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+ -141:sc= 0.561 (180deg=0.111) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0049) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= -0.756 (180deg=-0.958) USER MOD Single : A 13 ASN : amide:sc= -3.74! K(o=-3.7!,f=-1.8) USER MOD Single : A 14 GLN : amide:sc= -0.413 X(o=-0.41,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.375 0.450 -0.038 1.00 22.02 N ATOM 2 CA CYS A 1 2.011 0.730 -1.320 1.00 32.03 C ATOM 3 C CYS A 1 1.142 0.242 -2.476 1.00 2.14 C ATOM 4 O CYS A 1 1.536 -0.651 -3.227 1.00 15.40 O ATOM 5 CB CYS A 1 3.387 0.066 -1.386 1.00 24.30 C ATOM 6 SG CYS A 1 3.414 -1.652 -0.781 1.00 72.40 S ATOM 0 H1 CYS A 1 1.533 1.248 0.610 1.00 22.02 H new ATOM 0 H2 CYS A 1 0.353 0.315 -0.179 1.00 22.02 H new ATOM 0 H3 CYS A 1 1.785 -0.414 0.371 1.00 22.02 H new ATOM 0 HA CYS A 1 2.132 1.810 -1.410 1.00 32.03 H new ATOM 0 HB2 CYS A 1 3.737 0.082 -2.418 1.00 24.30 H new ATOM 0 HB3 CYS A 1 4.092 0.657 -0.801 1.00 24.30 H new ATOM 11 N ILE A 2 -0.040 0.834 -2.611 1.00 44.11 N ATOM 12 CA ILE A 2 -0.963 0.461 -3.676 1.00 22.15 C ATOM 13 C ILE A 2 -1.439 -0.978 -3.511 1.00 64.41 C ATOM 14 O ILE A 2 -0.634 -1.892 -3.327 1.00 15.52 O ATOM 15 CB ILE A 2 -0.315 0.620 -5.064 1.00 13.32 C ATOM 16 CG1 ILE A 2 0.053 2.084 -5.314 1.00 0.11 C ATOM 17 CG2 ILE A 2 -1.254 0.112 -6.148 1.00 12.04 C ATOM 18 CD1 ILE A 2 -1.147 2.990 -5.476 1.00 14.00 C ATOM 0 H ILE A 2 -0.381 1.573 -1.997 1.00 44.11 H new ATOM 0 HA ILE A 2 -1.817 1.134 -3.604 1.00 22.15 H new ATOM 0 HB ILE A 2 0.598 0.025 -5.093 1.00 13.32 H new ATOM 0 HG12 ILE A 2 0.660 2.444 -4.484 1.00 0.11 H new ATOM 0 HG13 ILE A 2 0.669 2.147 -6.211 1.00 0.11 H new ATOM 0 HG21 ILE A 2 -0.782 0.231 -7.123 1.00 12.04 H new ATOM 0 HG22 ILE A 2 -1.471 -0.942 -5.976 1.00 12.04 H new ATOM 0 HG23 ILE A 2 -2.182 0.683 -6.122 1.00 12.04 H new ATOM 0 HD11 ILE A 2 -0.810 4.012 -5.650 1.00 14.00 H new ATOM 0 HD12 ILE A 2 -1.744 2.655 -6.324 1.00 14.00 H new ATOM 0 HD13 ILE A 2 -1.753 2.957 -4.570 1.00 14.00 H new ATOM 30 N ALA A 3 -2.751 -1.174 -3.581 1.00 14.51 N ATOM 31 CA ALA A 3 -3.335 -2.502 -3.444 1.00 24.33 C ATOM 32 C ALA A 3 -3.007 -3.373 -4.652 1.00 55.22 C ATOM 33 O ALA A 3 -2.661 -2.866 -5.720 1.00 3.14 O ATOM 34 CB ALA A 3 -4.841 -2.401 -3.256 1.00 51.33 C ATOM 0 H ALA A 3 -3.431 -0.429 -3.732 1.00 14.51 H new ATOM 0 HA ALA A 3 -2.902 -2.973 -2.561 1.00 24.33 H new ATOM 0 HB1 ALA A 3 -5.263 -3.401 -3.155 1.00 51.33 H new ATOM 0 HB2 ALA A 3 -5.058 -1.823 -2.357 1.00 51.33 H new ATOM 0 HB3 ALA A 3 -5.283 -1.906 -4.121 1.00 51.33 H new ATOM 40 N HIS A 4 -3.119 -4.686 -4.478 1.00 11.14 N ATOM 41 CA HIS A 4 -2.835 -5.627 -5.555 1.00 22.32 C ATOM 42 C HIS A 4 -3.647 -5.288 -6.801 1.00 70.31 C ATOM 43 O HIS A 4 -4.878 -5.266 -6.765 1.00 5.40 O ATOM 44 CB HIS A 4 -3.141 -7.056 -5.106 1.00 23.43 C ATOM 45 CG HIS A 4 -1.983 -7.736 -4.442 1.00 60.51 C ATOM 46 ND1 HIS A 4 -1.122 -7.089 -3.582 1.00 11.35 N ATOM 47 CD2 HIS A 4 -1.547 -9.016 -4.516 1.00 0.23 C ATOM 48 CE1 HIS A 4 -0.206 -7.940 -3.156 1.00 4.42 C ATOM 49 NE2 HIS A 4 -0.441 -9.116 -3.708 1.00 33.34 N ATOM 0 H HIS A 4 -3.404 -5.122 -3.601 1.00 11.14 H new ATOM 0 HA HIS A 4 -1.776 -5.550 -5.801 1.00 22.32 H new ATOM 0 HB2 HIS A 4 -3.985 -7.039 -4.417 1.00 23.43 H new ATOM 0 HB3 HIS A 4 -3.448 -7.642 -5.972 1.00 23.43 H new ATOM 0 HD2 HIS A 4 -1.987 -9.810 -5.101 1.00 0.23 H new ATOM 0 HE1 HIS A 4 0.598 -7.712 -2.472 1.00 4.42 H new ATOM 0 HE2 HIS A 4 0.110 -9.962 -3.559 1.00 33.34 H new ATOM 57 N TYR A 5 -2.951 -5.025 -7.901 1.00 41.23 N ATOM 58 CA TYR A 5 -3.607 -4.684 -9.158 1.00 13.33 C ATOM 59 C TYR A 5 -4.537 -3.487 -8.979 1.00 71.34 C ATOM 60 O TYR A 5 -5.569 -3.385 -9.641 1.00 13.32 O ATOM 61 CB TYR A 5 -4.396 -5.882 -9.687 1.00 73.50 C ATOM 62 CG TYR A 5 -3.768 -7.216 -9.352 1.00 35.44 C ATOM 63 CD1 TYR A 5 -2.526 -7.570 -9.865 1.00 35.24 C ATOM 64 CD2 TYR A 5 -4.417 -8.123 -8.523 1.00 32.32 C ATOM 65 CE1 TYR A 5 -1.949 -8.788 -9.562 1.00 31.24 C ATOM 66 CE2 TYR A 5 -3.847 -9.343 -8.213 1.00 42.32 C ATOM 67 CZ TYR A 5 -2.613 -9.671 -8.735 1.00 41.31 C ATOM 68 OH TYR A 5 -2.042 -10.885 -8.430 1.00 60.02 O ATOM 0 H TYR A 5 -1.932 -5.041 -7.948 1.00 41.23 H new ATOM 0 HA TYR A 5 -2.836 -4.418 -9.881 1.00 13.33 H new ATOM 0 HB2 TYR A 5 -5.405 -5.852 -9.276 1.00 73.50 H new ATOM 0 HB3 TYR A 5 -4.490 -5.795 -10.770 1.00 73.50 H new ATOM 0 HD1 TYR A 5 -2.003 -6.881 -10.512 1.00 35.24 H new ATOM 0 HD2 TYR A 5 -5.384 -7.870 -8.114 1.00 32.32 H new ATOM 0 HE1 TYR A 5 -0.983 -9.048 -9.970 1.00 31.24 H new ATOM 0 HE2 TYR A 5 -4.365 -10.036 -7.566 1.00 42.32 H new ATOM 0 HH TYR A 5 -2.638 -11.387 -7.836 1.00 60.02 H new ATOM 78 N GLY A 6 -4.162 -2.583 -8.080 1.00 23.24 N ATOM 79 CA GLY A 6 -4.971 -1.405 -7.829 1.00 73.05 C ATOM 80 C GLY A 6 -4.438 -0.174 -8.535 1.00 63.34 C ATOM 81 O GLY A 6 -3.238 -0.065 -8.788 1.00 5.04 O ATOM 0 H GLY A 6 -3.311 -2.645 -7.520 1.00 23.24 H new ATOM 0 HA2 GLY A 6 -5.993 -1.594 -8.157 1.00 73.05 H new ATOM 0 HA3 GLY A 6 -5.010 -1.217 -6.756 1.00 73.05 H new ATOM 85 N LYS A 7 -5.331 0.755 -8.857 1.00 40.04 N ATOM 86 CA LYS A 7 -4.945 1.985 -9.539 1.00 62.43 C ATOM 87 C LYS A 7 -3.793 2.671 -8.812 1.00 13.50 C ATOM 88 O LYS A 7 -3.643 2.534 -7.598 1.00 2.45 O ATOM 89 CB LYS A 7 -6.140 2.935 -9.637 1.00 11.35 C ATOM 90 CG LYS A 7 -6.629 3.155 -11.058 1.00 23.31 C ATOM 91 CD LYS A 7 -6.502 4.611 -11.473 1.00 3.05 C ATOM 92 CE LYS A 7 -5.055 5.078 -11.431 1.00 1.32 C ATOM 93 NZ LYS A 7 -4.929 6.524 -11.764 1.00 52.22 N ATOM 0 H LYS A 7 -6.328 0.680 -8.657 1.00 40.04 H new ATOM 0 HA LYS A 7 -4.613 1.725 -10.544 1.00 62.43 H new ATOM 0 HB2 LYS A 7 -6.959 2.538 -9.038 1.00 11.35 H new ATOM 0 HB3 LYS A 7 -5.865 3.897 -9.204 1.00 11.35 H new ATOM 0 HG2 LYS A 7 -6.055 2.530 -11.742 1.00 23.31 H new ATOM 0 HG3 LYS A 7 -7.670 2.843 -11.138 1.00 23.31 H new ATOM 0 HD2 LYS A 7 -6.898 4.739 -12.480 1.00 3.05 H new ATOM 0 HD3 LYS A 7 -7.106 5.233 -10.812 1.00 3.05 H new ATOM 0 HE2 LYS A 7 -4.644 4.897 -10.438 1.00 1.32 H new ATOM 0 HE3 LYS A 7 -4.463 4.491 -12.133 1.00 1.32 H new ATOM 0 HZ1 LYS A 7 -3.941 6.739 -12.007 1.00 52.22 H new ATOM 0 HZ2 LYS A 7 -5.542 6.748 -12.574 1.00 52.22 H new ATOM 0 HZ3 LYS A 7 -5.216 7.095 -10.944 1.00 52.22 H new ATOM 107 N CYS A 8 -2.984 3.412 -9.562 1.00 23.14 N ATOM 108 CA CYS A 8 -1.846 4.121 -8.989 1.00 13.53 C ATOM 109 C CYS A 8 -2.005 5.630 -9.158 1.00 30.25 C ATOM 110 O CYS A 8 -2.838 6.093 -9.936 1.00 54.41 O ATOM 111 CB CYS A 8 -0.545 3.658 -9.647 1.00 32.34 C ATOM 112 SG CYS A 8 -0.400 1.850 -9.814 1.00 72.45 S ATOM 0 H CYS A 8 -3.095 3.537 -10.568 1.00 23.14 H new ATOM 0 HA CYS A 8 -1.807 3.893 -7.924 1.00 13.53 H new ATOM 0 HB2 CYS A 8 -0.469 4.111 -10.636 1.00 32.34 H new ATOM 0 HB3 CYS A 8 0.297 4.027 -9.062 1.00 32.34 H new ATOM 117 N ASP A 9 -1.200 6.389 -8.423 1.00 41.41 N ATOM 118 CA ASP A 9 -1.249 7.845 -8.492 1.00 13.32 C ATOM 119 C ASP A 9 -0.956 8.333 -9.907 1.00 72.34 C ATOM 120 O ASP A 9 -1.233 9.482 -10.249 1.00 74.40 O ATOM 121 CB ASP A 9 -0.249 8.458 -7.511 1.00 25.33 C ATOM 122 CG ASP A 9 -0.461 7.974 -6.090 1.00 11.34 C ATOM 123 OD1 ASP A 9 -0.233 6.774 -5.831 1.00 33.15 O ATOM 124 OD2 ASP A 9 -0.854 8.797 -5.236 1.00 74.43 O ATOM 0 H ASP A 9 -0.506 6.021 -7.773 1.00 41.41 H new ATOM 0 HA ASP A 9 -2.255 8.162 -8.219 1.00 13.32 H new ATOM 0 HB2 ASP A 9 0.764 8.212 -7.828 1.00 25.33 H new ATOM 0 HB3 ASP A 9 -0.337 9.544 -7.539 1.00 25.33 H new ATOM 129 N GLY A 10 -0.392 7.450 -10.727 1.00 14.40 N ATOM 130 CA GLY A 10 -0.070 7.810 -12.095 1.00 62.15 C ATOM 131 C GLY A 10 1.423 7.949 -12.322 1.00 15.42 C ATOM 132 O GLY A 10 2.101 6.975 -12.650 1.00 12.43 O ATOM 0 H GLY A 10 -0.153 6.493 -10.468 1.00 14.40 H new ATOM 0 HA2 GLY A 10 -0.468 7.052 -12.770 1.00 62.15 H new ATOM 0 HA3 GLY A 10 -0.562 8.750 -12.345 1.00 62.15 H new ATOM 136 N ILE A 11 1.935 9.163 -12.148 1.00 53.14 N ATOM 137 CA ILE A 11 3.356 9.426 -12.337 1.00 20.13 C ATOM 138 C ILE A 11 4.199 8.614 -11.360 1.00 24.15 C ATOM 139 O ILE A 11 5.403 8.444 -11.555 1.00 42.33 O ATOM 140 CB ILE A 11 3.681 10.921 -12.158 1.00 74.22 C ATOM 141 CG1 ILE A 11 3.324 11.377 -10.742 1.00 21.12 C ATOM 142 CG2 ILE A 11 2.935 11.752 -13.192 1.00 32.35 C ATOM 143 CD1 ILE A 11 4.519 11.834 -9.935 1.00 45.04 C ATOM 0 H ILE A 11 1.387 9.979 -11.877 1.00 53.14 H new ATOM 0 HA ILE A 11 3.599 9.130 -13.357 1.00 20.13 H new ATOM 0 HB ILE A 11 4.751 11.066 -12.307 1.00 74.22 H new ATOM 0 HG12 ILE A 11 2.603 12.193 -10.803 1.00 21.12 H new ATOM 0 HG13 ILE A 11 2.834 10.557 -10.218 1.00 21.12 H new ATOM 0 HG21 ILE A 11 3.175 12.806 -13.053 1.00 32.35 H new ATOM 0 HG22 ILE A 11 3.234 11.441 -14.193 1.00 32.35 H new ATOM 0 HG23 ILE A 11 1.862 11.605 -13.071 1.00 32.35 H new ATOM 0 HD11 ILE A 11 4.191 12.143 -8.942 1.00 45.04 H new ATOM 0 HD12 ILE A 11 5.231 11.014 -9.843 1.00 45.04 H new ATOM 0 HD13 ILE A 11 4.997 12.675 -10.437 1.00 45.04 H new ATOM 155 N ILE A 12 3.559 8.113 -10.309 1.00 21.15 N ATOM 156 CA ILE A 12 4.250 7.316 -9.302 1.00 71.15 C ATOM 157 C ILE A 12 4.027 5.825 -9.534 1.00 43.21 C ATOM 158 O ILE A 12 2.963 5.291 -9.226 1.00 11.22 O ATOM 159 CB ILE A 12 3.784 7.678 -7.880 1.00 11.21 C ATOM 160 CG1 ILE A 12 3.834 9.193 -7.674 1.00 1.43 C ATOM 161 CG2 ILE A 12 4.643 6.968 -6.844 1.00 42.53 C ATOM 162 CD1 ILE A 12 3.363 9.633 -6.305 1.00 62.10 C ATOM 0 H ILE A 12 2.563 8.245 -10.132 1.00 21.15 H new ATOM 0 HA ILE A 12 5.312 7.541 -9.395 1.00 71.15 H new ATOM 0 HB ILE A 12 2.753 7.347 -7.756 1.00 11.21 H new ATOM 0 HG12 ILE A 12 4.857 9.539 -7.826 1.00 1.43 H new ATOM 0 HG13 ILE A 12 3.218 9.675 -8.433 1.00 1.43 H new ATOM 0 HG21 ILE A 12 4.301 7.234 -5.844 1.00 42.53 H new ATOM 0 HG22 ILE A 12 4.561 5.890 -6.981 1.00 42.53 H new ATOM 0 HG23 ILE A 12 5.683 7.271 -6.964 1.00 42.53 H new ATOM 0 HD11 ILE A 12 3.426 10.719 -6.230 1.00 62.10 H new ATOM 0 HD12 ILE A 12 2.330 9.318 -6.157 1.00 62.10 H new ATOM 0 HD13 ILE A 12 3.993 9.180 -5.540 1.00 62.10 H new ATOM 174 N ASN A 13 5.041 5.159 -10.078 1.00 35.32 N ATOM 175 CA ASN A 13 4.956 3.728 -10.350 1.00 2.33 C ATOM 176 C ASN A 13 5.397 2.917 -9.135 1.00 61.23 C ATOM 177 O ASN A 13 5.947 1.825 -9.274 1.00 24.24 O ATOM 178 CB ASN A 13 5.820 3.366 -11.560 1.00 13.32 C ATOM 179 CG ASN A 13 5.237 3.883 -12.861 1.00 42.21 C ATOM 180 OD1 ASN A 13 5.203 3.171 -13.865 1.00 12.32 O ATOM 181 ND2 ASN A 13 4.776 5.128 -12.849 1.00 52.43 N ATOM 0 H ASN A 13 5.930 5.586 -10.339 1.00 35.32 H new ATOM 0 HA ASN A 13 3.916 3.485 -10.569 1.00 2.33 H new ATOM 0 HB2 ASN A 13 6.821 3.777 -11.425 1.00 13.32 H new ATOM 0 HB3 ASN A 13 5.925 2.283 -11.617 1.00 13.32 H new ATOM 0 HD21 ASN A 13 4.373 5.531 -13.695 1.00 52.43 H new ATOM 0 HD22 ASN A 13 4.825 5.682 -11.994 1.00 52.43 H new ATOM 188 N GLN A 14 5.150 3.459 -7.947 1.00 65.21 N ATOM 189 CA GLN A 14 5.522 2.785 -6.709 1.00 22.14 C ATOM 190 C GLN A 14 4.494 1.722 -6.337 1.00 74.24 C ATOM 191 O GLN A 14 3.759 1.868 -5.360 1.00 54.33 O ATOM 192 CB GLN A 14 5.658 3.799 -5.572 1.00 14.41 C ATOM 193 CG GLN A 14 6.590 3.347 -4.460 1.00 63.32 C ATOM 194 CD GLN A 14 8.033 3.737 -4.714 1.00 0.13 C ATOM 195 OE1 GLN A 14 8.541 4.694 -4.129 1.00 2.31 O ATOM 196 NE2 GLN A 14 8.702 2.996 -5.589 1.00 41.12 N ATOM 0 H GLN A 14 4.694 4.362 -7.816 1.00 65.21 H new ATOM 0 HA GLN A 14 6.483 2.295 -6.867 1.00 22.14 H new ATOM 0 HB2 GLN A 14 6.023 4.742 -5.979 1.00 14.41 H new ATOM 0 HB3 GLN A 14 4.672 3.994 -5.151 1.00 14.41 H new ATOM 0 HG2 GLN A 14 6.261 3.781 -3.516 1.00 63.32 H new ATOM 0 HG3 GLN A 14 6.524 2.264 -4.353 1.00 63.32 H new ATOM 0 HE21 GLN A 14 8.241 2.212 -6.051 1.00 41.12 H new ATOM 0 HE22 GLN A 14 9.677 3.211 -5.800 1.00 41.12 H new ATOM 205 N CYS A 15 4.446 0.651 -7.124 1.00 2.55 N ATOM 206 CA CYS A 15 3.507 -0.437 -6.879 1.00 3.41 C ATOM 207 C CYS A 15 4.239 -1.692 -6.414 1.00 21.33 C ATOM 208 O CYS A 15 4.868 -2.389 -7.211 1.00 31.12 O ATOM 209 CB CYS A 15 2.705 -0.740 -8.146 1.00 30.43 C ATOM 210 SG CYS A 15 1.127 -1.597 -7.839 1.00 21.52 S ATOM 0 H CYS A 15 5.047 0.514 -7.937 1.00 2.55 H new ATOM 0 HA CYS A 15 2.823 -0.124 -6.090 1.00 3.41 H new ATOM 0 HB2 CYS A 15 2.503 0.195 -8.668 1.00 30.43 H new ATOM 0 HB3 CYS A 15 3.315 -1.351 -8.812 1.00 30.43 H new ATOM 215 N CYS A 16 4.152 -1.975 -5.118 1.00 64.13 N ATOM 216 CA CYS A 16 4.806 -3.146 -4.545 1.00 55.13 C ATOM 217 C CYS A 16 4.566 -4.380 -5.410 1.00 61.12 C ATOM 218 O CYS A 16 5.501 -4.941 -5.982 1.00 51.34 O ATOM 219 CB CYS A 16 4.294 -3.397 -3.126 1.00 31.45 C ATOM 220 SG CYS A 16 5.082 -2.356 -1.856 1.00 12.42 S ATOM 0 H CYS A 16 3.635 -1.409 -4.445 1.00 64.13 H new ATOM 0 HA CYS A 16 5.878 -2.952 -4.509 1.00 55.13 H new ATOM 0 HB2 CYS A 16 3.218 -3.226 -3.104 1.00 31.45 H new ATOM 0 HB3 CYS A 16 4.455 -4.445 -2.873 1.00 31.45 H new ATOM 225 N ASP A 17 3.308 -4.797 -5.500 1.00 61.24 N ATOM 226 CA ASP A 17 2.945 -5.964 -6.296 1.00 54.12 C ATOM 227 C ASP A 17 1.851 -5.617 -7.301 1.00 52.24 C ATOM 228 O ASP A 17 1.157 -4.607 -7.177 1.00 62.21 O ATOM 229 CB ASP A 17 2.477 -7.102 -5.388 1.00 0.03 C ATOM 230 CG ASP A 17 3.556 -8.142 -5.161 1.00 22.32 C ATOM 231 OD1 ASP A 17 4.749 -7.797 -5.290 1.00 2.25 O ATOM 232 OD2 ASP A 17 3.208 -9.302 -4.855 1.00 71.24 O ATOM 0 H ASP A 17 2.523 -4.345 -5.032 1.00 61.24 H new ATOM 0 HA ASP A 17 3.829 -6.288 -6.845 1.00 54.12 H new ATOM 0 HB2 ASP A 17 2.164 -6.692 -4.428 1.00 0.03 H new ATOM 0 HB3 ASP A 17 1.603 -7.580 -5.830 1.00 0.03 H new ATOM 237 N PRO A 18 1.692 -6.472 -8.323 1.00 3.33 N ATOM 238 CA PRO A 18 2.512 -7.676 -8.481 1.00 65.33 C ATOM 239 C PRO A 18 3.956 -7.350 -8.850 1.00 32.41 C ATOM 240 O PRO A 18 4.893 -7.866 -8.241 1.00 1.12 O ATOM 241 CB PRO A 18 1.825 -8.426 -9.625 1.00 54.31 C ATOM 242 CG PRO A 18 1.122 -7.367 -10.403 1.00 63.13 C ATOM 243 CD PRO A 18 0.701 -6.328 -9.402 1.00 15.14 C ATOM 0 HA PRO A 18 2.577 -8.249 -7.556 1.00 65.33 H new ATOM 0 HB2 PRO A 18 2.550 -8.956 -10.243 1.00 54.31 H new ATOM 0 HB3 PRO A 18 1.124 -9.170 -9.246 1.00 54.31 H new ATOM 0 HG2 PRO A 18 1.779 -6.937 -11.159 1.00 63.13 H new ATOM 0 HG3 PRO A 18 0.258 -7.776 -10.927 1.00 63.13 H new ATOM 0 HD2 PRO A 18 0.717 -5.326 -9.832 1.00 15.14 H new ATOM 0 HD3 PRO A 18 -0.313 -6.504 -9.042 1.00 15.14 H new ATOM 251 N TRP A 19 4.127 -6.493 -9.849 1.00 52.51 N ATOM 252 CA TRP A 19 5.457 -6.098 -10.298 1.00 43.11 C ATOM 253 C TRP A 19 5.571 -4.581 -10.394 1.00 45.43 C ATOM 254 O TRP A 19 5.898 -3.909 -9.415 1.00 24.34 O ATOM 255 CB TRP A 19 5.769 -6.732 -11.655 1.00 22.25 C ATOM 256 CG TRP A 19 6.115 -8.188 -11.564 1.00 54.12 C ATOM 257 CD1 TRP A 19 5.414 -9.231 -12.099 1.00 63.13 C ATOM 258 CD2 TRP A 19 7.245 -8.761 -10.897 1.00 55.31 C ATOM 259 NE1 TRP A 19 6.041 -10.418 -11.805 1.00 71.10 N ATOM 260 CE2 TRP A 19 7.166 -10.157 -11.069 1.00 43.43 C ATOM 261 CE3 TRP A 19 8.316 -8.230 -10.173 1.00 73.41 C ATOM 262 CZ2 TRP A 19 8.118 -11.026 -10.542 1.00 51.34 C ATOM 263 CZ3 TRP A 19 9.259 -9.094 -9.651 1.00 21.45 C ATOM 264 CH2 TRP A 19 9.156 -10.479 -9.838 1.00 31.23 C ATOM 0 H TRP A 19 3.362 -6.058 -10.364 1.00 52.51 H new ATOM 0 HA TRP A 19 6.181 -6.452 -9.564 1.00 43.11 H new ATOM 0 HB2 TRP A 19 4.907 -6.611 -12.312 1.00 22.25 H new ATOM 0 HB3 TRP A 19 6.599 -6.197 -12.116 1.00 22.25 H new ATOM 0 HD1 TRP A 19 4.502 -9.137 -12.669 1.00 63.13 H new ATOM 0 HE1 TRP A 19 5.720 -11.344 -12.089 1.00 71.10 H new ATOM 0 HE3 TRP A 19 8.405 -7.164 -10.024 1.00 73.41 H new ATOM 0 HZ2 TRP A 19 8.040 -12.094 -10.684 1.00 51.34 H new ATOM 0 HZ3 TRP A 19 10.090 -8.695 -9.089 1.00 21.45 H new ATOM 0 HH2 TRP A 19 9.911 -11.127 -9.418 1.00 31.23 H new ATOM 275 N LEU A 20 5.300 -4.045 -11.579 1.00 63.24 N ATOM 276 CA LEU A 20 5.372 -2.605 -11.803 1.00 65.41 C ATOM 277 C LEU A 20 4.018 -2.053 -12.235 1.00 40.12 C ATOM 278 O LEU A 20 3.138 -2.801 -12.662 1.00 50.24 O ATOM 279 CB LEU A 20 6.428 -2.286 -12.863 1.00 70.43 C ATOM 280 CG LEU A 20 6.416 -3.172 -14.110 1.00 23.12 C ATOM 281 CD1 LEU A 20 6.926 -2.401 -15.317 1.00 41.13 C ATOM 282 CD2 LEU A 20 7.252 -4.424 -13.882 1.00 55.35 C ATOM 0 H LEU A 20 5.028 -4.586 -12.400 1.00 63.24 H new ATOM 0 HA LEU A 20 5.654 -2.130 -10.864 1.00 65.41 H new ATOM 0 HB2 LEU A 20 6.298 -1.250 -13.176 1.00 70.43 H new ATOM 0 HB3 LEU A 20 7.412 -2.358 -12.400 1.00 70.43 H new ATOM 0 HG LEU A 20 5.388 -3.476 -14.307 1.00 23.12 H new ATOM 0 HD11 LEU A 20 6.910 -3.047 -16.195 1.00 41.13 H new ATOM 0 HD12 LEU A 20 6.287 -1.535 -15.492 1.00 41.13 H new ATOM 0 HD13 LEU A 20 7.947 -2.067 -15.131 1.00 41.13 H new ATOM 0 HD21 LEU A 20 7.232 -5.043 -14.779 1.00 55.35 H new ATOM 0 HD22 LEU A 20 8.280 -4.139 -13.660 1.00 55.35 H new ATOM 0 HD23 LEU A 20 6.842 -4.987 -13.044 1.00 55.35 H new ATOM 294 N CYS A 21 3.858 -0.739 -12.123 1.00 50.53 N ATOM 295 CA CYS A 21 2.612 -0.084 -12.504 1.00 30.34 C ATOM 296 C CYS A 21 2.688 0.440 -13.935 1.00 34.41 C ATOM 297 O CYS A 21 3.329 1.456 -14.204 1.00 0.05 O ATOM 298 CB CYS A 21 2.302 1.066 -11.544 1.00 33.14 C ATOM 299 SG CYS A 21 0.552 1.571 -11.530 1.00 14.42 S ATOM 0 H CYS A 21 4.576 -0.106 -11.771 1.00 50.53 H new ATOM 0 HA CYS A 21 1.811 -0.821 -12.448 1.00 30.34 H new ATOM 0 HB2 CYS A 21 2.592 0.772 -10.535 1.00 33.14 H new ATOM 0 HB3 CYS A 21 2.915 1.926 -11.814 1.00 33.14 H new ATOM 304 N THR A 22 2.027 -0.261 -14.852 1.00 24.54 N ATOM 305 CA THR A 22 2.020 0.131 -16.255 1.00 51.20 C ATOM 306 C THR A 22 0.630 -0.022 -16.861 1.00 53.24 C ATOM 307 O THR A 22 -0.045 -1.036 -16.681 1.00 4.15 O ATOM 308 CB THR A 22 3.021 -0.703 -17.077 1.00 53.31 C ATOM 309 OG1 THR A 22 4.326 -0.120 -16.997 1.00 2.21 O ATOM 310 CG2 THR A 22 2.587 -0.789 -18.532 1.00 54.55 C ATOM 0 H THR A 22 1.490 -1.103 -14.647 1.00 24.54 H new ATOM 0 HA THR A 22 2.316 1.179 -16.292 1.00 51.20 H new ATOM 0 HB THR A 22 3.048 -1.711 -16.662 1.00 53.31 H new ATOM 0 HG1 THR A 22 4.957 -0.657 -17.521 1.00 2.21 H new ATOM 0 HG21 THR A 22 3.309 -1.383 -19.093 1.00 54.55 H new ATOM 0 HG22 THR A 22 1.606 -1.260 -18.592 1.00 54.55 H new ATOM 0 HG23 THR A 22 2.535 0.214 -18.956 1.00 54.55 H new ATOM 318 N PRO A 23 0.189 1.008 -17.599 1.00 74.33 N ATOM 319 CA PRO A 23 0.982 2.220 -17.821 1.00 41.20 C ATOM 320 C PRO A 23 1.123 3.060 -16.556 1.00 40.12 C ATOM 321 O PRO A 23 0.488 2.799 -15.535 1.00 33.35 O ATOM 322 CB PRO A 23 0.180 2.980 -18.881 1.00 24.11 C ATOM 323 CG PRO A 23 -1.221 2.503 -18.710 1.00 44.01 C ATOM 324 CD PRO A 23 -1.119 1.068 -18.274 1.00 31.43 C ATOM 0 HA PRO A 23 2.003 1.989 -18.124 1.00 41.20 H new ATOM 0 HB2 PRO A 23 0.252 4.058 -18.735 1.00 24.11 H new ATOM 0 HB3 PRO A 23 0.550 2.769 -19.884 1.00 24.11 H new ATOM 0 HG2 PRO A 23 -1.749 3.100 -17.966 1.00 44.01 H new ATOM 0 HG3 PRO A 23 -1.779 2.589 -19.642 1.00 44.01 H new ATOM 0 HD2 PRO A 23 -1.931 0.794 -17.601 1.00 31.43 H new ATOM 0 HD3 PRO A 23 -1.165 0.386 -19.123 1.00 31.43 H new ATOM 332 N PRO A 24 1.975 4.094 -16.623 1.00 53.13 N ATOM 333 CA PRO A 24 2.218 4.994 -15.492 1.00 51.11 C ATOM 334 C PRO A 24 1.014 5.879 -15.186 1.00 63.21 C ATOM 335 O PRO A 24 0.175 5.534 -14.354 1.00 55.10 O ATOM 336 CB PRO A 24 3.401 5.844 -15.963 1.00 55.31 C ATOM 337 CG PRO A 24 3.319 5.816 -17.450 1.00 71.13 C ATOM 338 CD PRO A 24 2.766 4.465 -17.809 1.00 75.50 C ATOM 0 HA PRO A 24 2.410 4.446 -14.569 1.00 51.11 H new ATOM 0 HB2 PRO A 24 3.333 6.863 -15.582 1.00 55.31 H new ATOM 0 HB3 PRO A 24 4.348 5.434 -15.611 1.00 55.31 H new ATOM 0 HG2 PRO A 24 2.674 6.613 -17.820 1.00 71.13 H new ATOM 0 HG3 PRO A 24 4.301 5.967 -17.898 1.00 71.13 H new ATOM 0 HD2 PRO A 24 2.149 4.509 -18.706 1.00 75.50 H new ATOM 0 HD3 PRO A 24 3.560 3.744 -18.004 1.00 75.50 H new ATOM 346 N ILE A 25 0.937 7.019 -15.863 1.00 54.25 N ATOM 347 CA ILE A 25 -0.166 7.952 -15.664 1.00 63.13 C ATOM 348 C ILE A 25 -1.507 7.288 -15.958 1.00 0.54 C ATOM 349 O ILE A 25 -1.851 7.047 -17.115 1.00 33.31 O ATOM 350 CB ILE A 25 -0.016 9.199 -16.556 1.00 74.43 C ATOM 351 CG1 ILE A 25 1.432 9.692 -16.542 1.00 52.04 C ATOM 352 CG2 ILE A 25 -0.961 10.298 -16.093 1.00 23.34 C ATOM 353 CD1 ILE A 25 1.618 11.038 -17.207 1.00 61.25 C ATOM 0 H ILE A 25 1.625 7.319 -16.554 1.00 54.25 H new ATOM 0 HA ILE A 25 -0.136 8.258 -14.618 1.00 63.13 H new ATOM 0 HB ILE A 25 -0.278 8.929 -17.579 1.00 74.43 H new ATOM 0 HG12 ILE A 25 1.776 9.755 -15.510 1.00 52.04 H new ATOM 0 HG13 ILE A 25 2.062 8.958 -17.044 1.00 52.04 H new ATOM 0 HG21 ILE A 25 -0.843 11.172 -16.733 1.00 23.34 H new ATOM 0 HG22 ILE A 25 -1.990 9.942 -16.151 1.00 23.34 H new ATOM 0 HG23 ILE A 25 -0.728 10.568 -15.063 1.00 23.34 H new ATOM 0 HD11 ILE A 25 2.669 11.325 -17.160 1.00 61.25 H new ATOM 0 HD12 ILE A 25 1.305 10.975 -18.249 1.00 61.25 H new ATOM 0 HD13 ILE A 25 1.014 11.785 -16.691 1.00 61.25 H new ATOM 365 N ILE A 26 -2.260 6.998 -14.902 1.00 55.24 N ATOM 366 CA ILE A 26 -3.566 6.366 -15.047 1.00 64.51 C ATOM 367 C ILE A 26 -3.430 4.938 -15.567 1.00 11.33 C ATOM 368 O ILE A 26 -3.551 4.689 -16.765 1.00 63.23 O ATOM 369 CB ILE A 26 -4.475 7.163 -16.000 1.00 71.25 C ATOM 370 CG1 ILE A 26 -4.435 8.652 -15.652 1.00 13.11 C ATOM 371 CG2 ILE A 26 -5.901 6.636 -15.936 1.00 40.22 C ATOM 372 CD1 ILE A 26 -4.810 8.947 -14.216 1.00 64.12 C ATOM 0 H ILE A 26 -1.989 7.190 -13.938 1.00 55.24 H new ATOM 0 HA ILE A 26 -4.020 6.348 -14.056 1.00 64.51 H new ATOM 0 HB ILE A 26 -4.108 7.038 -17.019 1.00 71.25 H new ATOM 0 HG12 ILE A 26 -3.433 9.035 -15.843 1.00 13.11 H new ATOM 0 HG13 ILE A 26 -5.113 9.190 -16.314 1.00 13.11 H new ATOM 0 HG21 ILE A 26 -6.532 7.210 -16.615 1.00 40.22 H new ATOM 0 HG22 ILE A 26 -5.914 5.586 -16.228 1.00 40.22 H new ATOM 0 HG23 ILE A 26 -6.280 6.734 -14.919 1.00 40.22 H new ATOM 0 HD11 ILE A 26 -4.760 10.022 -14.040 1.00 64.12 H new ATOM 0 HD12 ILE A 26 -5.824 8.595 -14.025 1.00 64.12 H new ATOM 0 HD13 ILE A 26 -4.117 8.437 -13.547 1.00 64.12 H new ATOM 384 N GLY A 27 -3.180 4.003 -14.655 1.00 1.41 N ATOM 385 CA GLY A 27 -3.034 2.612 -15.040 1.00 61.20 C ATOM 386 C GLY A 27 -3.047 1.676 -13.848 1.00 32.22 C ATOM 387 O GLY A 27 -3.222 2.111 -12.709 1.00 41.25 O ATOM 0 H GLY A 27 -3.076 4.185 -13.657 1.00 1.41 H new ATOM 0 HA2 GLY A 27 -3.841 2.340 -15.720 1.00 61.20 H new ATOM 0 HA3 GLY A 27 -2.100 2.486 -15.587 1.00 61.20 H new ATOM 391 N PHE A 28 -2.864 0.386 -14.108 1.00 61.34 N ATOM 392 CA PHE A 28 -2.858 -0.615 -13.048 1.00 33.12 C ATOM 393 C PHE A 28 -1.634 -1.519 -13.159 1.00 60.05 C ATOM 394 O PHE A 28 -1.259 -1.943 -14.253 1.00 23.10 O ATOM 395 CB PHE A 28 -4.135 -1.457 -13.105 1.00 43.01 C ATOM 396 CG PHE A 28 -5.365 -0.659 -13.430 1.00 20.00 C ATOM 397 CD1 PHE A 28 -5.693 -0.372 -14.745 1.00 75.11 C ATOM 398 CD2 PHE A 28 -6.193 -0.195 -12.420 1.00 63.31 C ATOM 399 CE1 PHE A 28 -6.825 0.362 -15.048 1.00 31.44 C ATOM 400 CE2 PHE A 28 -7.326 0.538 -12.717 1.00 3.54 C ATOM 401 CZ PHE A 28 -7.642 0.818 -14.032 1.00 3.42 C ATOM 0 H PHE A 28 -2.718 0.009 -15.044 1.00 61.34 H new ATOM 0 HA PHE A 28 -2.817 -0.094 -12.092 1.00 33.12 H new ATOM 0 HB2 PHE A 28 -4.011 -2.240 -13.853 1.00 43.01 H new ATOM 0 HB3 PHE A 28 -4.277 -1.953 -12.145 1.00 43.01 H new ATOM 0 HD1 PHE A 28 -5.057 -0.726 -15.543 1.00 75.11 H new ATOM 0 HD2 PHE A 28 -5.950 -0.409 -11.390 1.00 63.31 H new ATOM 0 HE1 PHE A 28 -7.070 0.578 -16.077 1.00 31.44 H new ATOM 0 HE2 PHE A 28 -7.964 0.892 -11.921 1.00 3.54 H new ATOM 0 HZ PHE A 28 -8.526 1.392 -14.265 1.00 3.42 H new ATOM 411 N CYS A 29 -1.015 -1.810 -12.020 1.00 44.53 N ATOM 412 CA CYS A 29 0.168 -2.662 -11.988 1.00 11.41 C ATOM 413 C CYS A 29 -0.218 -4.132 -12.119 1.00 63.34 C ATOM 414 O CYS A 29 -1.076 -4.628 -11.388 1.00 63.50 O ATOM 415 CB CYS A 29 0.946 -2.441 -10.689 1.00 73.10 C ATOM 416 SG CYS A 29 -0.061 -2.614 -9.181 1.00 13.21 S ATOM 0 H CYS A 29 -1.313 -1.468 -11.106 1.00 44.53 H new ATOM 0 HA CYS A 29 0.802 -2.394 -12.833 1.00 11.41 H new ATOM 0 HB2 CYS A 29 1.770 -3.153 -10.646 1.00 73.10 H new ATOM 0 HB3 CYS A 29 1.386 -1.444 -10.707 1.00 73.10 H new ATOM 421 N LEU A 30 0.422 -4.824 -13.056 1.00 20.23 N ATOM 422 CA LEU A 30 0.147 -6.239 -13.284 1.00 2.34 C ATOM 423 C LEU A 30 1.436 -7.006 -13.558 1.00 62.54 C ATOM 424 O LEU A 30 2.396 -6.455 -14.097 1.00 22.52 O ATOM 425 CB LEU A 30 -0.820 -6.408 -14.456 1.00 55.12 C ATOM 426 CG LEU A 30 -0.297 -5.976 -15.826 1.00 41.23 C ATOM 427 CD1 LEU A 30 -1.008 -6.738 -16.934 1.00 43.30 C ATOM 428 CD2 LEU A 30 -0.468 -4.475 -16.014 1.00 30.43 C ATOM 0 H LEU A 30 1.134 -4.429 -13.670 1.00 20.23 H new ATOM 0 HA LEU A 30 -0.311 -6.645 -12.382 1.00 2.34 H new ATOM 0 HB2 LEU A 30 -1.109 -7.457 -14.514 1.00 55.12 H new ATOM 0 HB3 LEU A 30 -1.725 -5.840 -14.239 1.00 55.12 H new ATOM 0 HG LEU A 30 0.766 -6.210 -15.877 1.00 41.23 H new ATOM 0 HD11 LEU A 30 -0.622 -6.417 -17.902 1.00 43.30 H new ATOM 0 HD12 LEU A 30 -0.834 -7.807 -16.810 1.00 43.30 H new ATOM 0 HD13 LEU A 30 -2.078 -6.537 -16.885 1.00 43.30 H new ATOM 0 HD21 LEU A 30 -0.090 -4.186 -16.995 1.00 30.43 H new ATOM 0 HD22 LEU A 30 -1.525 -4.217 -15.942 1.00 30.43 H new ATOM 0 HD23 LEU A 30 0.088 -3.946 -15.240 1.00 30.43 H new TER 440 LEU A 30