USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 ASN : amide:sc= -1.27 K(o=-1.3,f=-3.4!) USER MOD Single : A 1 ASN N :NH3+ 170:sc= 0 (180deg=-0.0623) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.253 -5.061 -7.637 1.00 1.00 N ATOM 2 CA ASN A 1 -2.068 -4.171 -6.462 1.00 1.00 C ATOM 3 C ASN A 1 -2.753 -4.742 -5.225 1.00 1.00 C ATOM 4 O ASN A 1 -3.920 -5.133 -5.275 1.00 1.00 O ATOM 5 CB ASN A 1 -2.646 -2.794 -6.798 1.00 1.00 C ATOM 6 CG ASN A 1 -4.133 -2.849 -7.096 1.00 1.00 C ATOM 7 OD1 ASN A 1 -4.953 -3.010 -6.193 1.00 1.00 O ATOM 8 ND2 ASN A 1 -4.486 -2.715 -8.369 1.00 1.00 N ATOM 0 H1 ASN A 1 -1.927 -4.574 -8.496 1.00 1.00 H new ATOM 0 H2 ASN A 1 -1.701 -5.932 -7.503 1.00 1.00 H new ATOM 0 H3 ASN A 1 -3.260 -5.301 -7.736 1.00 1.00 H new ATOM 0 HA ASN A 1 -1.004 -4.088 -6.239 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -2.470 -2.115 -5.963 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -2.120 -2.382 -7.660 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -5.471 -2.744 -8.631 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -3.772 -2.583 -9.085 1.00 1.00 H new ATOM 17 N ASP A 2 -2.023 -4.786 -4.115 1.00 1.00 N ATOM 18 CA ASP A 2 -2.563 -5.310 -2.866 1.00 1.00 C ATOM 19 C ASP A 2 -3.651 -4.390 -2.316 1.00 1.00 C ATOM 20 O ASP A 2 -3.517 -3.165 -2.356 1.00 1.00 O ATOM 21 CB ASP A 2 -1.447 -5.474 -1.832 1.00 1.00 C ATOM 22 CG ASP A 2 -0.524 -6.633 -2.156 1.00 1.00 C ATOM 23 OD1 ASP A 2 0.272 -6.510 -3.111 1.00 1.00 O ATOM 24 OD2 ASP A 2 -0.599 -7.665 -1.456 1.00 1.00 O ATOM 0 H ASP A 2 -1.057 -4.465 -4.055 1.00 1.00 H new ATOM 0 HA ASP A 2 -3.005 -6.285 -3.071 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.865 -4.554 -1.780 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.888 -5.629 -0.847 1.00 1.00 H new ATOM 29 N PRO A 3 -4.746 -4.966 -1.788 1.00 1.00 N ATOM 30 CA PRO A 3 -5.855 -4.184 -1.229 1.00 1.00 C ATOM 31 C PRO A 3 -5.430 -3.369 -0.023 1.00 1.00 C ATOM 32 O PRO A 3 -5.878 -2.240 0.172 1.00 1.00 O ATOM 33 CB PRO A 3 -6.882 -5.246 -0.824 1.00 1.00 C ATOM 34 CG PRO A 3 -6.099 -6.504 -0.682 1.00 1.00 C ATOM 35 CD PRO A 3 -4.991 -6.415 -1.691 1.00 1.00 C ATOM 0 HA PRO A 3 -6.240 -3.458 -1.945 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.376 -4.981 0.111 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -7.662 -5.349 -1.579 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -5.701 -6.604 0.328 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -6.725 -7.377 -0.866 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.102 -6.953 -1.363 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.284 -6.840 -2.651 1.00 1.00 H new ATOM 43 N CYS A 4 -4.558 -3.952 0.776 1.00 1.00 N ATOM 44 CA CYS A 4 -4.050 -3.289 1.969 1.00 1.00 C ATOM 45 C CYS A 4 -3.256 -2.050 1.579 1.00 1.00 C ATOM 46 O CYS A 4 -3.657 -0.924 1.874 1.00 1.00 O ATOM 47 CB CYS A 4 -3.183 -4.262 2.784 1.00 1.00 C ATOM 48 SG CYS A 4 -1.887 -3.477 3.805 1.00 1.00 S ATOM 0 H CYS A 4 -4.183 -4.888 0.623 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.889 -2.976 2.590 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.834 -4.845 3.436 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -2.708 -4.963 2.098 1.00 1.00 H new ATOM 53 N GLU A 5 -2.133 -2.263 0.905 1.00 1.00 N ATOM 54 CA GLU A 5 -1.292 -1.161 0.463 1.00 1.00 C ATOM 55 C GLU A 5 -2.098 -0.199 -0.406 1.00 1.00 C ATOM 56 O GLU A 5 -1.814 0.997 -0.451 1.00 1.00 O ATOM 57 CB GLU A 5 -0.084 -1.692 -0.311 1.00 1.00 C ATOM 58 CG GLU A 5 0.705 -2.751 0.443 1.00 1.00 C ATOM 59 CD GLU A 5 1.341 -3.772 -0.480 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.831 -3.373 -1.558 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.347 -4.969 -0.127 1.00 1.00 O ATOM 0 H GLU A 5 -1.785 -3.188 0.653 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.933 -0.622 1.340 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.425 -2.111 -1.258 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.578 -0.860 -0.551 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.482 -2.267 1.034 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.044 -3.262 1.143 1.00 1.00 H new ATOM 68 N GLU A 6 -3.118 -0.727 -1.083 1.00 1.00 N ATOM 69 CA GLU A 6 -3.972 0.085 -1.934 1.00 1.00 C ATOM 70 C GLU A 6 -4.837 1.013 -1.087 1.00 1.00 C ATOM 71 O GLU A 6 -4.890 2.222 -1.322 1.00 1.00 O ATOM 72 CB GLU A 6 -4.848 -0.817 -2.808 1.00 1.00 C ATOM 73 CG GLU A 6 -5.996 -0.089 -3.484 1.00 1.00 C ATOM 74 CD GLU A 6 -6.340 -0.673 -4.840 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.849 -1.813 -4.884 1.00 1.00 O ATOM 76 OE2 GLU A 6 -6.102 0.009 -5.859 1.00 1.00 O ATOM 0 H GLU A 6 -3.369 -1.715 -1.055 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.345 0.698 -2.582 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -4.225 -1.282 -3.572 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.252 -1.621 -2.193 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.876 -0.130 -2.841 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.735 0.963 -3.601 1.00 1.00 H new ATOM 83 N VAL A 7 -5.499 0.438 -0.091 1.00 1.00 N ATOM 84 CA VAL A 7 -6.348 1.206 0.802 1.00 1.00 C ATOM 85 C VAL A 7 -5.506 2.164 1.631 1.00 1.00 C ATOM 86 O VAL A 7 -5.941 3.263 1.977 1.00 1.00 O ATOM 87 CB VAL A 7 -7.148 0.282 1.734 1.00 1.00 C ATOM 88 CG1 VAL A 7 -7.905 1.083 2.785 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.102 -0.587 0.930 1.00 1.00 C ATOM 0 H VAL A 7 -5.462 -0.560 0.117 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.050 1.775 0.192 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.443 -0.367 2.254 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.462 0.403 3.430 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.198 1.655 3.386 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.598 1.765 2.293 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.661 -1.235 1.605 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.796 0.048 0.379 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.534 -1.198 0.228 1.00 1.00 H new ATOM 99 N CYS A 8 -4.288 1.735 1.936 1.00 1.00 N ATOM 100 CA CYS A 8 -3.359 2.540 2.713 1.00 1.00 C ATOM 101 C CYS A 8 -2.711 3.597 1.825 1.00 1.00 C ATOM 102 O CYS A 8 -2.401 4.698 2.281 1.00 1.00 O ATOM 103 CB CYS A 8 -2.307 1.627 3.361 1.00 1.00 C ATOM 104 SG CYS A 8 -0.610 2.290 3.411 1.00 1.00 S ATOM 0 H CYS A 8 -3.920 0.827 1.654 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.897 3.059 3.506 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.622 1.407 4.381 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.292 0.680 2.821 1.00 1.00 H new ATOM 109 N ILE A 9 -2.518 3.259 0.555 1.00 1.00 N ATOM 110 CA ILE A 9 -1.920 4.187 -0.393 1.00 1.00 C ATOM 111 C ILE A 9 -2.868 5.354 -0.654 1.00 1.00 C ATOM 112 O ILE A 9 -2.446 6.507 -0.731 1.00 1.00 O ATOM 113 CB ILE A 9 -1.561 3.483 -1.721 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.147 2.916 -1.632 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.677 4.435 -2.908 1.00 1.00 C ATOM 116 CD1 ILE A 9 0.014 1.588 -2.325 1.00 1.00 C ATOM 0 H ILE A 9 -2.767 2.352 0.161 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.997 4.566 0.044 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.270 2.671 -1.881 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.551 3.631 -2.068 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.126 2.804 -0.583 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.417 3.906 -3.825 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.700 4.805 -2.979 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.997 5.275 -2.768 1.00 1.00 H new ATOM 0 HD11 ILE A 9 1.044 1.246 -2.221 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.658 0.858 -1.874 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.227 1.698 -3.382 1.00 1.00 H new ATOM 128 N GLN A 10 -4.153 5.042 -0.783 1.00 1.00 N ATOM 129 CA GLN A 10 -5.165 6.061 -1.028 1.00 1.00 C ATOM 130 C GLN A 10 -5.441 6.880 0.233 1.00 1.00 C ATOM 131 O GLN A 10 -6.075 7.934 0.168 1.00 1.00 O ATOM 132 CB GLN A 10 -6.459 5.412 -1.522 1.00 1.00 C ATOM 133 CG GLN A 10 -6.625 5.455 -3.033 1.00 1.00 C ATOM 134 CD GLN A 10 -8.074 5.346 -3.463 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.854 4.598 -2.875 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.442 6.094 -4.498 1.00 1.00 N ATOM 0 H GLN A 10 -4.518 4.091 -0.722 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.785 6.735 -1.796 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.483 4.373 -1.192 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.308 5.914 -1.057 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.206 6.386 -3.415 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.055 4.641 -3.481 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.762 6.701 -4.956 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.405 6.062 -4.834 1.00 1.00 H new ATOM 145 N HIS A 11 -4.971 6.394 1.381 1.00 1.00 N ATOM 146 CA HIS A 11 -5.184 7.090 2.645 1.00 1.00 C ATOM 147 C HIS A 11 -3.904 7.768 3.133 1.00 1.00 C ATOM 148 O HIS A 11 -3.958 8.785 3.824 1.00 1.00 O ATOM 149 CB HIS A 11 -5.690 6.114 3.708 1.00 1.00 C ATOM 150 CG HIS A 11 -7.149 5.797 3.584 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.910 5.340 4.639 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.986 5.876 2.524 1.00 1.00 C ATOM 153 CE1 HIS A 11 -9.153 5.150 4.231 1.00 1.00 C ATOM 154 NE2 HIS A 11 -9.225 5.469 2.952 1.00 1.00 N ATOM 0 H HIS A 11 -4.443 5.525 1.460 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.934 7.862 2.475 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.118 5.188 3.641 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -5.501 6.535 4.695 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.727 6.199 1.526 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.971 4.794 4.840 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -10.065 5.421 2.375 1.00 1.00 H new ATOM 163 N THR A 12 -2.757 7.196 2.781 1.00 1.00 N ATOM 164 CA THR A 12 -1.472 7.749 3.198 1.00 1.00 C ATOM 165 C THR A 12 -0.635 8.184 2.000 1.00 1.00 C ATOM 166 O THR A 12 0.032 9.219 2.039 1.00 1.00 O ATOM 167 CB THR A 12 -0.698 6.720 4.024 1.00 1.00 C ATOM 168 OG1 THR A 12 -1.494 6.230 5.089 1.00 1.00 O ATOM 169 CG2 THR A 12 0.579 7.270 4.622 1.00 1.00 C ATOM 0 H THR A 12 -2.690 6.353 2.210 1.00 1.00 H new ATOM 0 HA THR A 12 -1.673 8.629 3.809 1.00 1.00 H new ATOM 0 HB THR A 12 -0.440 5.925 3.325 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.982 5.572 5.604 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.078 6.489 5.195 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.237 7.611 3.823 1.00 1.00 H new ATOM 0 HG23 THR A 12 0.342 8.107 5.279 1.00 1.00 H new ATOM 177 N GLY A 13 -0.668 7.388 0.939 1.00 1.00 N ATOM 178 CA GLY A 13 0.093 7.704 -0.249 1.00 1.00 C ATOM 179 C GLY A 13 1.436 7.001 -0.283 1.00 1.00 C ATOM 180 O GLY A 13 1.968 6.718 -1.356 1.00 1.00 O ATOM 0 H GLY A 13 -1.211 6.526 0.882 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.483 7.423 -1.131 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.249 8.782 -0.300 1.00 1.00 H new ATOM 184 N ASP A 14 1.983 6.714 0.895 1.00 1.00 N ATOM 185 CA ASP A 14 3.269 6.035 0.995 1.00 1.00 C ATOM 186 C ASP A 14 3.178 4.633 0.417 1.00 1.00 C ATOM 187 O ASP A 14 2.970 3.654 1.136 1.00 1.00 O ATOM 188 CB ASP A 14 3.715 5.974 2.447 1.00 1.00 C ATOM 189 CG ASP A 14 5.021 6.708 2.687 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.326 7.644 1.918 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.738 6.346 3.643 1.00 1.00 O ATOM 0 H ASP A 14 1.555 6.941 1.793 1.00 1.00 H new ATOM 0 HA ASP A 14 4.005 6.599 0.421 1.00 1.00 H new ATOM 0 HB2 ASP A 14 2.939 6.404 3.080 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.828 4.932 2.745 1.00 1.00 H new ATOM 196 N VAL A 15 3.330 4.559 -0.888 1.00 1.00 N ATOM 197 CA VAL A 15 3.262 3.295 -1.605 1.00 1.00 C ATOM 198 C VAL A 15 4.364 2.342 -1.168 1.00 1.00 C ATOM 199 O VAL A 15 4.112 1.381 -0.445 1.00 1.00 O ATOM 200 CB VAL A 15 3.351 3.517 -3.125 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.285 2.193 -3.877 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.254 4.462 -3.594 1.00 1.00 C ATOM 0 H VAL A 15 3.504 5.368 -1.484 1.00 1.00 H new ATOM 0 HA VAL A 15 2.299 2.846 -1.364 1.00 1.00 H new ATOM 0 HB VAL A 15 4.315 3.977 -3.343 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.350 2.380 -4.949 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.115 1.557 -3.568 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.343 1.694 -3.652 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.334 4.606 -4.671 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.280 4.035 -3.356 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.362 5.423 -3.090 1.00 1.00 H new ATOM 212 N LYS A 16 5.584 2.608 -1.614 1.00 1.00 N ATOM 213 CA LYS A 16 6.725 1.766 -1.272 1.00 1.00 C ATOM 214 C LYS A 16 6.770 1.485 0.226 1.00 1.00 C ATOM 215 O LYS A 16 7.258 0.439 0.656 1.00 1.00 O ATOM 216 CB LYS A 16 8.029 2.427 -1.720 1.00 1.00 C ATOM 217 CG LYS A 16 8.303 2.287 -3.209 1.00 1.00 C ATOM 218 CD LYS A 16 9.791 2.154 -3.492 1.00 1.00 C ATOM 219 CE LYS A 16 10.193 0.701 -3.695 1.00 1.00 C ATOM 220 NZ LYS A 16 10.996 0.516 -4.935 1.00 1.00 N ATOM 0 H LYS A 16 5.810 3.401 -2.214 1.00 1.00 H new ATOM 0 HA LYS A 16 6.610 0.817 -1.795 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.997 3.486 -1.463 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.858 1.989 -1.164 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.779 1.413 -3.596 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.908 3.155 -3.736 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.046 2.731 -4.381 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.359 2.577 -2.664 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.769 0.360 -2.835 1.00 1.00 H new ATOM 0 HE3 LYS A 16 9.298 0.080 -3.746 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.250 -0.487 -5.038 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 10.437 0.817 -5.759 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.862 1.088 -4.876 1.00 1.00 H new ATOM 234 N ALA A 17 6.256 2.421 1.015 1.00 1.00 N ATOM 235 CA ALA A 17 6.240 2.263 2.462 1.00 1.00 C ATOM 236 C ALA A 17 5.304 1.137 2.874 1.00 1.00 C ATOM 237 O ALA A 17 5.705 0.215 3.585 1.00 1.00 O ATOM 238 CB ALA A 17 5.843 3.568 3.137 1.00 1.00 C ATOM 0 H ALA A 17 5.847 3.293 0.678 1.00 1.00 H new ATOM 0 HA ALA A 17 7.247 2.000 2.787 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.836 3.431 4.218 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.560 4.346 2.874 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.848 3.863 2.803 1.00 1.00 H new ATOM 244 N CYS A 18 4.060 1.204 2.414 1.00 1.00 N ATOM 245 CA CYS A 18 3.090 0.170 2.737 1.00 1.00 C ATOM 246 C CYS A 18 3.445 -1.123 2.023 1.00 1.00 C ATOM 247 O CYS A 18 3.162 -2.217 2.507 1.00 1.00 O ATOM 248 CB CYS A 18 1.687 0.610 2.341 1.00 1.00 C ATOM 249 SG CYS A 18 0.513 0.632 3.734 1.00 1.00 S ATOM 0 H CYS A 18 3.704 1.955 1.823 1.00 1.00 H new ATOM 0 HA CYS A 18 3.113 0.002 3.814 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.737 1.607 1.903 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.309 -0.059 1.568 1.00 1.00 H new ATOM 254 N GLU A 19 4.073 -0.981 0.865 1.00 1.00 N ATOM 255 CA GLU A 19 4.483 -2.130 0.067 1.00 1.00 C ATOM 256 C GLU A 19 5.311 -3.096 0.905 1.00 1.00 C ATOM 257 O GLU A 19 5.099 -4.308 0.872 1.00 1.00 O ATOM 258 CB GLU A 19 5.289 -1.672 -1.143 1.00 1.00 C ATOM 259 CG GLU A 19 4.444 -1.065 -2.239 1.00 1.00 C ATOM 260 CD GLU A 19 4.615 -1.766 -3.572 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.513 -1.367 -4.341 1.00 1.00 O ATOM 262 OE2 GLU A 19 3.849 -2.714 -3.846 1.00 1.00 O ATOM 0 H GLU A 19 4.311 -0.078 0.455 1.00 1.00 H new ATOM 0 HA GLU A 19 3.586 -2.645 -0.277 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.030 -0.941 -0.820 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.837 -2.523 -1.547 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.395 -1.104 -1.946 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.705 -0.013 -2.351 1.00 1.00 H new ATOM 269 N GLU A 20 6.251 -2.542 1.662 1.00 1.00 N ATOM 270 CA GLU A 20 7.113 -3.344 2.521 1.00 1.00 C ATOM 271 C GLU A 20 6.449 -3.588 3.873 1.00 1.00 C ATOM 272 O GLU A 20 6.630 -4.641 4.485 1.00 1.00 O ATOM 273 CB GLU A 20 8.461 -2.649 2.721 1.00 1.00 C ATOM 274 CG GLU A 20 9.189 -2.349 1.420 1.00 1.00 C ATOM 275 CD GLU A 20 10.325 -1.362 1.604 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.047 -0.148 1.699 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.493 -1.802 1.653 1.00 1.00 O ATOM 0 H GLU A 20 6.435 -1.539 1.698 1.00 1.00 H new ATOM 0 HA GLU A 20 7.278 -4.305 2.035 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.303 -1.716 3.263 1.00 1.00 H new ATOM 0 HB3 GLU A 20 9.095 -3.277 3.346 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.582 -3.277 1.005 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.480 -1.951 0.694 1.00 1.00 H new ATOM 284 N ALA A 21 5.681 -2.605 4.334 1.00 1.00 N ATOM 285 CA ALA A 21 4.990 -2.709 5.614 1.00 1.00 C ATOM 286 C ALA A 21 3.858 -3.733 5.558 1.00 1.00 C ATOM 287 O ALA A 21 3.450 -4.275 6.584 1.00 1.00 O ATOM 288 CB ALA A 21 4.452 -1.349 6.033 1.00 1.00 C ATOM 0 H ALA A 21 5.522 -1.727 3.839 1.00 1.00 H new ATOM 0 HA ALA A 21 5.711 -3.051 6.356 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.938 -1.440 6.990 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.278 -0.645 6.130 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.753 -0.986 5.279 1.00 1.00 H new ATOM 294 N CYS A 22 3.353 -3.992 4.354 1.00 1.00 N ATOM 295 CA CYS A 22 2.267 -4.950 4.170 1.00 1.00 C ATOM 296 C CYS A 22 2.707 -6.106 3.279 1.00 1.00 C ATOM 297 O CYS A 22 1.893 -6.714 2.585 1.00 1.00 O ATOM 298 CB CYS A 22 1.045 -4.261 3.563 1.00 1.00 C ATOM 299 SG CYS A 22 -0.544 -4.971 4.104 1.00 1.00 S ATOM 0 H CYS A 22 3.678 -3.552 3.493 1.00 1.00 H new ATOM 0 HA CYS A 22 2.000 -5.349 5.149 1.00 1.00 H new ATOM 0 HB2 CYS A 22 1.068 -3.203 3.826 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.108 -4.321 2.476 1.00 1.00 H new ATOM 304 N GLN A 23 4.001 -6.404 3.308 1.00 1.00 N ATOM 305 CA GLN A 23 4.561 -7.489 2.506 1.00 1.00 C ATOM 306 C GLN A 23 3.739 -8.766 2.658 1.00 1.00 C ATOM 307 O GLN A 23 3.491 -9.176 3.812 1.00 1.00 O ATOM 308 CB GLN A 23 6.011 -7.756 2.915 1.00 1.00 C ATOM 309 CG GLN A 23 7.017 -6.858 2.212 1.00 1.00 C ATOM 310 CD GLN A 23 8.267 -7.605 1.786 1.00 1.00 C ATOM 311 OE1 GLN A 23 8.816 -8.404 2.546 1.00 1.00 O ATOM 312 NE2 GLN A 23 8.723 -7.348 0.566 1.00 1.00 N ATOM 313 OXT GLN A 23 3.349 -9.346 1.623 1.00 1.00 O ATOM 0 H GLN A 23 4.685 -5.908 3.880 1.00 1.00 H new ATOM 0 HA GLN A 23 4.532 -7.183 1.460 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.107 -7.621 3.992 1.00 1.00 H new ATOM 0 HB3 GLN A 23 6.254 -8.797 2.701 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.549 -6.411 1.335 1.00 1.00 H new ATOM 0 HG3 GLN A 23 7.295 -6.040 2.877 1.00 1.00 H new ATOM 0 HE21 GLN A 23 8.236 -6.678 -0.030 1.00 1.00 H new ATOM 0 HE22 GLN A 23 9.560 -7.820 0.224 1.00 1.00 H new TER 322 GLN A 23