA PRO A 23 4.275 2.854 -17.322 1.00 74.22 H new ATOM 0 HB2 PRO A 23 5.178 5.465 -17.601 1.00 2.54 H new ATOM 0 HB3 PRO A 23 4.169 4.732 -18.832 1.00 2.54 H new ATOM 0 HG2 PRO A 23 3.380 6.596 -16.601 1.00 54.54 H new ATOM 0 HG3 PRO A 23 2.866 6.606 -18.276 1.00 54.54 H new ATOM 0 HD2 PRO A 23 1.299 5.559 -16.310 1.00 4.31 H new ATOM 0 HD3 PRO A 23 1.275 4.913 -17.939 1.00 4.31 H new ATOM 332 N PRO A 24 6.123 3.639 -15.733 1.00 12.25 N ATOM 333 CA PRO A 24 7.060 3.708 -14.608 1.00 3.34 C ATOM 334 C PRO A 24 7.311 5.141 -14.149 1.00 63.14 C ATOM 335 O PRO A 24 7.951 5.371 -13.123 1.00 24.21 O ATOM 336 CB PRO A 24 8.343 3.096 -15.177 1.00 12.44 C ATOM 337 CG PRO A 24 8.248 3.317 -16.647 1.00 33.31 C ATOM 338 CD PRO A 24 6.785 3.235 -16.984 1.00 74.32 C ATOM 0 HA PRO A 24 6.679 3.191 -13.728 1.00 3.34 H new ATOM 0 HB2 PRO A 24 9.229 3.576 -14.761 1.00 12.44 H new ATOM 0 HB3 PRO A 24 8.414 2.034 -14.940 1.00 12.44 H new ATOM 0 HG2 PRO A 24 8.658 4.288 -16.923 1.00 33.31 H new ATOM 0 HG3 PRO A 24 8.817 2.564 -17.192 1.00 33.31 H new ATOM 0 HD2 PRO A 24 6.525 3.899 -17.809 1.00 74.32 H new ATOM 0 HD3 PRO A 24 6.498 2.227 -17.283 1.00 74.32 H new ATOM 346 N ILE A 25 6.803 6.100 -14.916 1.00 64.10 N ATOM 347 CA ILE A 25 6.972 7.510 -14.587 1.00 32.11 C ATOM 348 C ILE A 25 5.628 8.173 -14.305 1.00 31.23 C ATOM 349 O ILE A 25 5.035 8.797 -15.185 1.00 43.13 O ATOM 350 CB ILE A 25 7.679 8.272 -15.723 1.00 3.54 C ATOM 351 CG1 ILE A 25 7.051 7.919 -17.072 1.00 64.33 C ATOM 352 CG2 ILE A 25 9.168 7.957 -15.726 1.00 34.14 C ATOM 353 CD1 ILE A 25 7.104 9.048 -18.078 1.00 31.34 C ATOM 0 H ILE A 25 6.271 5.926 -15.769 1.00 64.10 H new ATOM 0 HA ILE A 25 7.591 7.553 -13.691 1.00 32.11 H new ATOM 0 HB ILE A 25 7.554 9.342 -15.555 1.00 3.54 H new ATOM 0 HG12 ILE A 25 7.563 7.050 -17.486 1.00 64.33 H new ATOM 0 HG13 ILE A 25 6.011 7.631 -16.915 1.00 64.33 H new ATOM 0 HG21 ILE A 25 9.654 8.503 -16.535 1.00 34.14 H new ATOM 0 HG22 ILE A 25 9.605 8.255 -14.773 1.00 34.14 H new ATOM 0 HG23 ILE A 25 9.313 6.887 -15.873 1.00 34.14 H new ATOM 0 HD11 ILE A 25 6.641 8.726 -19.011 1.00 31.34 H new ATOM 0 HD12 ILE A 25 6.567 9.911 -17.685 1.00 31.34 H new ATOM 0 HD13 ILE A 25 8.143 9.321 -18.264 1.00 31.34 H new ATOM 365 N ILE A 26 5.154 8.034 -13.071 1.00 54.42 N ATOM 366 CA ILE A 26 3.881 8.623 -12.672 1.00 70.42 C ATOM 367 C ILE A 26 2.731 8.058 -13.500 1.00 1.42 C ATOM 368 O ILE A 26 2.539 8.438 -14.654 1.00 73.42 O ATOM 369 CB ILE A 26 3.899 10.156 -12.817 1.00 62.35 C ATOM 370 CG1 ILE A 26 5.027 10.756 -11.975 1.00 54.32 C ATOM 371 CG2 ILE A 26 2.556 10.742 -12.410 1.00 11.32 C ATOM 372 CD1 ILE A 26 6.355 10.812 -12.696 1.00 24.31 C ATOM 0 H ILE A 26 5.632 7.519 -12.331 1.00 54.42 H new ATOM 0 HA ILE A 26 3.730 8.368 -11.623 1.00 70.42 H new ATOM 0 HB ILE A 26 4.080 10.406 -13.862 1.00 62.35 H new ATOM 0 HG12 ILE A 26 4.745 11.764 -11.670 1.00 54.32 H new ATOM 0 HG13 ILE A 26 5.142 10.168 -11.064 1.00 54.32 H new ATOM 0 HG21 ILE A 26 2.584 11.826 -12.518 1.00 11.32 H new ATOM 0 HG22 ILE A 26 1.772 10.334 -13.049 1.00 11.32 H new ATOM 0 HG23 ILE A 26 2.347 10.486 -11.371 1.00 11.32 H new ATOM 0 HD11 ILE A 26 7.107 11.248 -12.039 1.00 24.31 H new ATOM 0 HD12 ILE A 26 6.659 9.804 -12.977 1.00 24.31 H new ATOM 0 HD13 ILE A 26 6.257 11.424 -13.592 1.00 24.31 H new ATOM 384 N GLY A 27 1.967 7.150 -12.900 1.00 3.10 N ATOM 385 CA GLY A 27 0.844 6.549 -13.596 1.00 3.24 C ATOM 386 C GLY A 27 -0.090 5.810 -12.658 1.00 41.03 C ATOM 387 O GLY A 27 -0.198 6.152 -11.480 1.00 64.34 O ATOM 0 H GLY A 27 2.106 6.820 -11.945 1.00 3.10 H new ATOM 0 HA2 GLY A 27 0.288 7.326 -14.121 1.00 3.24 H new ATOM 0 HA3 GLY A 27 1.217 5.858 -14.352 1.00 3.24 H new ATOM 391 N PHE A 28 -0.769 4.795 -13.182 1.00 31.34 N ATOM 392 CA PHE A 28 -1.701 4.007 -12.384 1.00 75.40 C ATOM 393 C PHE A 28 -1.339 2.525 -12.430 1.00 52.10 C ATOM 394 O PHE A 28 -1.003 1.989 -13.486 1.00 72.23 O ATOM 395 CB PHE A 28 -3.133 4.209 -12.886 1.00 4.11 C ATOM 396 CG PHE A 28 -3.599 5.635 -12.808 1.00 33.33 C ATOM 397 CD1 PHE A 28 -3.966 6.192 -11.593 1.00 64.21 C ATOM 398 CD2 PHE A 28 -3.671 6.418 -13.949 1.00 30.45 C ATOM 399 CE1 PHE A 28 -4.396 7.503 -11.519 1.00 11.04 C ATOM 400 CE2 PHE A 28 -4.100 7.730 -13.880 1.00 74.31 C ATOM 401 CZ PHE A 28 -4.462 8.273 -12.663 1.00 54.32 C ATOM 0 H PHE A 28 -0.691 4.499 -14.155 1.00 31.34 H new ATOM 0 HA PHE A 28 -1.634 4.348 -11.351 1.00 75.40 H new ATOM 0 HB2 PHE A 28 -3.199 3.870 -13.920 1.00 4.11 H new ATOM 0 HB3 PHE A 28 -3.806 3.582 -12.301 1.00 4.11 H new ATOM 0 HD1 PHE A 28 -3.915 5.595 -10.695 1.00 64.21 H new ATOM 0 HD2 PHE A 28 -3.389 5.998 -14.903 1.00 30.45 H new ATOM 0 HE1 PHE A 28 -4.680 7.925 -10.567 1.00 11.04 H new ATOM 0 HE2 PHE A 28 -4.152 8.330 -14.777 1.00 74.31 H new ATOM 0 HZ PHE A 28 -4.796 9.298 -12.606 1.00 54.32 H new ATOM 411 N CYS A 29 -1.410 1.869 -11.277 1.00 25.14 N ATOM 412 CA CYS A 29 -1.089 0.450 -11.183 1.00 24.03 C ATOM 413 C CYS A 29 -2.237 -0.404 -11.712 1.00 53.22 C ATOM 414 O CYS A 29 -3.392 -0.222 -11.323 1.00 4.42 O ATOM 415 CB CYS A 29 -0.782 0.070 -9.733 1.00 33.23 C ATOM 416 SG CYS A 29 0.330 -1.362 -9.559 1.00 32.54 S ATOM 0 H CYS A 29 -1.687 2.298 -10.394 1.00 25.14 H new ATOM 0 HA CYS A 29 -0.207 0.261 -11.796 1.00 24.03 H new ATOM 0 HB2 CYS A 29 -0.334 0.928 -9.231 1.00 33.23 H new ATOM 0 HB3 CYS A 29 -1.719 -0.146 -9.219 1.00 33.23 H new ATOM 421 N LEU A 30 -1.913 -1.336 -12.602 1.00 10.35 N ATOM 422 CA LEU A 30 -2.917 -2.219 -13.185 1.00 0.20 C ATOM 423 C LEU A 30 -2.323 -3.590 -13.494 1.00 12.55 C ATOM 424 O LEU A 30 -1.219 -3.693 -14.027 1.00 61.11 O ATOM 425 CB LEU A 30 -3.490 -1.599 -14.461 1.00 63.50 C ATOM 426 CG LEU A 30 -4.354 -0.352 -14.272 1.00 71.44 C ATOM 427 CD1 LEU A 30 -3.528 0.907 -14.485 1.00 72.31 C ATOM 428 CD2 LEU A 30 -5.543 -0.379 -15.222 1.00 32.14 C ATOM 0 H LEU A 30 -0.963 -1.500 -12.935 1.00 10.35 H new ATOM 0 HA LEU A 30 -3.719 -2.347 -12.458 1.00 0.20 H new ATOM 0 HB2 LEU A 30 -2.661 -1.345 -15.122 1.00 63.50 H new ATOM 0 HB3 LEU A 30 -4.086 -2.355 -14.973 1.00 63.50 H new ATOM 0 HG LEU A 30 -4.731 -0.346 -13.249 1.00 71.44 H new ATOM 0 HD11 LEU A 30 -4.160 1.784 -14.346 1.00 72.31 H new ATOM 0 HD12 LEU A 30 -2.710 0.932 -13.765 1.00 72.31 H new ATOM 0 HD13 LEU A 30 -3.122 0.909 -15.496 1.00 72.31 H new ATOM 0 HD21 LEU A 30 -6.147 0.516 -15.074 1.00 32.14 H new ATOM 0 HD22 LEU A 30 -5.186 -0.409 -16.251 1.00 32.14 H new ATOM 0 HD23 LEU A 30 -6.149 -1.263 -15.022 1.00 32.14 H new TER 440 LEU A 30