USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.011) USER MOD Single : A 4 GLN : amide:sc= -0.0293 X(o=-0.029,f=0) USER MOD Single : A 5 SER OG : rot -24:sc= 0.402! USER MOD Single : A 8 MET CE :methyl 145:sc= -0.077 (180deg=-0.339) USER MOD Single : A 10 ASN : amide:sc= -0.0702 K(o=-0.07,f=-2.5!) USER MOD Single : A 14 GLN : amide:sc= -7.83! C(o=-7.8!,f=-10!) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.517 F(o=-1.8,f=-0.52) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -45:sc= 0.328 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 7.217 -3.798 10.637 1.00 0.00 N ATOM 2 CA TRP A 1 7.152 -4.017 9.162 1.00 0.00 C ATOM 3 C TRP A 1 5.845 -3.446 8.606 1.00 0.00 C ATOM 4 O TRP A 1 4.777 -3.979 8.836 1.00 0.00 O ATOM 5 CB TRP A 1 7.196 -5.536 8.984 1.00 0.00 C ATOM 6 CG TRP A 1 6.918 -5.878 7.555 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.807 -6.509 7.109 1.00 0.00 C ATOM 8 CD2 TRP A 1 7.743 -5.624 6.381 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.895 -6.654 5.736 1.00 0.00 N ATOM 10 CE2 TRP A 1 7.070 -6.125 5.240 1.00 0.00 C ATOM 11 CE3 TRP A 1 8.996 -5.012 6.195 1.00 0.00 C ATOM 12 CZ2 TRP A 1 7.621 -6.023 3.963 1.00 0.00 C ATOM 13 CZ3 TRP A 1 9.553 -4.908 4.909 1.00 0.00 C ATOM 14 CH2 TRP A 1 8.866 -5.412 3.795 1.00 0.00 C ATOM 0 H1 TRP A 1 8.107 -4.188 11.007 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.176 -2.779 10.839 1.00 0.00 H new ATOM 0 H3 TRP A 1 6.414 -4.274 11.094 1.00 0.00 H new ATOM 0 HA TRP A 1 7.967 -3.524 8.632 1.00 0.00 H new ATOM 0 HB2 TRP A 1 8.173 -5.919 9.277 1.00 0.00 H new ATOM 0 HB3 TRP A 1 6.460 -6.011 9.633 1.00 0.00 H new ATOM 0 HD1 TRP A 1 4.986 -6.845 7.725 1.00 0.00 H new ATOM 0 HE1 TRP A 1 5.179 -7.098 5.160 1.00 0.00 H new ATOM 0 HE3 TRP A 1 9.533 -4.620 7.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 7.088 -6.414 3.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 10.516 -4.437 4.778 1.00 0.00 H new ATOM 0 HH2 TRP A 1 9.299 -5.328 2.809 1.00 0.00 H new ATOM 27 N CYS A 2 5.918 -2.362 7.880 1.00 0.00 N ATOM 28 CA CYS A 2 4.675 -1.760 7.319 1.00 0.00 C ATOM 29 C CYS A 2 5.022 -0.609 6.365 1.00 0.00 C ATOM 30 O CYS A 2 6.114 -0.077 6.392 1.00 0.00 O ATOM 31 CB CYS A 2 3.895 -1.275 8.549 1.00 0.00 C ATOM 32 SG CYS A 2 4.259 0.461 8.934 1.00 0.00 S ATOM 0 H CYS A 2 6.782 -1.869 7.652 1.00 0.00 H new ATOM 0 HA CYS A 2 4.089 -2.464 6.728 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.826 -1.392 8.371 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.145 -1.898 9.408 1.00 0.00 H new ATOM 37 N LYS A 3 4.101 -0.218 5.526 1.00 0.00 N ATOM 38 CA LYS A 3 4.386 0.897 4.582 1.00 0.00 C ATOM 39 C LYS A 3 3.639 2.155 5.023 1.00 0.00 C ATOM 40 O LYS A 3 2.457 2.118 5.303 1.00 0.00 O ATOM 41 CB LYS A 3 3.875 0.412 3.227 1.00 0.00 C ATOM 42 CG LYS A 3 5.009 -0.294 2.482 1.00 0.00 C ATOM 43 CD LYS A 3 5.235 0.390 1.132 1.00 0.00 C ATOM 44 CE LYS A 3 5.957 -0.572 0.186 1.00 0.00 C ATOM 45 NZ LYS A 3 7.379 -0.553 0.631 1.00 0.00 N ATOM 0 H LYS A 3 3.167 -0.622 5.454 1.00 0.00 H new ATOM 0 HA LYS A 3 5.445 1.151 4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.035 -0.269 3.365 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.509 1.255 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.923 -0.263 3.075 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.762 -1.345 2.333 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.280 0.692 0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.825 1.296 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.537 -1.576 0.248 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.863 -0.251 -0.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.949 -1.150 -0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.738 0.423 0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.444 -0.918 1.603 1.00 0.00 H new ATOM 59 N GLN A 4 4.315 3.267 5.080 1.00 0.00 N ATOM 60 CA GLN A 4 3.639 4.522 5.493 1.00 0.00 C ATOM 61 C GLN A 4 2.307 4.641 4.763 1.00 0.00 C ATOM 62 O GLN A 4 2.246 4.516 3.560 1.00 0.00 O ATOM 63 CB GLN A 4 4.585 5.626 5.042 1.00 0.00 C ATOM 64 CG GLN A 4 4.106 6.974 5.582 1.00 0.00 C ATOM 65 CD GLN A 4 4.909 7.337 6.832 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.783 8.179 6.784 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.648 6.733 7.959 1.00 0.00 N ATOM 0 H GLN A 4 5.306 3.359 4.858 1.00 0.00 H new ATOM 0 HA GLN A 4 3.433 4.565 6.563 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.594 5.420 5.398 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.630 5.656 3.953 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.227 7.746 4.822 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.044 6.925 5.821 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.914 6.026 8.001 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.178 6.968 8.798 1.00 0.00 H new ATOM 76 N SER A 5 1.240 4.883 5.464 1.00 0.00 N ATOM 77 CA SER A 5 -0.064 5.005 4.764 1.00 0.00 C ATOM 78 C SER A 5 0.000 6.179 3.789 1.00 0.00 C ATOM 79 O SER A 5 -0.168 7.325 4.155 1.00 0.00 O ATOM 80 CB SER A 5 -1.101 5.243 5.862 1.00 0.00 C ATOM 81 OG SER A 5 -1.240 6.638 6.089 1.00 0.00 O ATOM 0 H SER A 5 1.212 5.000 6.477 1.00 0.00 H new ATOM 0 HA SER A 5 -0.319 4.118 4.184 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.060 4.814 5.570 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.794 4.743 6.781 1.00 0.00 H new ATOM 0 HG SER A 5 -0.421 7.098 5.809 1.00 0.00 H new ATOM 87 N GLY A 6 0.259 5.890 2.548 1.00 0.00 N ATOM 88 CA GLY A 6 0.357 6.970 1.529 1.00 0.00 C ATOM 89 C GLY A 6 1.525 6.673 0.584 1.00 0.00 C ATOM 90 O GLY A 6 1.776 7.407 -0.352 1.00 0.00 O ATOM 0 H GLY A 6 0.408 4.946 2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.573 7.038 0.965 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.505 7.933 2.017 1.00 0.00 H new ATOM 94 N GLU A 7 2.240 5.600 0.812 1.00 0.00 N ATOM 95 CA GLU A 7 3.381 5.268 -0.090 1.00 0.00 C ATOM 96 C GLU A 7 2.867 4.540 -1.326 1.00 0.00 C ATOM 97 O GLU A 7 1.694 4.282 -1.458 1.00 0.00 O ATOM 98 CB GLU A 7 4.294 4.350 0.723 1.00 0.00 C ATOM 99 CG GLU A 7 5.072 5.179 1.746 1.00 0.00 C ATOM 100 CD GLU A 7 6.307 5.788 1.079 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.161 6.808 0.424 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.379 5.225 1.236 1.00 0.00 O ATOM 0 H GLU A 7 2.084 4.945 1.578 1.00 0.00 H new ATOM 0 HA GLU A 7 3.907 6.160 -0.429 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.702 3.588 1.231 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.985 3.828 0.061 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.437 5.968 2.148 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.372 4.552 2.586 1.00 0.00 H new ATOM 109 N MET A 8 3.738 4.203 -2.228 1.00 0.00 N ATOM 110 CA MET A 8 3.294 3.481 -3.457 1.00 0.00 C ATOM 111 C MET A 8 3.260 1.974 -3.186 1.00 0.00 C ATOM 112 O MET A 8 4.272 1.365 -2.897 1.00 0.00 O ATOM 113 CB MET A 8 4.345 3.819 -4.517 1.00 0.00 C ATOM 114 CG MET A 8 5.654 3.102 -4.186 1.00 0.00 C ATOM 115 SD MET A 8 7.034 3.971 -4.969 1.00 0.00 S ATOM 116 CE MET A 8 7.164 5.319 -3.770 1.00 0.00 C ATOM 0 H MET A 8 4.739 4.394 -2.173 1.00 0.00 H new ATOM 0 HA MET A 8 2.293 3.772 -3.777 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.992 3.517 -5.503 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.507 4.896 -4.553 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.799 3.067 -3.106 1.00 0.00 H new ATOM 0 HG3 MET A 8 5.614 2.071 -4.536 1.00 0.00 H new ATOM 0 HE1 MET A 8 8.210 5.599 -3.650 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.597 6.179 -4.126 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.763 4.992 -2.810 1.00 0.00 H new ATOM 126 N CYS A 9 2.107 1.363 -3.257 1.00 0.00 N ATOM 127 CA CYS A 9 2.035 -0.105 -2.982 1.00 0.00 C ATOM 128 C CYS A 9 1.515 -0.878 -4.186 1.00 0.00 C ATOM 129 O CYS A 9 1.364 -0.351 -5.272 1.00 0.00 O ATOM 130 CB CYS A 9 1.058 -0.253 -1.825 1.00 0.00 C ATOM 131 SG CYS A 9 -0.548 0.427 -2.297 1.00 0.00 S ATOM 0 H CYS A 9 1.220 1.809 -3.491 1.00 0.00 H new ATOM 0 HA CYS A 9 3.024 -0.503 -2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.954 -1.304 -1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.439 0.265 -0.945 1.00 0.00 H new ATOM 136 N ASN A 10 1.236 -2.133 -3.985 1.00 0.00 N ATOM 137 CA ASN A 10 0.718 -2.977 -5.098 1.00 0.00 C ATOM 138 C ASN A 10 -0.721 -3.405 -4.805 1.00 0.00 C ATOM 139 O ASN A 10 -1.067 -3.726 -3.685 1.00 0.00 O ATOM 140 CB ASN A 10 1.637 -4.197 -5.132 1.00 0.00 C ATOM 141 CG ASN A 10 2.860 -3.897 -6.002 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.904 -2.893 -6.684 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.863 -4.732 -6.003 1.00 0.00 N ATOM 0 H ASN A 10 1.345 -2.615 -3.093 1.00 0.00 H new ATOM 0 HA ASN A 10 0.709 -2.446 -6.050 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.952 -4.455 -4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.099 -5.059 -5.528 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.685 -4.542 -6.577 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.825 -5.575 -5.430 1.00 0.00 H new ATOM 150 N LEU A 11 -1.563 -3.415 -5.801 1.00 0.00 N ATOM 151 CA LEU A 11 -2.978 -3.827 -5.574 1.00 0.00 C ATOM 152 C LEU A 11 -3.097 -5.353 -5.630 1.00 0.00 C ATOM 153 O LEU A 11 -3.997 -5.891 -6.244 1.00 0.00 O ATOM 154 CB LEU A 11 -3.765 -3.185 -6.717 1.00 0.00 C ATOM 155 CG LEU A 11 -5.261 -3.254 -6.408 1.00 0.00 C ATOM 156 CD1 LEU A 11 -5.534 -2.601 -5.051 1.00 0.00 C ATOM 157 CD2 LEU A 11 -6.041 -2.511 -7.496 1.00 0.00 C ATOM 0 H LEU A 11 -1.334 -3.156 -6.761 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.350 -3.514 -4.598 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.457 -2.147 -6.847 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.552 -3.700 -7.654 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.577 -4.297 -6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.600 -2.650 -4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.979 -3.128 -4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.217 -1.558 -5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.108 -2.560 -7.277 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.723 -1.469 -7.524 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.848 -2.975 -8.463 1.00 0.00 H new ATOM 169 N LEU A 12 -2.195 -6.054 -4.997 1.00 0.00 N ATOM 170 CA LEU A 12 -2.260 -7.544 -5.020 1.00 0.00 C ATOM 171 C LEU A 12 -1.743 -8.130 -3.701 1.00 0.00 C ATOM 172 O LEU A 12 -2.220 -9.148 -3.241 1.00 0.00 O ATOM 173 CB LEU A 12 -1.360 -7.978 -6.181 1.00 0.00 C ATOM 174 CG LEU A 12 -0.131 -7.070 -6.269 1.00 0.00 C ATOM 175 CD1 LEU A 12 1.089 -7.899 -6.676 1.00 0.00 C ATOM 176 CD2 LEU A 12 -0.380 -5.981 -7.315 1.00 0.00 C ATOM 0 H LEU A 12 -1.418 -5.661 -4.466 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.284 -7.896 -5.145 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.047 -9.013 -6.040 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.918 -7.938 -7.117 1.00 0.00 H new ATOM 0 HG LEU A 12 0.052 -6.609 -5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.964 -7.252 -6.739 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.265 -8.677 -5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.908 -8.360 -7.647 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.494 -5.332 -7.380 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.562 -6.443 -8.285 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.249 -5.391 -7.026 1.00 0.00 H new ATOM 188 N ASP A 13 -0.772 -7.507 -3.090 1.00 0.00 N ATOM 189 CA ASP A 13 -0.238 -8.054 -1.809 1.00 0.00 C ATOM 190 C ASP A 13 0.556 -6.986 -1.048 1.00 0.00 C ATOM 191 O ASP A 13 1.654 -7.233 -0.590 1.00 0.00 O ATOM 192 CB ASP A 13 0.680 -9.202 -2.227 1.00 0.00 C ATOM 193 CG ASP A 13 0.087 -10.533 -1.760 1.00 0.00 C ATOM 194 OD1 ASP A 13 -0.708 -11.095 -2.495 1.00 0.00 O ATOM 195 OD2 ASP A 13 0.439 -10.968 -0.676 1.00 0.00 O ATOM 0 H ASP A 13 -0.328 -6.650 -3.419 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.036 -8.381 -1.142 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.802 -9.207 -3.310 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.671 -9.063 -1.796 1.00 0.00 H new ATOM 200 N GLN A 14 0.014 -5.806 -0.901 1.00 0.00 N ATOM 201 CA GLN A 14 0.757 -4.743 -0.159 1.00 0.00 C ATOM 202 C GLN A 14 0.602 -4.934 1.351 1.00 0.00 C ATOM 203 O GLN A 14 -0.326 -5.563 1.820 1.00 0.00 O ATOM 204 CB GLN A 14 0.121 -3.423 -0.575 1.00 0.00 C ATOM 205 CG GLN A 14 0.582 -2.319 0.392 1.00 0.00 C ATOM 206 CD GLN A 14 2.091 -2.101 0.257 1.00 0.00 C ATOM 207 OE1 GLN A 14 2.708 -1.507 1.119 1.00 0.00 O ATOM 208 NE2 GLN A 14 2.718 -2.557 -0.791 1.00 0.00 N ATOM 0 H GLN A 14 -0.902 -5.533 -1.258 1.00 0.00 H new ATOM 0 HA GLN A 14 1.822 -4.775 -0.387 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.407 -3.173 -1.596 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.966 -3.507 -0.560 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.052 -1.391 0.177 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.337 -2.596 1.417 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.203 -3.056 -1.516 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.724 -2.415 -0.886 1.00 0.00 H new ATOM 217 N ASN A 15 1.503 -4.377 2.112 1.00 0.00 N ATOM 218 CA ASN A 15 1.417 -4.500 3.593 1.00 0.00 C ATOM 219 C ASN A 15 1.406 -3.104 4.228 1.00 0.00 C ATOM 220 O ASN A 15 2.302 -2.740 4.966 1.00 0.00 O ATOM 221 CB ASN A 15 2.678 -5.263 4.000 1.00 0.00 C ATOM 222 CG ASN A 15 3.888 -4.672 3.272 1.00 0.00 C ATOM 223 OD1 ASN A 15 4.109 -5.001 2.029 1.00 0.00 O flip ATOM 224 ND2 ASN A 15 4.636 -3.902 3.841 1.00 0.00 N flip ATOM 0 H ASN A 15 2.299 -3.839 1.769 1.00 0.00 H new ATOM 0 HA ASN A 15 0.511 -5.011 3.919 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.822 -5.200 5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.572 -6.320 3.754 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.462 -3.646 4.813 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.438 -3.512 3.347 1.00 0.00 H new ATOM 231 N CYS A 16 0.402 -2.315 3.945 1.00 0.00 N ATOM 232 CA CYS A 16 0.349 -0.949 4.537 1.00 0.00 C ATOM 233 C CYS A 16 0.442 -1.043 6.062 1.00 0.00 C ATOM 234 O CYS A 16 0.360 -2.112 6.633 1.00 0.00 O ATOM 235 CB CYS A 16 -1.000 -0.369 4.113 1.00 0.00 C ATOM 236 SG CYS A 16 -1.149 -0.426 2.307 1.00 0.00 S ATOM 0 H CYS A 16 -0.378 -2.557 3.334 1.00 0.00 H new ATOM 0 HA CYS A 16 1.174 -0.321 4.200 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.811 -0.935 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.091 0.659 4.463 1.00 0.00 H new ATOM 241 N CYS A 17 0.630 0.063 6.722 1.00 0.00 N ATOM 242 CA CYS A 17 0.751 0.030 8.205 1.00 0.00 C ATOM 243 C CYS A 17 -0.611 -0.132 8.888 1.00 0.00 C ATOM 244 O CYS A 17 -0.735 -0.855 9.856 1.00 0.00 O ATOM 245 CB CYS A 17 1.389 1.368 8.580 1.00 0.00 C ATOM 246 SG CYS A 17 2.605 1.112 9.897 1.00 0.00 S ATOM 0 H CYS A 17 0.705 0.988 6.300 1.00 0.00 H new ATOM 0 HA CYS A 17 1.346 -0.822 8.534 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.870 1.810 7.708 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.622 2.068 8.910 1.00 0.00 H new ATOM 251 N ASP A 18 -1.629 0.533 8.421 1.00 0.00 N ATOM 252 CA ASP A 18 -2.956 0.392 9.095 1.00 0.00 C ATOM 253 C ASP A 18 -4.119 0.699 8.146 1.00 0.00 C ATOM 254 O ASP A 18 -5.054 1.384 8.510 1.00 0.00 O ATOM 255 CB ASP A 18 -2.923 1.412 10.236 1.00 0.00 C ATOM 256 CG ASP A 18 -2.479 0.722 11.526 1.00 0.00 C ATOM 257 OD1 ASP A 18 -2.654 -0.481 11.622 1.00 0.00 O ATOM 258 OD2 ASP A 18 -1.971 1.409 12.397 1.00 0.00 O ATOM 0 H ASP A 18 -1.606 1.159 7.616 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.116 -0.629 9.440 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.239 2.224 9.992 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.910 1.856 10.370 1.00 0.00 H new ATOM 263 N GLY A 19 -4.091 0.197 6.941 1.00 0.00 N ATOM 264 CA GLY A 19 -5.215 0.473 6.015 1.00 0.00 C ATOM 265 C GLY A 19 -5.282 -0.618 4.948 1.00 0.00 C ATOM 266 O GLY A 19 -5.466 -1.784 5.236 1.00 0.00 O ATOM 0 H GLY A 19 -3.344 -0.386 6.565 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.153 0.512 6.568 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.081 1.447 5.545 1.00 0.00 H new ATOM 270 N TYR A 20 -5.147 -0.231 3.718 1.00 0.00 N ATOM 271 CA TYR A 20 -5.210 -1.205 2.599 1.00 0.00 C ATOM 272 C TYR A 20 -4.596 -0.587 1.343 1.00 0.00 C ATOM 273 O TYR A 20 -4.705 0.601 1.116 1.00 0.00 O ATOM 274 CB TYR A 20 -6.702 -1.447 2.394 1.00 0.00 C ATOM 275 CG TYR A 20 -7.102 -2.758 3.030 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.286 -3.886 2.878 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.287 -2.844 3.772 1.00 0.00 C ATOM 278 CE1 TYR A 20 -6.656 -5.101 3.469 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.656 -4.059 4.362 1.00 0.00 C ATOM 280 CZ TYR A 20 -7.840 -5.187 4.211 1.00 0.00 C ATOM 281 OH TYR A 20 -8.203 -6.384 4.793 1.00 0.00 O ATOM 0 H TYR A 20 -4.993 0.736 3.434 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.665 -2.126 2.806 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.275 -0.630 2.832 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.934 -1.464 1.329 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.372 -3.819 2.306 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.916 -1.974 3.889 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.028 -5.972 3.352 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.570 -4.126 4.934 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.050 -6.271 5.272 1.00 0.00 H new ATOM 291 N CYS A 21 -3.962 -1.367 0.515 1.00 0.00 N ATOM 292 CA CYS A 21 -3.376 -0.782 -0.720 1.00 0.00 C ATOM 293 C CYS A 21 -4.450 -0.648 -1.796 1.00 0.00 C ATOM 294 O CYS A 21 -4.879 -1.618 -2.386 1.00 0.00 O ATOM 295 CB CYS A 21 -2.303 -1.761 -1.173 1.00 0.00 C ATOM 296 SG CYS A 21 -1.638 -1.209 -2.762 1.00 0.00 S ATOM 0 H CYS A 21 -3.825 -2.370 0.637 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.965 0.211 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.507 -1.818 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.722 -2.763 -1.268 1.00 0.00 H new ATOM 301 N ILE A 22 -4.882 0.551 -2.060 1.00 0.00 N ATOM 302 CA ILE A 22 -5.919 0.751 -3.103 1.00 0.00 C ATOM 303 C ILE A 22 -5.328 1.554 -4.257 1.00 0.00 C ATOM 304 O ILE A 22 -4.508 2.423 -4.053 1.00 0.00 O ATOM 305 CB ILE A 22 -7.046 1.516 -2.409 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.515 2.849 -1.837 1.00 0.00 C ATOM 307 CG2 ILE A 22 -7.624 0.638 -1.292 1.00 0.00 C ATOM 308 CD1 ILE A 22 -7.246 3.209 -0.536 1.00 0.00 C ATOM 0 H ILE A 22 -4.561 1.401 -1.597 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.285 -0.186 -3.523 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.831 1.750 -3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.444 2.769 -1.649 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.651 3.645 -2.569 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.429 1.173 -0.789 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.014 -0.286 -1.720 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.840 0.402 -0.572 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.857 4.151 -0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.313 3.311 -0.734 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.087 2.421 0.200 1.00 0.00 H new ATOM 320 N VAL A 23 -5.718 1.253 -5.466 1.00 0.00 N ATOM 321 CA VAL A 23 -5.154 1.985 -6.636 1.00 0.00 C ATOM 322 C VAL A 23 -3.636 1.777 -6.685 1.00 0.00 C ATOM 323 O VAL A 23 -3.146 0.878 -7.337 1.00 0.00 O ATOM 324 CB VAL A 23 -5.504 3.458 -6.407 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.956 4.295 -7.563 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.025 3.616 -6.342 1.00 0.00 C ATOM 0 H VAL A 23 -6.403 0.532 -5.694 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.557 1.632 -7.585 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.062 3.796 -5.470 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.204 5.344 -7.402 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.873 4.182 -7.613 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.400 3.957 -8.499 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.275 4.664 -6.179 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.466 3.279 -7.280 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.418 3.017 -5.521 1.00 0.00 H new ATOM 336 N LEU A 24 -2.890 2.591 -5.992 1.00 0.00 N ATOM 337 CA LEU A 24 -1.407 2.431 -5.989 1.00 0.00 C ATOM 338 C LEU A 24 -0.812 3.129 -4.779 1.00 0.00 C ATOM 339 O LEU A 24 0.341 3.513 -4.770 1.00 0.00 O ATOM 340 CB LEU A 24 -0.930 3.087 -7.279 1.00 0.00 C ATOM 341 CG LEU A 24 -0.647 2.005 -8.316 1.00 0.00 C ATOM 342 CD1 LEU A 24 -1.276 2.403 -9.650 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.867 1.855 -8.477 1.00 0.00 C ATOM 0 H LEU A 24 -3.243 3.362 -5.426 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.104 1.385 -5.935 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.687 3.776 -7.652 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.030 3.673 -7.092 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.074 1.056 -7.991 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.074 1.631 -10.392 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.353 2.514 -9.526 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.850 3.348 -9.986 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.080 1.083 -9.217 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.293 2.802 -8.808 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.308 1.573 -7.521 1.00 0.00 H new ATOM 355 N VAL A 25 -1.589 3.291 -3.755 1.00 0.00 N ATOM 356 CA VAL A 25 -1.066 3.963 -2.539 1.00 0.00 C ATOM 357 C VAL A 25 -1.637 3.322 -1.270 1.00 0.00 C ATOM 358 O VAL A 25 -2.794 2.942 -1.206 1.00 0.00 O ATOM 359 CB VAL A 25 -1.496 5.437 -2.632 1.00 0.00 C ATOM 360 CG1 VAL A 25 -0.294 6.289 -3.041 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.620 5.622 -3.662 1.00 0.00 C ATOM 0 H VAL A 25 -2.562 2.989 -3.704 1.00 0.00 H new ATOM 0 HA VAL A 25 0.019 3.869 -2.484 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.867 5.749 -1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.595 7.334 -3.108 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.495 6.186 -2.297 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.076 5.955 -4.011 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.904 6.674 -3.706 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.272 5.299 -4.643 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.484 5.025 -3.369 1.00 0.00 H new ATOM 371 N CYS A 26 -0.819 3.209 -0.261 1.00 0.00 N ATOM 372 CA CYS A 26 -1.270 2.609 1.029 1.00 0.00 C ATOM 373 C CYS A 26 -2.139 3.607 1.803 1.00 0.00 C ATOM 374 O CYS A 26 -1.809 4.772 1.910 1.00 0.00 O ATOM 375 CB CYS A 26 0.019 2.328 1.805 1.00 0.00 C ATOM 376 SG CYS A 26 0.469 0.582 1.637 1.00 0.00 S ATOM 0 H CYS A 26 0.155 3.510 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.867 1.710 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.825 2.958 1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.117 2.578 2.857 1.00 0.00 H new ATOM 381 N THR A 27 -3.241 3.166 2.349 1.00 0.00 N ATOM 382 CA THR A 27 -4.110 4.103 3.120 1.00 0.00 C ATOM 383 C THR A 27 -4.236 3.637 4.574 1.00 0.00 C ATOM 384 O THR A 27 -3.518 2.723 4.946 1.00 0.00 O ATOM 385 CB THR A 27 -5.472 4.074 2.412 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.274 5.145 2.893 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.189 2.747 2.679 1.00 0.00 C ATOM 388 OXT THR A 27 -5.046 4.202 5.290 1.00 0.00 O ATOM 0 H THR A 27 -3.576 2.204 2.295 1.00 0.00 H new ATOM 0 HA THR A 27 -3.699 5.112 3.150 1.00 0.00 H new ATOM 0 HB THR A 27 -5.312 4.178 1.339 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.214 5.186 3.870 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.152 2.745 2.169 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.580 1.923 2.307 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.346 2.627 3.751 1.00 0.00 H new TER 396 THR A 27