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+ -143:sc= 0.612 (180deg=0.122) USER MOD Single : A 4 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.028) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -142:sc= -0.734 (180deg=-3!) USER MOD Single : A 13 ASN : amide:sc= -3.14 K(o=-3.1,f=-6.2!) USER MOD Single : A 14 GLN : amide:sc= -0.201 X(o=-0.2,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.504 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.544 0.368 -0.227 1.00 51.54 N ATOM 2 CA CYS A 1 2.167 0.673 -1.510 1.00 24.44 C ATOM 3 C CYS A 1 1.277 0.228 -2.666 1.00 62.35 C ATOM 4 O CYS A 1 1.624 -0.688 -3.413 1.00 42.45 O ATOM 5 CB CYS A 1 3.533 -0.010 -1.611 1.00 0.40 C ATOM 6 SG CYS A 1 3.549 -1.732 -1.019 1.00 62.52 S ATOM 0 H1 CYS A 1 1.750 1.131 0.449 1.00 51.54 H new ATOM 0 H2 CYS A 1 0.515 0.285 -0.352 1.00 51.54 H new ATOM 0 H3 CYS A 1 1.922 -0.529 0.138 1.00 51.54 H new ATOM 0 HA CYS A 1 2.302 1.753 -1.574 1.00 24.44 H new ATOM 0 HB2 CYS A 1 3.861 0.009 -2.650 1.00 0.40 H new ATOM 0 HB3 CYS A 1 4.259 0.567 -1.038 1.00 0.40 H new ATOM 11 N ILE A 2 0.129 0.882 -2.808 1.00 23.23 N ATOM 12 CA ILE A 2 -0.810 0.555 -3.874 1.00 25.23 C ATOM 13 C ILE A 2 -1.361 -0.857 -3.707 1.00 24.31 C ATOM 14 O ILE A 2 -0.606 -1.810 -3.515 1.00 30.21 O ATOM 15 CB ILE A 2 -0.151 0.676 -5.261 1.00 11.44 C ATOM 16 CG1 ILE A 2 0.278 2.122 -5.521 1.00 31.23 C ATOM 17 CG2 ILE A 2 -1.106 0.198 -6.344 1.00 53.51 C ATOM 18 CD1 ILE A 2 -0.883 3.082 -5.657 1.00 34.41 C ATOM 0 H ILE A 2 -0.173 1.642 -2.198 1.00 23.23 H new ATOM 0 HA ILE A 2 -1.628 1.272 -3.805 1.00 25.23 H new ATOM 0 HB ILE A 2 0.737 0.044 -5.282 1.00 11.44 H new ATOM 0 HG12 ILE A 2 0.920 2.454 -4.705 1.00 31.23 H new ATOM 0 HG13 ILE A 2 0.876 2.157 -6.432 1.00 31.23 H new ATOM 0 HG21 ILE A 2 -0.626 0.290 -7.318 1.00 53.51 H new ATOM 0 HG22 ILE A 2 -1.367 -0.845 -6.165 1.00 53.51 H new ATOM 0 HG23 ILE A 2 -2.010 0.806 -6.326 1.00 53.51 H new ATOM 0 HD11 ILE A 2 -0.504 4.088 -5.840 1.00 34.41 H new ATOM 0 HD12 ILE A 2 -1.514 2.775 -6.491 1.00 34.41 H new ATOM 0 HD13 ILE A 2 -1.469 3.077 -4.738 1.00 34.41 H new ATOM 30 N ALA A 3 -2.681 -0.984 -3.783 1.00 73.04 N ATOM 31 CA ALA A 3 -3.334 -2.280 -3.645 1.00 24.11 C ATOM 32 C ALA A 3 -3.020 -3.182 -4.834 1.00 34.21 C ATOM 33 O ALA A 3 -2.622 -2.708 -5.898 1.00 53.42 O ATOM 34 CB ALA A 3 -4.837 -2.101 -3.498 1.00 33.15 C ATOM 0 H ALA A 3 -3.320 -0.205 -3.940 1.00 73.04 H new ATOM 0 HA ALA A 3 -2.947 -2.760 -2.746 1.00 24.11 H new ATOM 0 HB1 ALA A 3 -5.311 -3.077 -3.396 1.00 33.15 H new ATOM 0 HB2 ALA A 3 -5.047 -1.501 -2.613 1.00 33.15 H new ATOM 0 HB3 ALA A 3 -5.231 -1.596 -4.380 1.00 33.15 H new ATOM 40 N HIS A 4 -3.202 -4.486 -4.646 1.00 41.50 N ATOM 41 CA HIS A 4 -2.938 -5.454 -5.704 1.00 33.51 C ATOM 42 C HIS A 4 -3.735 -5.117 -6.961 1.00 4.32 C ATOM 43 O HIS A 4 -4.964 -5.063 -6.933 1.00 13.04 O ATOM 44 CB HIS A 4 -3.286 -6.866 -5.230 1.00 3.01 C ATOM 45 CG HIS A 4 -2.190 -7.521 -4.447 1.00 31.43 C ATOM 46 ND1 HIS A 4 -1.541 -6.904 -3.399 1.00 10.34 N ATOM 47 CD2 HIS A 4 -1.631 -8.749 -4.563 1.00 11.43 C ATOM 48 CE1 HIS A 4 -0.629 -7.722 -2.905 1.00 20.01 C ATOM 49 NE2 HIS A 4 -0.664 -8.849 -3.593 1.00 44.34 N ATOM 0 H HIS A 4 -3.531 -4.896 -3.772 1.00 41.50 H new ATOM 0 HA HIS A 4 -1.876 -5.410 -5.946 1.00 33.51 H new ATOM 0 HB2 HIS A 4 -4.185 -6.823 -4.615 1.00 3.01 H new ATOM 0 HB3 HIS A 4 -3.522 -7.484 -6.097 1.00 3.01 H new ATOM 0 HD2 HIS A 4 -1.896 -9.508 -5.284 1.00 11.43 H new ATOM 0 HE1 HIS A 4 0.033 -7.506 -2.079 1.00 20.01 H new ATOM 0 HE2 HIS A 4 -0.069 -9.662 -3.430 1.00 44.34 H new ATOM 57 N TYR A 5 -3.026 -4.889 -8.061 1.00 22.31 N ATOM 58 CA TYR A 5 -3.666 -4.554 -9.327 1.00 13.40 C ATOM 59 C TYR A 5 -4.571 -3.335 -9.174 1.00 3.55 C ATOM 60 O TYR A 5 -5.578 -3.204 -9.867 1.00 53.41 O ATOM 61 CB TYR A 5 -4.478 -5.743 -9.843 1.00 41.12 C ATOM 62 CG TYR A 5 -3.921 -7.084 -9.422 1.00 73.22 C ATOM 63 CD1 TYR A 5 -2.689 -7.524 -9.889 1.00 61.44 C ATOM 64 CD2 TYR A 5 -4.628 -7.912 -8.558 1.00 41.33 C ATOM 65 CE1 TYR A 5 -2.177 -8.749 -9.508 1.00 64.41 C ATOM 66 CE2 TYR A 5 -4.123 -9.138 -8.171 1.00 3.55 C ATOM 67 CZ TYR A 5 -2.897 -9.552 -8.648 1.00 61.12 C ATOM 68 OH TYR A 5 -2.391 -10.773 -8.265 1.00 62.14 O ATOM 0 H TYR A 5 -2.008 -4.930 -8.101 1.00 22.31 H new ATOM 0 HA TYR A 5 -2.884 -4.316 -10.048 1.00 13.40 H new ATOM 0 HB2 TYR A 5 -5.503 -5.656 -9.483 1.00 41.12 H new ATOM 0 HB3 TYR A 5 -4.517 -5.701 -10.931 1.00 41.12 H new ATOM 0 HD1 TYR A 5 -2.122 -6.898 -10.561 1.00 61.44 H new ATOM 0 HD2 TYR A 5 -5.589 -7.591 -8.183 1.00 41.33 H new ATOM 0 HE1 TYR A 5 -1.218 -9.076 -9.881 1.00 64.41 H new ATOM 0 HE2 TYR A 5 -4.685 -9.769 -7.499 1.00 3.55 H new ATOM 0 HH TYR A 5 -3.021 -11.212 -7.657 1.00 62.14 H new ATOM 78 N GLY A 6 -4.202 -2.443 -8.259 1.00 25.14 N ATOM 79 CA GLY A 6 -4.989 -1.246 -8.030 1.00 4.44 C ATOM 80 C GLY A 6 -4.398 -0.025 -8.708 1.00 30.24 C ATOM 81 O GLY A 6 -3.184 0.067 -8.890 1.00 61.31 O ATOM 0 H GLY A 6 -3.372 -2.529 -7.673 1.00 25.14 H new ATOM 0 HA2 GLY A 6 -6.003 -1.406 -8.396 1.00 4.44 H new ATOM 0 HA3 GLY A 6 -5.062 -1.063 -6.958 1.00 4.44 H new ATOM 85 N LYS A 7 -5.258 0.915 -9.084 1.00 32.11 N ATOM 86 CA LYS A 7 -4.816 2.136 -9.746 1.00 52.33 C ATOM 87 C LYS A 7 -3.707 2.816 -8.950 1.00 43.02 C ATOM 88 O LYS A 7 -3.614 2.655 -7.733 1.00 12.31 O ATOM 89 CB LYS A 7 -5.993 3.098 -9.926 1.00 2.35 C ATOM 90 CG LYS A 7 -6.397 3.302 -11.376 1.00 23.35 C ATOM 91 CD LYS A 7 -6.229 4.750 -11.803 1.00 44.12 C ATOM 92 CE LYS A 7 -4.782 5.204 -11.678 1.00 73.01 C ATOM 93 NZ LYS A 7 -4.617 6.638 -12.045 1.00 33.23 N ATOM 0 H LYS A 7 -6.266 0.854 -8.941 1.00 32.11 H new ATOM 0 HA LYS A 7 -4.422 1.866 -10.726 1.00 52.33 H new ATOM 0 HB2 LYS A 7 -6.850 2.719 -9.369 1.00 2.35 H new ATOM 0 HB3 LYS A 7 -5.732 4.063 -9.491 1.00 2.35 H new ATOM 0 HG2 LYS A 7 -5.792 2.660 -12.017 1.00 23.35 H new ATOM 0 HG3 LYS A 7 -7.436 3.000 -11.511 1.00 23.35 H new ATOM 0 HD2 LYS A 7 -6.560 4.867 -12.835 1.00 44.12 H new ATOM 0 HD3 LYS A 7 -6.866 5.388 -11.190 1.00 44.12 H new ATOM 0 HE2 LYS A 7 -4.440 5.049 -10.655 1.00 73.01 H new ATOM 0 HE3 LYS A 7 -4.152 4.590 -12.321 1.00 73.01 H new ATOM 0 HZ1 LYS A 7 -3.722 6.764 -12.560 1.00 33.23 H new ATOM 0 HZ2 LYS A 7 -5.409 6.935 -12.650 1.00 33.23 H new ATOM 0 HZ3 LYS A 7 -4.604 7.218 -11.182 1.00 33.23 H new ATOM 107 N CYS A 8 -2.867 3.577 -9.645 1.00 15.14 N ATOM 108 CA CYS A 8 -1.765 4.283 -9.003 1.00 62.40 C ATOM 109 C CYS A 8 -1.955 5.793 -9.102 1.00 2.52 C ATOM 110 O CYS A 8 -2.769 6.277 -9.888 1.00 73.03 O ATOM 111 CB CYS A 8 -0.434 3.882 -9.643 1.00 72.11 C ATOM 112 SG CYS A 8 -0.233 2.087 -9.878 1.00 61.32 S ATOM 0 H CYS A 8 -2.929 3.720 -10.653 1.00 15.14 H new ATOM 0 HA CYS A 8 -1.753 4.005 -7.949 1.00 62.40 H new ATOM 0 HB2 CYS A 8 -0.345 4.377 -10.610 1.00 72.11 H new ATOM 0 HB3 CYS A 8 0.382 4.250 -9.020 1.00 72.11 H new ATOM 117 N ASP A 9 -1.198 6.533 -8.299 1.00 23.10 N ATOM 118 CA ASP A 9 -1.281 7.989 -8.296 1.00 70.22 C ATOM 119 C ASP A 9 -0.973 8.553 -9.679 1.00 45.45 C ATOM 120 O ASP A 9 -1.306 9.698 -9.982 1.00 41.23 O ATOM 121 CB ASP A 9 -0.314 8.574 -7.266 1.00 14.44 C ATOM 122 CG ASP A 9 -0.623 10.023 -6.940 1.00 64.33 C ATOM 123 OD1 ASP A 9 -1.790 10.322 -6.610 1.00 65.33 O ATOM 124 OD2 ASP A 9 0.303 10.857 -7.015 1.00 24.03 O ATOM 0 H ASP A 9 -0.520 6.148 -7.642 1.00 23.10 H new ATOM 0 HA ASP A 9 -2.299 8.270 -8.027 1.00 70.22 H new ATOM 0 HB2 ASP A 9 -0.359 7.981 -6.352 1.00 14.44 H new ATOM 0 HB3 ASP A 9 0.705 8.499 -7.645 1.00 14.44 H new ATOM 129 N GLY A 10 -0.332 7.741 -10.515 1.00 52.44 N ATOM 130 CA GLY A 10 0.012 8.178 -11.856 1.00 33.00 C ATOM 131 C GLY A 10 1.510 8.274 -12.068 1.00 15.51 C ATOM 132 O GLY A 10 2.155 7.293 -12.436 1.00 24.35 O ATOM 0 H GLY A 10 -0.045 6.789 -10.288 1.00 52.44 H new ATOM 0 HA2 GLY A 10 -0.411 7.482 -12.581 1.00 33.00 H new ATOM 0 HA3 GLY A 10 -0.442 9.151 -12.045 1.00 33.00 H new ATOM 136 N ILE A 11 2.063 9.460 -11.837 1.00 51.34 N ATOM 137 CA ILE A 11 3.494 9.681 -12.006 1.00 72.31 C ATOM 138 C ILE A 11 4.301 8.806 -11.052 1.00 51.44 C ATOM 139 O ILE A 11 5.503 8.616 -11.237 1.00 24.24 O ATOM 140 CB ILE A 11 3.867 11.156 -11.772 1.00 45.43 C ATOM 141 CG1 ILE A 11 3.396 11.612 -10.390 1.00 33.21 C ATOM 142 CG2 ILE A 11 3.265 12.034 -12.859 1.00 71.03 C ATOM 143 CD1 ILE A 11 4.526 12.007 -9.466 1.00 11.24 C ATOM 0 H ILE A 11 1.542 10.282 -11.532 1.00 51.34 H new ATOM 0 HA ILE A 11 3.736 9.413 -13.034 1.00 72.31 H new ATOM 0 HB ILE A 11 4.952 11.251 -11.814 1.00 45.43 H new ATOM 0 HG12 ILE A 11 2.720 12.459 -10.507 1.00 33.21 H new ATOM 0 HG13 ILE A 11 2.823 10.809 -9.927 1.00 33.21 H new ATOM 0 HG21 ILE A 11 3.538 13.074 -12.679 1.00 71.03 H new ATOM 0 HG22 ILE A 11 3.646 11.722 -13.831 1.00 71.03 H new ATOM 0 HG23 ILE A 11 2.179 11.936 -12.846 1.00 71.03 H new ATOM 0 HD11 ILE A 11 4.118 12.319 -8.505 1.00 11.24 H new ATOM 0 HD12 ILE A 11 5.190 11.155 -9.319 1.00 11.24 H new ATOM 0 HD13 ILE A 11 5.086 12.832 -9.907 1.00 11.24 H new ATOM 155 N ILE A 12 3.631 8.276 -10.035 1.00 2.23 N ATOM 156 CA ILE A 12 4.286 7.419 -9.054 1.00 13.32 C ATOM 157 C ILE A 12 4.015 5.947 -9.343 1.00 32.34 C ATOM 158 O ILE A 12 2.934 5.435 -9.052 1.00 42.51 O ATOM 159 CB ILE A 12 3.820 7.744 -7.622 1.00 52.33 C ATOM 160 CG1 ILE A 12 4.114 9.208 -7.287 1.00 14.00 C ATOM 161 CG2 ILE A 12 4.497 6.820 -6.622 1.00 64.20 C ATOM 162 CD1 ILE A 12 3.658 9.614 -5.903 1.00 21.01 C ATOM 0 H ILE A 12 2.636 8.424 -9.868 1.00 2.23 H new ATOM 0 HA ILE A 12 5.356 7.611 -9.131 1.00 13.32 H new ATOM 0 HB ILE A 12 2.743 7.586 -7.561 1.00 52.33 H new ATOM 0 HG12 ILE A 12 5.186 9.384 -7.374 1.00 14.00 H new ATOM 0 HG13 ILE A 12 3.626 9.846 -8.024 1.00 14.00 H new ATOM 0 HG21 ILE A 12 4.157 7.062 -5.615 1.00 64.20 H new ATOM 0 HG22 ILE A 12 4.242 5.786 -6.852 1.00 64.20 H new ATOM 0 HG23 ILE A 12 5.578 6.949 -6.681 1.00 64.20 H new ATOM 0 HD11 ILE A 12 3.898 10.664 -5.734 1.00 21.01 H new ATOM 0 HD12 ILE A 12 2.581 9.470 -5.818 1.00 21.01 H new ATOM 0 HD13 ILE A 12 4.166 9.001 -5.158 1.00 21.01 H new ATOM 174 N ASN A 13 5.005 5.270 -9.915 1.00 30.41 N ATOM 175 CA ASN A 13 4.874 3.854 -10.242 1.00 1.40 C ATOM 176 C ASN A 13 5.372 2.982 -9.094 1.00 3.35 C ATOM 177 O ASN A 13 5.892 1.889 -9.313 1.00 22.32 O ATOM 178 CB ASN A 13 5.653 3.530 -11.518 1.00 42.43 C ATOM 179 CG ASN A 13 5.105 4.257 -12.731 1.00 13.52 C ATOM 180 OD1 ASN A 13 4.584 3.637 -13.658 1.00 33.34 O ATOM 181 ND2 ASN A 13 5.220 5.580 -12.729 1.00 40.44 N ATOM 0 H ASN A 13 5.907 5.678 -10.162 1.00 30.41 H new ATOM 0 HA ASN A 13 3.818 3.641 -10.405 1.00 1.40 H new ATOM 0 HB2 ASN A 13 6.700 3.799 -11.379 1.00 42.43 H new ATOM 0 HB3 ASN A 13 5.621 2.455 -11.697 1.00 42.43 H new ATOM 0 HD21 ASN A 13 4.869 6.124 -13.518 1.00 40.44 H new ATOM 0 HD22 ASN A 13 5.659 6.053 -11.939 1.00 40.44 H new ATOM 188 N GLN A 14 5.209 3.475 -7.870 1.00 34.41 N ATOM 189 CA GLN A 14 5.642 2.740 -6.687 1.00 51.02 C ATOM 190 C GLN A 14 4.624 1.670 -6.308 1.00 15.14 C ATOM 191 O GLN A 14 3.940 1.782 -5.290 1.00 12.04 O ATOM 192 CB GLN A 14 5.853 3.699 -5.514 1.00 61.12 C ATOM 193 CG GLN A 14 6.868 3.202 -4.497 1.00 74.31 C ATOM 194 CD GLN A 14 8.287 3.603 -4.845 1.00 5.22 C ATOM 195 OE1 GLN A 14 8.817 4.580 -4.313 1.00 74.21 O ATOM 196 NE2 GLN A 14 8.913 2.850 -5.742 1.00 22.15 N ATOM 0 H GLN A 14 4.781 4.379 -7.672 1.00 34.41 H new ATOM 0 HA GLN A 14 6.587 2.249 -6.920 1.00 51.02 H new ATOM 0 HB2 GLN A 14 6.180 4.665 -5.899 1.00 61.12 H new ATOM 0 HB3 GLN A 14 4.899 3.862 -5.013 1.00 61.12 H new ATOM 0 HG2 GLN A 14 6.614 3.597 -3.513 1.00 74.31 H new ATOM 0 HG3 GLN A 14 6.808 2.116 -4.430 1.00 74.31 H new ATOM 0 HE21 GLN A 14 8.436 2.050 -6.158 1.00 22.15 H new ATOM 0 HE22 GLN A 14 9.870 3.072 -6.015 1.00 22.15 H new ATOM 205 N CYS A 15 4.527 0.633 -7.133 1.00 21.24 N ATOM 206 CA CYS A 15 3.592 -0.458 -6.885 1.00 12.42 C ATOM 207 C CYS A 15 4.334 -1.734 -6.500 1.00 62.34 C ATOM 208 O CYS A 15 4.915 -2.409 -7.352 1.00 14.52 O ATOM 209 CB CYS A 15 2.730 -0.709 -8.123 1.00 74.33 C ATOM 210 SG CYS A 15 1.256 -1.732 -7.808 1.00 32.51 S ATOM 0 H CYS A 15 5.085 0.525 -7.980 1.00 21.24 H new ATOM 0 HA CYS A 15 2.948 -0.170 -6.054 1.00 12.42 H new ATOM 0 HB2 CYS A 15 2.413 0.250 -8.532 1.00 74.33 H new ATOM 0 HB3 CYS A 15 3.340 -1.194 -8.885 1.00 74.33 H new ATOM 215 N CYS A 16 4.311 -2.060 -5.212 1.00 62.45 N ATOM 216 CA CYS A 16 4.981 -3.255 -4.714 1.00 23.24 C ATOM 217 C CYS A 16 4.673 -4.461 -5.597 1.00 13.23 C ATOM 218 O CYS A 16 5.522 -4.915 -6.364 1.00 13.02 O ATOM 219 CB CYS A 16 4.553 -3.541 -3.273 1.00 21.51 C ATOM 220 SG CYS A 16 5.271 -2.404 -2.044 1.00 74.10 S ATOM 0 H CYS A 16 3.835 -1.513 -4.494 1.00 62.45 H new ATOM 0 HA CYS A 16 6.056 -3.075 -4.739 1.00 23.24 H new ATOM 0 HB2 CYS A 16 3.466 -3.487 -3.211 1.00 21.51 H new ATOM 0 HB3 CYS A 16 4.837 -4.562 -3.017 1.00 21.51 H new ATOM 225 N ASP A 17 3.453 -4.974 -5.483 1.00 15.54 N ATOM 226 CA ASP A 17 3.030 -6.125 -6.271 1.00 64.41 C ATOM 227 C ASP A 17 1.901 -5.747 -7.224 1.00 60.13 C ATOM 228 O ASP A 17 1.239 -4.722 -7.065 1.00 13.50 O ATOM 229 CB ASP A 17 2.580 -7.262 -5.352 1.00 52.12 C ATOM 230 CG ASP A 17 2.954 -7.018 -3.903 1.00 52.14 C ATOM 231 OD1 ASP A 17 4.112 -7.302 -3.533 1.00 64.13 O ATOM 232 OD2 ASP A 17 2.088 -6.542 -3.140 1.00 1.02 O ATOM 0 H ASP A 17 2.739 -4.610 -4.852 1.00 15.54 H new ATOM 0 HA ASP A 17 3.882 -6.462 -6.862 1.00 64.41 H new ATOM 0 HB2 ASP A 17 1.499 -7.382 -5.430 1.00 52.12 H new ATOM 0 HB3 ASP A 17 3.030 -8.196 -5.688 1.00 52.12 H new ATOM 237 N PRO A 18 1.675 -6.593 -8.240 1.00 64.13 N ATOM 238 CA PRO A 18 2.458 -7.817 -8.440 1.00 53.54 C ATOM 239 C PRO A 18 3.890 -7.524 -8.873 1.00 64.31 C ATOM 240 O PRO A 18 4.842 -8.059 -8.304 1.00 72.41 O ATOM 241 CB PRO A 18 1.700 -8.544 -9.554 1.00 44.43 C ATOM 242 CG PRO A 18 0.990 -7.465 -10.296 1.00 13.30 C ATOM 243 CD PRO A 18 0.639 -6.420 -9.272 1.00 64.25 C ATOM 0 HA PRO A 18 2.552 -8.396 -7.521 1.00 53.54 H new ATOM 0 HB2 PRO A 18 2.382 -9.090 -10.206 1.00 44.43 H new ATOM 0 HB3 PRO A 18 0.998 -9.271 -9.146 1.00 44.43 H new ATOM 0 HG2 PRO A 18 1.624 -7.047 -11.078 1.00 13.30 H new ATOM 0 HG3 PRO A 18 0.094 -7.851 -10.783 1.00 13.30 H new ATOM 0 HD2 PRO A 18 0.660 -5.417 -9.698 1.00 64.25 H new ATOM 0 HD3 PRO A 18 -0.361 -6.574 -8.867 1.00 64.25 H new ATOM 251 N TRP A 19 4.036 -6.673 -9.882 1.00 5.45 N ATOM 252 CA TRP A 19 5.354 -6.309 -10.390 1.00 24.22 C ATOM 253 C TRP A 19 5.516 -4.794 -10.450 1.00 31.32 C ATOM 254 O TRP A 19 5.910 -4.163 -9.469 1.00 4.33 O ATOM 255 CB TRP A 19 5.573 -6.913 -11.778 1.00 74.11 C ATOM 256 CG TRP A 19 6.014 -8.345 -11.740 1.00 42.12 C ATOM 257 CD1 TRP A 19 5.293 -9.436 -12.134 1.00 12.34 C ATOM 258 CD2 TRP A 19 7.277 -8.840 -11.282 1.00 71.40 C ATOM 259 NE1 TRP A 19 6.031 -10.580 -11.948 1.00 10.45 N ATOM 260 CE2 TRP A 19 7.252 -10.241 -11.427 1.00 61.41 C ATOM 261 CE3 TRP A 19 8.427 -8.237 -10.765 1.00 74.14 C ATOM 262 CZ2 TRP A 19 8.332 -11.045 -11.073 1.00 21.34 C ATOM 263 CZ3 TRP A 19 9.498 -9.036 -10.414 1.00 34.52 C ATOM 264 CH2 TRP A 19 9.445 -10.428 -10.569 1.00 71.02 C ATOM 0 H TRP A 19 3.259 -6.222 -10.364 1.00 5.45 H new ATOM 0 HA TRP A 19 6.102 -6.708 -9.705 1.00 24.22 H new ATOM 0 HB2 TRP A 19 4.647 -6.841 -12.348 1.00 74.11 H new ATOM 0 HB3 TRP A 19 6.321 -6.324 -12.309 1.00 74.11 H new ATOM 0 HD1 TRP A 19 4.290 -9.404 -12.533 1.00 12.34 H new ATOM 0 HE1 TRP A 19 5.720 -11.527 -12.163 1.00 10.45 H new ATOM 0 HE3 TRP A 19 8.478 -7.165 -10.642 1.00 74.14 H new ATOM 0 HZ2 TRP A 19 8.293 -12.118 -11.192 1.00 21.34 H new ATOM 0 HZ3 TRP A 19 10.391 -8.580 -10.013 1.00 34.52 H new ATOM 0 HH2 TRP A 19 10.299 -11.025 -10.285 1.00 71.02 H new ATOM 275 N LEU A 20 5.209 -4.216 -11.606 1.00 31.32 N ATOM 276 CA LEU A 20 5.320 -2.774 -11.793 1.00 51.23 C ATOM 277 C LEU A 20 3.982 -2.175 -12.217 1.00 23.24 C ATOM 278 O LEU A 20 3.084 -2.889 -12.664 1.00 20.13 O ATOM 279 CB LEU A 20 6.388 -2.457 -12.841 1.00 40.43 C ATOM 280 CG LEU A 20 6.263 -3.198 -14.173 1.00 10.22 C ATOM 281 CD1 LEU A 20 6.381 -2.227 -15.337 1.00 52.24 C ATOM 282 CD2 LEU A 20 7.318 -4.289 -14.277 1.00 45.00 C ATOM 0 H LEU A 20 4.881 -4.724 -12.428 1.00 31.32 H new ATOM 0 HA LEU A 20 5.610 -2.330 -10.841 1.00 51.23 H new ATOM 0 HB2 LEU A 20 6.366 -1.386 -13.041 1.00 40.43 H new ATOM 0 HB3 LEU A 20 7.365 -2.681 -12.414 1.00 40.43 H new ATOM 0 HG LEU A 20 5.280 -3.666 -14.216 1.00 10.22 H new ATOM 0 HD11 LEU A 20 6.290 -2.772 -16.276 1.00 52.24 H new ATOM 0 HD12 LEU A 20 5.588 -1.482 -15.271 1.00 52.24 H new ATOM 0 HD13 LEU A 20 7.350 -1.730 -15.299 1.00 52.24 H new ATOM 0 HD21 LEU A 20 7.214 -4.806 -15.231 1.00 45.00 H new ATOM 0 HD22 LEU A 20 8.310 -3.843 -14.212 1.00 45.00 H new ATOM 0 HD23 LEU A 20 7.186 -5.001 -13.462 1.00 45.00 H new ATOM 294 N CYS A 21 3.857 -0.860 -12.075 1.00 2.13 N ATOM 295 CA CYS A 21 2.631 -0.164 -12.444 1.00 14.34 C ATOM 296 C CYS A 21 2.722 0.382 -13.866 1.00 35.21 C ATOM 297 O CYS A 21 3.385 1.389 -14.116 1.00 64.51 O ATOM 298 CB CYS A 21 2.353 0.979 -11.464 1.00 65.53 C ATOM 299 SG CYS A 21 0.685 1.696 -11.611 1.00 64.24 S ATOM 0 H CYS A 21 4.591 -0.255 -11.707 1.00 2.13 H new ATOM 0 HA CYS A 21 1.810 -0.879 -12.400 1.00 14.34 H new ATOM 0 HB2 CYS A 21 2.491 0.613 -10.447 1.00 65.53 H new ATOM 0 HB3 CYS A 21 3.090 1.766 -11.622 1.00 65.53 H new ATOM 304 N THR A 22 2.049 -0.290 -14.796 1.00 2.24 N ATOM 305 CA THR A 22 2.054 0.126 -16.192 1.00 61.05 C ATOM 306 C THR A 22 0.666 -0.001 -16.809 1.00 13.12 C ATOM 307 O THR A 22 -0.001 -1.029 -16.690 1.00 12.15 O ATOM 308 CB THR A 22 3.050 -0.706 -17.023 1.00 11.13 C ATOM 309 OG1 THR A 22 4.382 -0.220 -16.821 1.00 32.45 O ATOM 310 CG2 THR A 22 2.702 -0.647 -18.502 1.00 44.05 C ATOM 0 H THR A 22 1.494 -1.124 -14.606 1.00 2.24 H new ATOM 0 HA THR A 22 2.362 1.171 -16.208 1.00 61.05 H new ATOM 0 HB THR A 22 2.988 -1.743 -16.693 1.00 11.13 H new ATOM 0 HG1 THR A 22 5.009 -0.755 -17.351 1.00 32.45 H new ATOM 0 HG21 THR A 22 3.419 -1.242 -19.068 1.00 44.05 H new ATOM 0 HG22 THR A 22 1.699 -1.045 -18.656 1.00 44.05 H new ATOM 0 HG23 THR A 22 2.739 0.388 -18.843 1.00 44.05 H new ATOM 318 N PRO A 23 0.218 1.067 -17.485 1.00 13.41 N ATOM 319 CA PRO A 23 1.002 2.297 -17.633 1.00 64.30 C ATOM 320 C PRO A 23 1.136 3.061 -16.320 1.00 71.13 C ATOM 321 O PRO A 23 0.489 2.745 -15.321 1.00 63.35 O ATOM 322 CB PRO A 23 0.196 3.112 -18.647 1.00 2.21 C ATOM 323 CG PRO A 23 -1.201 2.616 -18.507 1.00 34.22 C ATOM 324 CD PRO A 23 -1.090 1.158 -18.156 1.00 63.34 C ATOM 0 HA PRO A 23 2.025 2.092 -17.948 1.00 64.30 H new ATOM 0 HB2 PRO A 23 0.260 4.180 -18.437 1.00 2.21 H new ATOM 0 HB3 PRO A 23 0.569 2.964 -19.660 1.00 2.21 H new ATOM 0 HG2 PRO A 23 -1.734 3.165 -17.730 1.00 34.22 H new ATOM 0 HG3 PRO A 23 -1.758 2.753 -19.434 1.00 34.22 H new ATOM 0 HD2 PRO A 23 -1.901 0.840 -17.501 1.00 63.34 H new ATOM 0 HD3 PRO A 23 -1.131 0.527 -19.044 1.00 63.34 H new ATOM 332 N PRO A 24 1.994 4.092 -16.319 1.00 60.23 N ATOM 333 CA PRO A 24 2.231 4.923 -15.136 1.00 4.25 C ATOM 334 C PRO A 24 1.030 5.796 -14.790 1.00 12.12 C ATOM 335 O PRO A 24 0.533 5.766 -13.664 1.00 11.34 O ATOM 336 CB PRO A 24 3.423 5.792 -15.545 1.00 62.13 C ATOM 337 CG PRO A 24 3.356 5.850 -17.032 1.00 52.44 C ATOM 338 CD PRO A 24 2.798 4.526 -17.474 1.00 63.51 C ATOM 0 HA PRO A 24 2.411 4.321 -14.245 1.00 4.25 H new ATOM 0 HB2 PRO A 24 3.356 6.788 -15.106 1.00 62.13 H new ATOM 0 HB3 PRO A 24 4.364 5.358 -15.208 1.00 62.13 H new ATOM 0 HG2 PRO A 24 2.720 6.671 -17.362 1.00 52.44 H new ATOM 0 HG3 PRO A 24 4.344 6.020 -17.461 1.00 52.44 H new ATOM 0 HD2 PRO A 24 2.189 4.626 -18.373 1.00 63.51 H new ATOM 0 HD3 PRO A 24 3.590 3.813 -17.703 1.00 63.51 H new ATOM 346 N ILE A 25 0.568 6.572 -15.765 1.00 33.52 N ATOM 347 CA ILE A 25 -0.577 7.451 -15.563 1.00 42.30 C ATOM 348 C ILE A 25 -1.869 6.788 -16.028 1.00 2.10 C ATOM 349 O ILE A 25 -2.022 6.462 -17.206 1.00 11.45 O ATOM 350 CB ILE A 25 -0.400 8.786 -16.311 1.00 61.23 C ATOM 351 CG1 ILE A 25 1.070 9.211 -16.299 1.00 53.42 C ATOM 352 CG2 ILE A 25 -1.274 9.863 -15.687 1.00 11.01 C ATOM 353 CD1 ILE A 25 1.321 10.535 -16.986 1.00 40.33 C ATOM 0 H ILE A 25 0.969 6.610 -16.702 1.00 33.52 H new ATOM 0 HA ILE A 25 -0.638 7.648 -14.493 1.00 42.30 H new ATOM 0 HB ILE A 25 -0.711 8.649 -17.347 1.00 61.23 H new ATOM 0 HG12 ILE A 25 1.413 9.276 -15.266 1.00 53.42 H new ATOM 0 HG13 ILE A 25 1.667 8.439 -16.785 1.00 53.42 H new ATOM 0 HG21 ILE A 25 -1.138 10.800 -16.227 1.00 11.01 H new ATOM 0 HG22 ILE A 25 -2.320 9.561 -15.743 1.00 11.01 H new ATOM 0 HG23 ILE A 25 -0.992 10.001 -14.643 1.00 11.01 H new ATOM 0 HD11 ILE A 25 2.384 10.773 -16.939 1.00 40.33 H new ATOM 0 HD12 ILE A 25 1.009 10.469 -18.028 1.00 40.33 H new ATOM 0 HD13 ILE A 25 0.751 11.318 -16.486 1.00 40.33 H new ATOM 365 N ILE A 26 -2.796 6.593 -15.096 1.00 64.31 N ATOM 366 CA ILE A 26 -4.076 5.971 -15.411 1.00 42.12 C ATOM 367 C ILE A 26 -3.894 4.512 -15.816 1.00 2.14 C ATOM 368 O ILE A 26 -4.196 4.127 -16.944 1.00 53.43 O ATOM 369 CB ILE A 26 -4.801 6.720 -16.545 1.00 71.30 C ATOM 370 CG1 ILE A 26 -4.770 8.228 -16.291 1.00 53.21 C ATOM 371 CG2 ILE A 26 -6.235 6.228 -16.672 1.00 31.41 C ATOM 372 CD1 ILE A 26 -5.357 8.628 -14.955 1.00 43.23 C ATOM 0 H ILE A 26 -2.684 6.857 -14.117 1.00 64.31 H new ATOM 0 HA ILE A 26 -4.682 6.021 -14.507 1.00 42.12 H new ATOM 0 HB ILE A 26 -4.284 6.518 -17.483 1.00 71.30 H new ATOM 0 HG12 ILE A 26 -3.738 8.576 -16.344 1.00 53.21 H new ATOM 0 HG13 ILE A 26 -5.319 8.734 -17.086 1.00 53.21 H new ATOM 0 HG21 ILE A 26 -6.734 6.767 -17.477 1.00 31.41 H new ATOM 0 HG22 ILE A 26 -6.235 5.161 -16.894 1.00 31.41 H new ATOM 0 HG23 ILE A 26 -6.764 6.404 -15.735 1.00 31.41 H new ATOM 0 HD11 ILE A 26 -5.302 9.711 -14.843 1.00 43.23 H new ATOM 0 HD12 ILE A 26 -6.399 8.311 -14.906 1.00 43.23 H new ATOM 0 HD13 ILE A 26 -4.794 8.151 -14.153 1.00 43.23 H new ATOM 384 N GLY A 27 -3.398 3.703 -14.884 1.00 74.31 N ATOM 385 CA GLY A 27 -3.186 2.294 -15.162 1.00 12.21 C ATOM 386 C GLY A 27 -3.104 1.460 -13.899 1.00 14.11 C ATOM 387 O GLY A 27 -3.194 1.988 -12.790 1.00 52.34 O ATOM 0 H GLY A 27 -3.139 3.998 -13.942 1.00 74.31 H new ATOM 0 HA2 GLY A 27 -3.999 1.924 -15.786 1.00 12.21 H new ATOM 0 HA3 GLY A 27 -2.266 2.174 -15.733 1.00 12.21 H new ATOM 391 N PHE A 28 -2.935 0.153 -14.065 1.00 70.52 N ATOM 392 CA PHE A 28 -2.844 -0.757 -12.929 1.00 61.11 C ATOM 393 C PHE A 28 -1.631 -1.674 -13.062 1.00 52.31 C ATOM 394 O PHE A 28 -1.314 -2.148 -14.153 1.00 61.22 O ATOM 395 CB PHE A 28 -4.120 -1.594 -12.815 1.00 42.01 C ATOM 396 CG PHE A 28 -5.365 -0.842 -13.188 1.00 13.11 C ATOM 397 CD1 PHE A 28 -5.778 -0.771 -14.509 1.00 14.04 C ATOM 398 CD2 PHE A 28 -6.123 -0.206 -12.218 1.00 33.32 C ATOM 399 CE1 PHE A 28 -6.924 -0.079 -14.854 1.00 44.14 C ATOM 400 CE2 PHE A 28 -7.270 0.487 -12.558 1.00 22.05 C ATOM 401 CZ PHE A 28 -7.671 0.550 -13.878 1.00 21.24 C ATOM 0 H PHE A 28 -2.858 -0.300 -14.975 1.00 70.52 H new ATOM 0 HA PHE A 28 -2.728 -0.159 -12.025 1.00 61.11 H new ATOM 0 HB2 PHE A 28 -4.029 -2.470 -13.456 1.00 42.01 H new ATOM 0 HB3 PHE A 28 -4.217 -1.957 -11.792 1.00 42.01 H new ATOM 0 HD1 PHE A 28 -5.198 -1.261 -15.277 1.00 14.04 H new ATOM 0 HD2 PHE A 28 -5.814 -0.252 -11.184 1.00 33.32 H new ATOM 0 HE1 PHE A 28 -7.235 -0.030 -15.887 1.00 44.14 H new ATOM 0 HE2 PHE A 28 -7.852 0.978 -11.792 1.00 22.05 H new ATOM 0 HZ PHE A 28 -8.567 1.090 -14.146 1.00 21.24 H new ATOM 411 N CYS A 29 -0.956 -1.918 -11.944 1.00 34.11 N ATOM 412 CA CYS A 29 0.222 -2.776 -11.933 1.00 61.23 C ATOM 413 C CYS A 29 -0.173 -4.245 -12.058 1.00 53.22 C ATOM 414 O CYS A 29 -1.022 -4.736 -11.313 1.00 21.42 O ATOM 415 CB CYS A 29 1.025 -2.560 -10.649 1.00 34.22 C ATOM 416 SG CYS A 29 0.048 -2.743 -9.122 1.00 73.11 S ATOM 0 H CYS A 29 -1.205 -1.533 -11.033 1.00 34.11 H new ATOM 0 HA CYS A 29 0.841 -2.510 -12.790 1.00 61.23 H new ATOM 0 HB2 CYS A 29 1.852 -3.270 -10.626 1.00 34.22 H new ATOM 0 HB3 CYS A 29 1.463 -1.562 -10.670 1.00 34.22 H new ATOM 421 N LEU A 30 0.447 -4.940 -13.005 1.00 22.22 N ATOM 422 CA LEU A 30 0.161 -6.353 -13.228 1.00 22.20 C ATOM 423 C LEU A 30 1.444 -7.132 -13.500 1.00 21.23 C ATOM 424 O LEU A 30 2.454 -6.561 -13.912 1.00 33.14 O ATOM 425 CB LEU A 30 -0.807 -6.519 -14.400 1.00 55.33 C ATOM 426 CG LEU A 30 -0.551 -5.625 -15.614 1.00 62.34 C ATOM 427 CD1 LEU A 30 0.692 -6.084 -16.361 1.00 42.31 C ATOM 428 CD2 LEU A 30 -1.760 -5.621 -16.539 1.00 25.52 C ATOM 0 H LEU A 30 1.151 -4.548 -13.631 1.00 22.22 H new ATOM 0 HA LEU A 30 -0.300 -6.752 -12.324 1.00 22.20 H new ATOM 0 HB2 LEU A 30 -0.776 -7.559 -14.726 1.00 55.33 H new ATOM 0 HB3 LEU A 30 -1.818 -6.328 -14.040 1.00 55.33 H new ATOM 0 HG LEU A 30 -0.385 -4.607 -15.263 1.00 62.34 H new ATOM 0 HD11 LEU A 30 0.859 -5.437 -17.222 1.00 42.31 H new ATOM 0 HD12 LEU A 30 1.555 -6.034 -15.697 1.00 42.31 H new ATOM 0 HD13 LEU A 30 0.554 -7.111 -16.700 1.00 42.31 H new ATOM 0 HD21 LEU A 30 -1.559 -4.980 -17.397 1.00 25.52 H new ATOM 0 HD22 LEU A 30 -1.958 -6.636 -16.883 1.00 25.52 H new ATOM 0 HD23 LEU A 30 -2.629 -5.244 -16.000 1.00 25.52 H new TER 440 LEU A 30