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= -0.766 K(o=-0.77,f=-0.11) USER MOD Single : A 1 ASN N :NH3+ 144:sc= 0.0439 (180deg=-0.261) USER MOD Single : A 10 GLN : amide:sc= -1.09 X(o=-1.1,f=-1.1!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.004) 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= -0.385 X(o=-0.38,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -3.252 -5.852 -7.227 1.00 1.00 N ATOM 2 CA ASN A 1 -2.704 -5.258 -5.978 1.00 1.00 C ATOM 3 C ASN A 1 -3.473 -5.742 -4.753 1.00 1.00 C ATOM 4 O ASN A 1 -4.575 -6.275 -4.870 1.00 1.00 O ATOM 5 CB ASN A 1 -2.791 -3.733 -6.085 1.00 1.00 C ATOM 6 CG ASN A 1 -4.173 -3.260 -6.492 1.00 1.00 C ATOM 7 OD1 ASN A 1 -4.395 -2.864 -7.635 1.00 1.00 O ATOM 8 ND2 ASN A 1 -5.111 -3.296 -5.552 1.00 1.00 N ATOM 0 H1 ASN A 1 -3.200 -5.153 -7.995 1.00 1.00 H new ATOM 0 H2 ASN A 1 -2.696 -6.692 -7.485 1.00 1.00 H new ATOM 0 H3 ASN A 1 -4.243 -6.127 -7.075 1.00 1.00 H new ATOM 0 HA ASN A 1 -1.666 -5.570 -5.859 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -2.526 -3.288 -5.126 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -2.060 -3.380 -6.813 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -6.059 -2.988 -5.766 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -4.883 -3.632 -4.616 1.00 1.00 H new ATOM 17 N ASP A 2 -2.882 -5.550 -3.578 1.00 1.00 N ATOM 18 CA ASP A 2 -3.511 -5.965 -2.329 1.00 1.00 C ATOM 19 C ASP A 2 -4.343 -4.828 -1.739 1.00 1.00 C ATOM 20 O ASP A 2 -3.931 -3.668 -1.769 1.00 1.00 O ATOM 21 CB ASP A 2 -2.450 -6.412 -1.322 1.00 1.00 C ATOM 22 CG ASP A 2 -1.624 -7.576 -1.833 1.00 1.00 C ATOM 23 OD1 ASP A 2 -0.684 -7.338 -2.619 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.916 -8.727 -1.446 1.00 1.00 O ATOM 0 H ASP A 2 -1.969 -5.110 -3.465 1.00 1.00 H new ATOM 0 HA ASP A 2 -4.172 -6.805 -2.544 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.791 -5.574 -1.096 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -2.936 -6.696 -0.388 1.00 1.00 H new ATOM 29 N PRO A 3 -5.528 -5.145 -1.188 1.00 1.00 N ATOM 30 CA PRO A 3 -6.411 -4.141 -0.588 1.00 1.00 C ATOM 31 C PRO A 3 -5.704 -3.321 0.472 1.00 1.00 C ATOM 32 O PRO A 3 -5.918 -2.117 0.593 1.00 1.00 O ATOM 33 CB PRO A 3 -7.545 -4.966 0.036 1.00 1.00 C ATOM 34 CG PRO A 3 -7.048 -6.374 0.058 1.00 1.00 C ATOM 35 CD PRO A 3 -6.099 -6.495 -1.098 1.00 1.00 C ATOM 0 HA PRO A 3 -6.761 -3.419 -1.326 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.777 -4.616 1.042 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.460 -4.882 -0.550 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.546 -6.596 1.000 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -7.872 -7.080 -0.038 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.332 -7.248 -0.916 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -6.613 -6.780 -2.016 1.00 1.00 H new ATOM 43 N CYS A 4 -4.855 -3.986 1.232 1.00 1.00 N ATOM 44 CA CYS A 4 -4.093 -3.331 2.289 1.00 1.00 C ATOM 45 C CYS A 4 -3.268 -2.186 1.714 1.00 1.00 C ATOM 46 O CYS A 4 -3.569 -1.011 1.940 1.00 1.00 O ATOM 47 CB CYS A 4 -3.189 -4.353 2.993 1.00 1.00 C ATOM 48 SG CYS A 4 -1.767 -3.637 3.889 1.00 1.00 S ATOM 0 H CYS A 4 -4.672 -4.985 1.140 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.785 -2.917 3.022 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.793 -4.925 3.698 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -2.814 -5.057 2.250 1.00 1.00 H new ATOM 53 N GLU A 5 -2.235 -2.538 0.960 1.00 1.00 N ATOM 54 CA GLU A 5 -1.374 -1.543 0.341 1.00 1.00 C ATOM 55 C GLU A 5 -2.208 -0.517 -0.417 1.00 1.00 C ATOM 56 O GLU A 5 -1.845 0.656 -0.497 1.00 1.00 O ATOM 57 CB GLU A 5 -0.377 -2.224 -0.598 1.00 1.00 C ATOM 58 CG GLU A 5 0.723 -2.976 0.130 1.00 1.00 C ATOM 59 CD GLU A 5 1.268 -4.138 -0.678 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.389 -3.998 -1.914 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.574 -5.188 -0.075 1.00 1.00 O ATOM 0 H GLU A 5 -1.974 -3.504 0.763 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.819 -1.023 1.122 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.914 -2.918 -1.244 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.074 -1.471 -1.244 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.535 -2.288 0.363 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.337 -3.348 1.079 1.00 1.00 H new ATOM 68 N GLU A 6 -3.337 -0.966 -0.959 1.00 1.00 N ATOM 69 CA GLU A 6 -4.232 -0.084 -1.699 1.00 1.00 C ATOM 70 C GLU A 6 -4.935 0.889 -0.760 1.00 1.00 C ATOM 71 O GLU A 6 -5.136 2.060 -1.092 1.00 1.00 O ATOM 72 CB GLU A 6 -5.268 -0.904 -2.471 1.00 1.00 C ATOM 73 CG GLU A 6 -5.711 -0.255 -3.770 1.00 1.00 C ATOM 74 CD GLU A 6 -7.058 0.430 -3.648 1.00 1.00 C ATOM 75 OE1 GLU A 6 -8.065 -0.276 -3.431 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.106 1.672 -3.771 1.00 1.00 O ATOM 0 H GLU A 6 -3.653 -1.934 -0.899 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.633 0.490 -2.406 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -4.851 -1.887 -2.689 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.141 -1.061 -1.837 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -4.963 0.474 -4.081 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.762 -1.013 -4.552 1.00 1.00 H new ATOM 83 N VAL A 7 -5.304 0.394 0.417 1.00 1.00 N ATOM 84 CA VAL A 7 -5.984 1.207 1.412 1.00 1.00 C ATOM 85 C VAL A 7 -5.063 2.294 1.933 1.00 1.00 C ATOM 86 O VAL A 7 -5.493 3.420 2.183 1.00 1.00 O ATOM 87 CB VAL A 7 -6.491 0.350 2.586 1.00 1.00 C ATOM 88 CG1 VAL A 7 -7.006 1.224 3.723 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.572 -0.614 2.118 1.00 1.00 C ATOM 0 H VAL A 7 -5.141 -0.571 0.703 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.844 1.668 0.926 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.650 -0.231 2.965 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -7.357 0.591 4.538 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -6.201 1.865 4.083 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.829 1.842 3.363 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.918 -1.211 2.962 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.409 -0.050 1.706 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.165 -1.272 1.351 1.00 1.00 H new ATOM 99 N CYS A 8 -3.791 1.955 2.086 1.00 1.00 N ATOM 100 CA CYS A 8 -2.812 2.924 2.571 1.00 1.00 C ATOM 101 C CYS A 8 -2.202 3.706 1.412 1.00 1.00 C ATOM 102 O CYS A 8 -1.645 4.786 1.609 1.00 1.00 O ATOM 103 CB CYS A 8 -1.712 2.250 3.396 1.00 1.00 C ATOM 104 SG CYS A 8 -1.289 0.559 2.878 1.00 1.00 S ATOM 0 H CYS A 8 -3.413 1.029 1.885 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.340 3.620 3.223 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.813 2.865 3.346 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.025 2.227 4.440 1.00 1.00 H new ATOM 109 N ILE A 9 -2.323 3.168 0.202 1.00 1.00 N ATOM 110 CA ILE A 9 -1.795 3.835 -0.978 1.00 1.00 C ATOM 111 C ILE A 9 -2.697 5.002 -1.370 1.00 1.00 C ATOM 112 O ILE A 9 -2.220 6.064 -1.772 1.00 1.00 O ATOM 113 CB ILE A 9 -1.642 2.858 -2.162 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.269 2.199 -2.097 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.827 3.567 -3.500 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.240 0.816 -2.687 1.00 1.00 C ATOM 0 H ILE A 9 -2.781 2.276 0.016 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.804 4.214 -0.731 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.419 2.097 -2.086 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.451 2.825 -2.623 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.052 2.149 -1.057 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.712 2.848 -4.311 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.823 4.008 -3.544 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.078 4.352 -3.602 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.767 0.407 -2.607 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.936 0.175 -2.146 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.531 0.862 -3.737 1.00 1.00 H new ATOM 128 N GLN A 10 -4.005 4.795 -1.243 1.00 1.00 N ATOM 129 CA GLN A 10 -4.978 5.828 -1.578 1.00 1.00 C ATOM 130 C GLN A 10 -5.297 6.708 -0.369 1.00 1.00 C ATOM 131 O GLN A 10 -6.165 7.578 -0.440 1.00 1.00 O ATOM 132 CB GLN A 10 -6.265 5.190 -2.105 1.00 1.00 C ATOM 133 CG GLN A 10 -6.130 4.606 -3.501 1.00 1.00 C ATOM 134 CD GLN A 10 -7.443 4.601 -4.259 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.341 3.811 -3.963 1.00 1.00 O ATOM 136 NE2 GLN A 10 -7.563 5.485 -5.242 1.00 1.00 N ATOM 0 H GLN A 10 -4.414 3.922 -0.911 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.540 6.458 -2.352 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.576 4.402 -1.420 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.056 5.940 -2.109 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -5.393 5.181 -4.062 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -5.752 3.586 -3.429 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -6.794 6.121 -5.453 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.425 5.529 -5.786 1.00 1.00 H new ATOM 145 N HIS A 11 -4.600 6.478 0.744 1.00 1.00 N ATOM 146 CA HIS A 11 -4.829 7.257 1.959 1.00 1.00 C ATOM 147 C HIS A 11 -3.568 7.998 2.389 1.00 1.00 C ATOM 148 O HIS A 11 -3.633 9.143 2.836 1.00 1.00 O ATOM 149 CB HIS A 11 -5.306 6.345 3.090 1.00 1.00 C ATOM 150 CG HIS A 11 -6.789 6.142 3.113 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.541 6.216 4.266 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.662 5.868 2.114 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.811 5.994 3.977 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.911 5.782 2.678 1.00 1.00 N ATOM 0 H HIS A 11 -3.877 5.763 0.829 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.600 7.996 1.741 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.817 5.376 2.994 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.991 6.768 4.044 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.421 5.741 1.069 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.628 5.987 4.683 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.776 5.586 2.175 1.00 1.00 H new ATOM 163 N THR A 12 -2.425 7.336 2.263 1.00 1.00 N ATOM 164 CA THR A 12 -1.151 7.933 2.651 1.00 1.00 C ATOM 165 C THR A 12 -0.297 8.257 1.430 1.00 1.00 C ATOM 166 O THR A 12 0.445 9.239 1.424 1.00 1.00 O ATOM 167 CB THR A 12 -0.388 6.988 3.582 1.00 1.00 C ATOM 168 OG1 THR A 12 -1.168 6.666 4.721 1.00 1.00 O ATOM 169 CG2 THR A 12 0.925 7.558 4.071 1.00 1.00 C ATOM 0 H THR A 12 -2.353 6.387 1.896 1.00 1.00 H new ATOM 0 HA THR A 12 -1.364 8.865 3.175 1.00 1.00 H new ATOM 0 HB THR A 12 -0.179 6.102 2.983 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.663 6.060 5.302 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.413 6.837 4.726 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.570 7.769 3.218 1.00 1.00 H new ATOM 0 HG23 THR A 12 0.739 8.480 4.622 1.00 1.00 H new ATOM 177 N GLY A 13 -0.402 7.424 0.400 1.00 1.00 N ATOM 178 CA GLY A 13 0.369 7.636 -0.804 1.00 1.00 C ATOM 179 C GLY A 13 1.684 6.880 -0.793 1.00 1.00 C ATOM 180 O GLY A 13 2.241 6.577 -1.848 1.00 1.00 O ATOM 0 H GLY A 13 -1.010 6.605 0.381 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.219 7.324 -1.667 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.567 8.701 -0.922 1.00 1.00 H new ATOM 184 N ASP A 14 2.177 6.570 0.404 1.00 1.00 N ATOM 185 CA ASP A 14 3.430 5.838 0.554 1.00 1.00 C ATOM 186 C ASP A 14 3.274 4.413 0.048 1.00 1.00 C ATOM 187 O ASP A 14 3.173 3.461 0.823 1.00 1.00 O ATOM 188 CB ASP A 14 3.856 5.837 2.013 1.00 1.00 C ATOM 189 CG ASP A 14 5.191 6.522 2.232 1.00 1.00 C ATOM 190 OD1 ASP A 14 6.117 6.290 1.425 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.310 7.293 3.207 1.00 1.00 O ATOM 0 H ASP A 14 1.726 6.815 1.285 1.00 1.00 H new ATOM 0 HA ASP A 14 4.200 6.331 -0.039 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.093 6.336 2.610 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.917 4.809 2.369 1.00 1.00 H new ATOM 196 N VAL A 15 3.247 4.291 -1.262 1.00 1.00 N ATOM 197 CA VAL A 15 3.093 3.004 -1.919 1.00 1.00 C ATOM 198 C VAL A 15 4.197 2.034 -1.523 1.00 1.00 C ATOM 199 O VAL A 15 3.958 1.080 -0.785 1.00 1.00 O ATOM 200 CB VAL A 15 3.084 3.170 -3.445 1.00 1.00 C ATOM 201 CG1 VAL A 15 2.889 1.830 -4.144 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.013 4.165 -3.872 1.00 1.00 C ATOM 0 H VAL A 15 3.331 5.079 -1.904 1.00 1.00 H new ATOM 0 HA VAL A 15 2.138 2.592 -1.593 1.00 1.00 H new ATOM 0 HB VAL A 15 4.055 3.563 -3.745 1.00 1.00 H new ATOM 0 HG11 VAL A 15 2.887 1.980 -5.224 1.00 1.00 H new ATOM 0 HG12 VAL A 15 3.702 1.156 -3.873 1.00 1.00 H new ATOM 0 HG13 VAL A 15 1.939 1.394 -3.836 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.024 4.268 -4.957 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.035 3.807 -3.551 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.213 5.134 -3.414 1.00 1.00 H new ATOM 212 N LYS A 16 5.400 2.280 -2.019 1.00 1.00 N ATOM 213 CA LYS A 16 6.542 1.420 -1.718 1.00 1.00 C ATOM 214 C LYS A 16 6.654 1.162 -0.219 1.00 1.00 C ATOM 215 O LYS A 16 7.164 0.125 0.205 1.00 1.00 O ATOM 216 CB LYS A 16 7.835 2.048 -2.239 1.00 1.00 C ATOM 217 CG LYS A 16 8.031 3.490 -1.801 1.00 1.00 C ATOM 218 CD LYS A 16 8.921 3.581 -0.571 1.00 1.00 C ATOM 219 CE LYS A 16 10.351 3.937 -0.944 1.00 1.00 C ATOM 220 NZ LYS A 16 10.623 5.392 -0.781 1.00 1.00 N ATOM 0 H LYS A 16 5.614 3.067 -2.632 1.00 1.00 H new ATOM 0 HA LYS A 16 6.384 0.465 -2.219 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.682 1.454 -1.895 1.00 1.00 H new ATOM 0 HB3 LYS A 16 7.837 2.004 -3.328 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.475 4.062 -2.616 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.062 3.941 -1.585 1.00 1.00 H new ATOM 0 HD2 LYS A 16 8.524 4.332 0.112 1.00 1.00 H new ATOM 0 HD3 LYS A 16 8.908 2.629 -0.040 1.00 1.00 H new ATOM 0 HE2 LYS A 16 11.041 3.367 -0.322 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.539 3.646 -1.977 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.609 5.593 -1.046 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 9.982 5.936 -1.394 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.468 5.665 0.210 1.00 1.00 H new ATOM 234 N ALA A 17 6.169 2.107 0.579 1.00 1.00 N ATOM 235 CA ALA A 17 6.215 1.971 2.026 1.00 1.00 C ATOM 236 C ALA A 17 5.305 0.845 2.493 1.00 1.00 C ATOM 237 O ALA A 17 5.748 -0.082 3.174 1.00 1.00 O ATOM 238 CB ALA A 17 5.835 3.281 2.699 1.00 1.00 C ATOM 0 H ALA A 17 5.741 2.972 0.248 1.00 1.00 H new ATOM 0 HA ALA A 17 7.237 1.722 2.311 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.875 3.159 3.781 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.533 4.062 2.396 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.824 3.562 2.403 1.00 1.00 H new ATOM 244 N CYS A 18 4.035 0.916 2.113 1.00 1.00 N ATOM 245 CA CYS A 18 3.085 -0.118 2.492 1.00 1.00 C ATOM 246 C CYS A 18 3.393 -1.407 1.750 1.00 1.00 C ATOM 247 O CYS A 18 3.134 -2.502 2.244 1.00 1.00 O ATOM 248 CB CYS A 18 1.660 0.326 2.193 1.00 1.00 C ATOM 249 SG CYS A 18 0.563 0.273 3.647 1.00 1.00 S ATOM 0 H CYS A 18 3.644 1.671 1.549 1.00 1.00 H new ATOM 0 HA CYS A 18 3.176 -0.293 3.564 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.679 1.342 1.799 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.246 -0.311 1.412 1.00 1.00 H new ATOM 254 N GLU A 19 3.955 -1.259 0.560 1.00 1.00 N ATOM 255 CA GLU A 19 4.319 -2.403 -0.269 1.00 1.00 C ATOM 256 C GLU A 19 5.177 -3.382 0.521 1.00 1.00 C ATOM 257 O GLU A 19 4.953 -4.592 0.489 1.00 1.00 O ATOM 258 CB GLU A 19 5.071 -1.938 -1.509 1.00 1.00 C ATOM 259 CG GLU A 19 4.182 -1.325 -2.564 1.00 1.00 C ATOM 260 CD GLU A 19 4.290 -2.026 -3.904 1.00 1.00 C ATOM 261 OE1 GLU A 19 3.562 -3.019 -4.116 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.102 -1.582 -4.743 1.00 1.00 O ATOM 0 H GLU A 19 4.171 -0.353 0.143 1.00 1.00 H new ATOM 0 HA GLU A 19 3.404 -2.909 -0.578 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.825 -1.209 -1.213 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.601 -2.787 -1.941 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.147 -1.358 -2.224 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.444 -0.274 -2.687 1.00 1.00 H new ATOM 269 N GLU A 20 6.156 -2.842 1.237 1.00 1.00 N ATOM 270 CA GLU A 20 7.050 -3.655 2.049 1.00 1.00 C ATOM 271 C GLU A 20 6.442 -3.915 3.423 1.00 1.00 C ATOM 272 O GLU A 20 6.616 -4.990 3.996 1.00 1.00 O ATOM 273 CB GLU A 20 8.407 -2.965 2.201 1.00 1.00 C ATOM 274 CG GLU A 20 9.268 -3.032 0.951 1.00 1.00 C ATOM 275 CD GLU A 20 10.484 -2.130 1.030 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.344 -0.919 0.756 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.576 -2.634 1.367 1.00 1.00 O ATOM 0 H GLU A 20 6.350 -1.841 1.271 1.00 1.00 H new ATOM 0 HA GLU A 20 7.193 -4.611 1.545 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.246 -1.920 2.465 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.947 -3.424 3.029 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.593 -4.060 0.793 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.668 -2.751 0.086 1.00 1.00 H new ATOM 284 N ALA A 21 5.727 -2.922 3.945 1.00 1.00 N ATOM 285 CA ALA A 21 5.091 -3.044 5.252 1.00 1.00 C ATOM 286 C ALA A 21 3.962 -4.072 5.228 1.00 1.00 C ATOM 287 O ALA A 21 3.601 -4.634 6.261 1.00 1.00 O ATOM 288 CB ALA A 21 4.565 -1.691 5.709 1.00 1.00 C ATOM 0 H ALA A 21 5.574 -2.025 3.483 1.00 1.00 H new ATOM 0 HA ALA A 21 5.843 -3.391 5.961 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.093 -1.795 6.686 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.392 -0.984 5.779 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.833 -1.323 4.990 1.00 1.00 H new ATOM 294 N CYS A 22 3.409 -4.316 4.042 1.00 1.00 N ATOM 295 CA CYS A 22 2.323 -5.277 3.888 1.00 1.00 C ATOM 296 C CYS A 22 2.734 -6.417 2.962 1.00 1.00 C ATOM 297 O CYS A 22 1.896 -7.020 2.291 1.00 1.00 O ATOM 298 CB CYS A 22 1.071 -4.588 3.342 1.00 1.00 C ATOM 299 SG CYS A 22 -0.484 -5.199 4.073 1.00 1.00 S ATOM 0 H CYS A 22 3.696 -3.861 3.175 1.00 1.00 H new ATOM 0 HA CYS A 22 2.099 -5.691 4.871 1.00 1.00 H new ATOM 0 HB2 CYS A 22 1.150 -3.516 3.523 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.033 -4.727 2.262 1.00 1.00 H new ATOM 304 N GLN A 23 4.031 -6.707 2.932 1.00 1.00 N ATOM 305 CA GLN A 23 4.562 -7.775 2.090 1.00 1.00 C ATOM 306 C GLN A 23 3.837 -9.092 2.354 1.00 1.00 C ATOM 307 O GLN A 23 2.975 -9.468 1.532 1.00 1.00 O ATOM 308 CB GLN A 23 6.063 -7.946 2.337 1.00 1.00 C ATOM 309 CG GLN A 23 6.934 -7.245 1.306 1.00 1.00 C ATOM 310 CD GLN A 23 7.813 -8.207 0.531 1.00 1.00 C ATOM 311 OE1 GLN A 23 8.983 -7.927 0.275 1.00 1.00 O ATOM 312 NE2 GLN A 23 7.251 -9.350 0.153 1.00 1.00 N ATOM 313 OXT GLN A 23 4.138 -9.737 3.381 1.00 1.00 O ATOM 0 H GLN A 23 4.736 -6.216 3.482 1.00 1.00 H new ATOM 0 HA GLN A 23 4.400 -7.497 1.049 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.306 -7.561 3.327 1.00 1.00 H new ATOM 0 HB3 GLN A 23 6.303 -9.009 2.341 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.297 -6.699 0.609 1.00 1.00 H new ATOM 0 HG3 GLN A 23 7.562 -6.509 1.807 1.00 1.00 H new ATOM 0 HE21 GLN A 23 6.277 -9.541 0.387 1.00 1.00 H new ATOM 0 HE22 GLN A 23 7.794 -10.036 -0.371 1.00 1.00 H new TER 322 GLN A 23