USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 THR N :NH3+ -138:sc= 0.196 (180deg=-0.195) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0993 USER MOD Single : A 6 LYS NZ :NH3+ 172:sc= 1.28 (180deg=1.21) USER MOD Single : A 9 THR OG1 : rot -42:sc= 0.581 USER MOD Single : A 14 SER OG : rot -57:sc= 0.49 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.404 K(o=-0.4,f=-2.7) USER MOD Single : A 25 ASN : amide:sc= -0.0612 K(o=-0.061,f=-1.1) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.987 -1.964 9.166 1.00 0.00 N ATOM 2 CA THR A 1 -10.189 -2.548 8.598 1.00 0.00 C ATOM 3 C THR A 1 -9.830 -3.743 7.701 1.00 0.00 C ATOM 4 O THR A 1 -8.712 -3.819 7.186 1.00 0.00 O ATOM 5 CB THR A 1 -10.917 -1.451 7.805 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.987 -0.744 7.007 1.00 0.00 O ATOM 7 CG2 THR A 1 -11.594 -0.460 8.756 1.00 0.00 C ATOM 0 H1 THR A 1 -9.153 -1.731 10.166 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.204 -2.644 9.095 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.742 -1.098 8.645 1.00 0.00 H new ATOM 0 HA THR A 1 -10.842 -2.924 9.385 1.00 0.00 H new ATOM 0 HB THR A 1 -11.672 -1.925 7.177 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.454 -0.046 6.501 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.104 0.309 8.177 1.00 0.00 H new ATOM 0 HG22 THR A 1 -12.319 -0.988 9.376 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.842 0.005 9.393 1.00 0.00 H new ATOM 15 N PRO A 2 -10.761 -4.691 7.490 1.00 0.00 N ATOM 16 CA PRO A 2 -10.538 -5.838 6.622 1.00 0.00 C ATOM 17 C PRO A 2 -10.569 -5.402 5.152 1.00 0.00 C ATOM 18 O PRO A 2 -11.504 -5.711 4.416 1.00 0.00 O ATOM 19 CB PRO A 2 -11.652 -6.828 6.982 1.00 0.00 C ATOM 20 CG PRO A 2 -12.800 -5.911 7.407 1.00 0.00 C ATOM 21 CD PRO A 2 -12.072 -4.768 8.115 1.00 0.00 C ATOM 0 HA PRO A 2 -9.561 -6.301 6.760 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.927 -7.453 6.132 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.352 -7.499 7.787 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -13.374 -5.557 6.551 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.499 -6.419 8.071 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.615 -3.829 8.004 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.986 -4.961 9.184 1.00 0.00 H new ATOM 26 N PHE A 3 -9.541 -4.671 4.718 1.00 0.00 N ATOM 27 CA PHE A 3 -9.354 -4.230 3.348 1.00 0.00 C ATOM 28 C PHE A 3 -7.859 -3.990 3.137 1.00 0.00 C ATOM 29 O PHE A 3 -7.114 -3.894 4.110 1.00 0.00 O ATOM 30 CB PHE A 3 -10.178 -2.964 3.092 1.00 0.00 C ATOM 31 CG PHE A 3 -10.107 -2.462 1.661 1.00 0.00 C ATOM 32 CD1 PHE A 3 -10.656 -3.241 0.624 1.00 0.00 C ATOM 33 CD2 PHE A 3 -9.446 -1.259 1.358 1.00 0.00 C ATOM 34 CE1 PHE A 3 -10.544 -2.817 -0.711 1.00 0.00 C ATOM 35 CE2 PHE A 3 -9.364 -0.820 0.025 1.00 0.00 C ATOM 36 CZ PHE A 3 -9.899 -1.605 -1.009 1.00 0.00 C ATOM 0 H PHE A 3 -8.793 -4.362 5.339 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.699 -4.983 2.640 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.219 -3.163 3.346 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.832 -2.176 3.761 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.164 -4.166 0.855 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.002 -0.673 2.149 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.953 -3.422 -1.507 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.889 0.122 -0.204 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.815 -1.277 -2.034 1.00 0.00 H new ATOM 45 N ALA A 4 -7.410 -3.924 1.879 1.00 0.00 N ATOM 46 CA ALA A 4 -5.994 -3.836 1.563 1.00 0.00 C ATOM 47 C ALA A 4 -5.787 -3.312 0.141 1.00 0.00 C ATOM 48 O ALA A 4 -6.015 -4.038 -0.829 1.00 0.00 O ATOM 49 CB ALA A 4 -5.346 -5.213 1.737 1.00 0.00 C ATOM 0 H ALA A 4 -8.019 -3.930 1.061 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.519 -3.132 2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.284 -5.148 1.500 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.468 -5.545 2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.824 -5.927 1.067 1.00 0.00 H new ATOM 55 N ILE A 5 -5.313 -2.070 0.020 1.00 0.00 N ATOM 56 CA ILE A 5 -4.766 -1.514 -1.213 1.00 0.00 C ATOM 57 C ILE A 5 -3.385 -2.151 -1.413 1.00 0.00 C ATOM 58 O ILE A 5 -2.672 -2.346 -0.431 1.00 0.00 O ATOM 59 CB ILE A 5 -4.686 0.022 -1.084 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.090 0.611 -0.847 1.00 0.00 C ATOM 61 CG2 ILE A 5 -4.034 0.653 -2.323 1.00 0.00 C ATOM 62 CD1 ILE A 5 -6.076 2.117 -0.572 1.00 0.00 C ATOM 0 H ILE A 5 -5.300 -1.410 0.797 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.392 -1.730 -2.079 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.058 0.258 -0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.711 0.414 -1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.554 0.099 -0.004 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.993 1.735 -2.201 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.023 0.262 -2.441 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.623 0.410 -3.208 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.096 2.468 -0.414 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.481 2.319 0.319 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.641 2.639 -1.425 1.00 0.00 H new ATOM 73 N LYS A 6 -3.018 -2.520 -2.645 1.00 0.00 N ATOM 74 CA LYS A 6 -1.777 -3.242 -2.934 1.00 0.00 C ATOM 75 C LYS A 6 -0.580 -2.279 -2.950 1.00 0.00 C ATOM 76 O LYS A 6 -0.761 -1.074 -3.109 1.00 0.00 O ATOM 77 CB LYS A 6 -1.891 -4.023 -4.264 1.00 0.00 C ATOM 78 CG LYS A 6 -2.106 -5.540 -4.099 1.00 0.00 C ATOM 79 CD LYS A 6 -3.570 -6.013 -4.055 1.00 0.00 C ATOM 80 CE LYS A 6 -4.382 -5.283 -2.980 1.00 0.00 C ATOM 81 NZ LYS A 6 -5.650 -5.951 -2.632 1.00 0.00 N ATOM 0 H LYS A 6 -3.579 -2.324 -3.474 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.609 -3.968 -2.139 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.719 -3.612 -4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.984 -3.859 -4.846 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.605 -6.050 -4.922 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.614 -5.859 -3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.032 -5.851 -5.029 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.598 -7.086 -3.863 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.774 -5.189 -2.081 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.598 -4.272 -3.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.077 -5.479 -1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.303 -5.898 -3.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.465 -6.948 -2.401 1.00 0.00 H new ATOM 91 N CYS A 7 0.635 -2.819 -2.787 1.00 0.00 N ATOM 92 CA CYS A 7 1.887 -2.068 -2.792 1.00 0.00 C ATOM 93 C CYS A 7 3.062 -3.026 -2.962 1.00 0.00 C ATOM 94 O CYS A 7 3.238 -3.904 -2.119 1.00 0.00 O ATOM 95 CB CYS A 7 2.031 -1.325 -1.467 1.00 0.00 C ATOM 96 SG CYS A 7 3.436 -0.205 -1.320 1.00 0.00 S ATOM 0 H CYS A 7 0.773 -3.820 -2.644 1.00 0.00 H new ATOM 0 HA CYS A 7 1.879 -1.356 -3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.119 -0.752 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.098 -2.063 -0.668 1.00 0.00 H new ATOM 100 N ALA A 8 3.854 -2.876 -4.029 1.00 0.00 N ATOM 101 CA ALA A 8 5.073 -3.654 -4.227 1.00 0.00 C ATOM 102 C ALA A 8 6.280 -2.825 -3.786 1.00 0.00 C ATOM 103 O ALA A 8 7.218 -3.342 -3.185 1.00 0.00 O ATOM 104 CB ALA A 8 5.191 -4.053 -5.700 1.00 0.00 C ATOM 0 H ALA A 8 3.664 -2.210 -4.778 1.00 0.00 H new ATOM 0 HA ALA A 8 5.038 -4.563 -3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.101 -4.634 -5.848 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.327 -4.654 -5.985 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.229 -3.156 -6.318 1.00 0.00 H new ATOM 110 N THR A 9 6.239 -1.533 -4.103 1.00 0.00 N ATOM 111 CA THR A 9 7.269 -0.544 -3.866 1.00 0.00 C ATOM 112 C THR A 9 6.644 0.615 -3.092 1.00 0.00 C ATOM 113 O THR A 9 5.479 0.935 -3.316 1.00 0.00 O ATOM 114 CB THR A 9 7.785 -0.055 -5.226 1.00 0.00 C ATOM 115 OG1 THR A 9 6.726 0.431 -6.035 1.00 0.00 O ATOM 116 CG2 THR A 9 8.508 -1.177 -5.979 1.00 0.00 C ATOM 0 H THR A 9 5.424 -1.129 -4.565 1.00 0.00 H new ATOM 0 HA THR A 9 8.097 -0.960 -3.293 1.00 0.00 H new ATOM 0 HB THR A 9 8.485 0.756 -5.025 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.952 -0.164 -5.953 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.863 -0.801 -6.939 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.357 -1.523 -5.389 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.820 -2.006 -6.146 1.00 0.00 H new ATOM 124 N ASP A 10 7.412 1.256 -2.209 1.00 0.00 N ATOM 125 CA ASP A 10 7.073 2.533 -1.581 1.00 0.00 C ATOM 126 C ASP A 10 6.310 3.430 -2.564 1.00 0.00 C ATOM 127 O ASP A 10 5.167 3.800 -2.300 1.00 0.00 O ATOM 128 CB ASP A 10 8.369 3.196 -1.093 1.00 0.00 C ATOM 129 CG ASP A 10 9.464 3.054 -2.139 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.523 3.935 -3.023 1.00 0.00 O ATOM 131 OD2 ASP A 10 10.089 1.971 -2.137 1.00 0.00 O ATOM 0 H ASP A 10 8.313 0.890 -1.903 1.00 0.00 H new ATOM 0 HA ASP A 10 6.416 2.370 -0.727 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.190 4.251 -0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.689 2.738 -0.157 1.00 0.00 H new ATOM 135 N ALA A 11 6.923 3.719 -3.715 1.00 0.00 N ATOM 136 CA ALA A 11 6.341 4.385 -4.871 1.00 0.00 C ATOM 137 C ALA A 11 4.852 4.091 -5.096 1.00 0.00 C ATOM 138 O ALA A 11 4.097 5.034 -5.309 1.00 0.00 O ATOM 139 CB ALA A 11 7.156 4.037 -6.118 1.00 0.00 C ATOM 0 H ALA A 11 7.902 3.476 -3.869 1.00 0.00 H new ATOM 0 HA ALA A 11 6.387 5.455 -4.667 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.723 4.534 -6.986 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.185 4.370 -5.985 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.141 2.958 -6.273 1.00 0.00 H new ATOM 145 N ASP A 12 4.414 2.826 -5.076 1.00 0.00 N ATOM 146 CA ASP A 12 3.014 2.473 -5.338 1.00 0.00 C ATOM 147 C ASP A 12 2.100 3.193 -4.349 1.00 0.00 C ATOM 148 O ASP A 12 1.140 3.875 -4.715 1.00 0.00 O ATOM 149 CB ASP A 12 2.784 0.959 -5.186 1.00 0.00 C ATOM 150 CG ASP A 12 3.517 0.114 -6.209 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.275 0.331 -7.413 1.00 0.00 O ATOM 152 OD2 ASP A 12 4.292 -0.764 -5.759 1.00 0.00 O ATOM 0 H ASP A 12 5.014 2.025 -4.880 1.00 0.00 H new ATOM 0 HA ASP A 12 2.786 2.773 -6.361 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.097 0.654 -4.188 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.716 0.756 -5.261 1.00 0.00 H new ATOM 156 N CYS A 13 2.396 3.004 -3.066 1.00 0.00 N ATOM 157 CA CYS A 13 1.609 3.570 -1.986 1.00 0.00 C ATOM 158 C CYS A 13 1.755 5.084 -1.992 1.00 0.00 C ATOM 159 O CYS A 13 0.757 5.799 -1.971 1.00 0.00 O ATOM 160 CB CYS A 13 2.051 2.944 -0.666 1.00 0.00 C ATOM 161 SG CYS A 13 1.096 3.382 0.793 1.00 0.00 S ATOM 0 H CYS A 13 3.193 2.451 -2.750 1.00 0.00 H new ATOM 0 HA CYS A 13 0.550 3.347 -2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.025 1.860 -0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.090 3.221 -0.489 1.00 0.00 H new ATOM 165 N SER A 14 2.998 5.558 -2.122 1.00 0.00 N ATOM 166 CA SER A 14 3.412 6.953 -2.232 1.00 0.00 C ATOM 167 C SER A 14 3.037 7.564 -3.590 1.00 0.00 C ATOM 168 O SER A 14 3.867 8.205 -4.237 1.00 0.00 O ATOM 169 CB SER A 14 4.931 7.004 -2.029 1.00 0.00 C ATOM 170 OG SER A 14 5.373 8.347 -1.971 1.00 0.00 O ATOM 0 H SER A 14 3.798 4.926 -2.155 1.00 0.00 H new ATOM 0 HA SER A 14 2.894 7.541 -1.474 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.200 6.485 -1.109 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.432 6.484 -2.846 1.00 0.00 H new ATOM 0 HG SER A 14 5.106 8.815 -2.790 1.00 0.00 H new ATOM 175 N ARG A 15 1.791 7.372 -4.016 1.00 0.00 N ATOM 176 CA ARG A 15 1.278 7.688 -5.339 1.00 0.00 C ATOM 177 C ARG A 15 -0.225 7.452 -5.280 1.00 0.00 C ATOM 178 O ARG A 15 -1.007 8.344 -5.594 1.00 0.00 O ATOM 179 CB ARG A 15 1.961 6.793 -6.382 1.00 0.00 C ATOM 180 CG ARG A 15 1.460 6.943 -7.821 1.00 0.00 C ATOM 181 CD ARG A 15 2.054 5.779 -8.632 1.00 0.00 C ATOM 182 NE ARG A 15 1.830 5.930 -10.078 1.00 0.00 N ATOM 183 CZ ARG A 15 2.611 6.645 -10.906 1.00 0.00 C ATOM 184 NH1 ARG A 15 3.612 7.377 -10.408 1.00 0.00 N ATOM 185 NH2 ARG A 15 2.385 6.621 -12.225 1.00 0.00 N ATOM 0 H ARG A 15 1.076 6.969 -3.411 1.00 0.00 H new ATOM 0 HA ARG A 15 1.482 8.719 -5.629 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.031 7.001 -6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.834 5.753 -6.080 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.371 6.919 -7.854 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.770 7.901 -8.239 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.125 5.714 -8.438 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.611 4.842 -8.295 1.00 0.00 H new ATOM 0 HE ARG A 15 1.022 5.457 -10.482 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.782 7.392 -9.402 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.207 7.921 -11.034 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.620 6.060 -12.601 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.977 7.163 -12.854 1.00 0.00 H new ATOM 196 N LYS A 16 -0.635 6.260 -4.822 1.00 0.00 N ATOM 197 CA LYS A 16 -2.032 6.020 -4.491 1.00 0.00 C ATOM 198 C LYS A 16 -2.479 6.984 -3.377 1.00 0.00 C ATOM 199 O LYS A 16 -3.619 7.446 -3.375 1.00 0.00 O ATOM 200 CB LYS A 16 -2.236 4.544 -4.101 1.00 0.00 C ATOM 201 CG LYS A 16 -3.566 3.959 -4.604 1.00 0.00 C ATOM 202 CD LYS A 16 -4.788 4.743 -4.111 1.00 0.00 C ATOM 203 CE LYS A 16 -6.097 4.020 -4.459 1.00 0.00 C ATOM 204 NZ LYS A 16 -7.276 4.818 -4.061 1.00 0.00 N ATOM 0 H LYS A 16 -0.020 5.460 -4.676 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.657 6.215 -5.363 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.413 3.953 -4.502 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.195 4.453 -3.016 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.563 3.948 -5.694 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.649 2.923 -4.275 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.723 4.880 -3.032 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.789 5.737 -4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.133 3.825 -5.531 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.124 3.053 -3.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.144 4.302 -4.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.253 4.983 -3.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.261 5.731 -4.559 1.00 0.00 H new ATOM 214 N CYS A 17 -1.588 7.271 -2.423 1.00 0.00 N ATOM 215 CA CYS A 17 -1.817 8.161 -1.291 1.00 0.00 C ATOM 216 C CYS A 17 -0.554 9.006 -1.045 1.00 0.00 C ATOM 217 O CYS A 17 0.551 8.514 -1.260 1.00 0.00 O ATOM 218 CB CYS A 17 -2.195 7.304 -0.078 1.00 0.00 C ATOM 219 SG CYS A 17 -1.785 7.993 1.536 1.00 0.00 S ATOM 0 H CYS A 17 -0.650 6.871 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.634 8.855 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.269 7.119 -0.110 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.702 6.337 -0.174 1.00 0.00 H new ATOM 223 N PRO A 18 -0.686 10.291 -0.666 1.00 0.00 N ATOM 224 CA PRO A 18 0.450 11.188 -0.503 1.00 0.00 C ATOM 225 C PRO A 18 1.192 10.934 0.817 1.00 0.00 C ATOM 226 O PRO A 18 0.764 10.132 1.640 1.00 0.00 O ATOM 227 CB PRO A 18 -0.161 12.595 -0.535 1.00 0.00 C ATOM 228 CG PRO A 18 -1.539 12.375 0.090 1.00 0.00 C ATOM 229 CD PRO A 18 -1.936 11.007 -0.462 1.00 0.00 C ATOM 0 HA PRO A 18 1.196 11.042 -1.284 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.434 13.308 0.036 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.234 12.982 -1.551 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.496 12.376 1.179 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.246 13.152 -0.202 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.583 10.475 0.236 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.488 11.106 -1.397 1.00 0.00 H new ATOM 234 N GLY A 19 2.301 11.654 1.026 1.00 0.00 N ATOM 235 CA GLY A 19 3.038 11.661 2.289 1.00 0.00 C ATOM 236 C GLY A 19 3.978 10.464 2.457 1.00 0.00 C ATOM 237 O GLY A 19 4.478 10.229 3.553 1.00 0.00 O ATOM 0 H GLY A 19 2.714 12.254 0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.619 12.581 2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.327 11.673 3.115 1.00 0.00 H new ATOM 241 N ASN A 20 4.219 9.716 1.378 1.00 0.00 N ATOM 242 CA ASN A 20 5.063 8.524 1.329 1.00 0.00 C ATOM 243 C ASN A 20 4.949 7.585 2.542 1.00 0.00 C ATOM 244 O ASN A 20 5.956 7.266 3.173 1.00 0.00 O ATOM 245 CB ASN A 20 6.517 8.919 1.028 1.00 0.00 C ATOM 246 CG ASN A 20 7.400 7.724 0.654 1.00 0.00 C ATOM 247 OD1 ASN A 20 6.947 6.587 0.563 1.00 0.00 O ATOM 248 ND2 ASN A 20 8.683 7.973 0.413 1.00 0.00 N ATOM 0 H ASN A 20 3.810 9.938 0.471 1.00 0.00 H new ATOM 0 HA ASN A 20 4.677 7.919 0.509 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.529 9.642 0.212 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.940 9.417 1.901 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.309 7.213 0.147 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.042 8.924 0.494 1.00 0.00 H new ATOM 254 N PRO A 21 3.749 7.071 2.850 1.00 0.00 N ATOM 255 CA PRO A 21 3.624 5.860 3.642 1.00 0.00 C ATOM 256 C PRO A 21 4.161 4.676 2.817 1.00 0.00 C ATOM 257 O PRO A 21 3.924 4.624 1.611 1.00 0.00 O ATOM 258 CB PRO A 21 2.130 5.720 3.942 1.00 0.00 C ATOM 259 CG PRO A 21 1.447 6.476 2.802 1.00 0.00 C ATOM 260 CD PRO A 21 2.453 7.548 2.401 1.00 0.00 C ATOM 0 HA PRO A 21 4.193 5.888 4.571 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.825 4.674 3.966 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.877 6.148 4.912 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.218 5.814 1.967 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.505 6.917 3.126 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.447 7.704 1.322 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.208 8.505 2.863 1.00 0.00 H new ATOM 265 N PRO A 22 4.899 3.735 3.429 1.00 0.00 N ATOM 266 CA PRO A 22 5.550 2.642 2.720 1.00 0.00 C ATOM 267 C PRO A 22 4.585 1.479 2.449 1.00 0.00 C ATOM 268 O PRO A 22 3.398 1.532 2.784 1.00 0.00 O ATOM 269 CB PRO A 22 6.686 2.211 3.659 1.00 0.00 C ATOM 270 CG PRO A 22 6.079 2.445 5.041 1.00 0.00 C ATOM 271 CD PRO A 22 5.281 3.732 4.832 1.00 0.00 C ATOM 0 HA PRO A 22 5.908 2.949 1.737 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.963 1.168 3.509 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.587 2.805 3.506 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.442 1.617 5.351 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.845 2.561 5.807 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.403 3.757 5.477 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.881 4.609 5.076 1.00 0.00 H new ATOM 276 N CYS A 23 5.112 0.386 1.886 1.00 0.00 N ATOM 277 CA CYS A 23 4.371 -0.864 1.822 1.00 0.00 C ATOM 278 C CYS A 23 4.394 -1.539 3.193 1.00 0.00 C ATOM 279 O CYS A 23 5.456 -1.922 3.681 1.00 0.00 O ATOM 280 CB CYS A 23 4.947 -1.857 0.801 1.00 0.00 C ATOM 281 SG CYS A 23 5.119 -1.351 -0.922 1.00 0.00 S ATOM 0 H CYS A 23 6.044 0.348 1.472 1.00 0.00 H new ATOM 0 HA CYS A 23 3.359 -0.607 1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.934 -2.155 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.319 -2.748 0.820 1.00 0.00 H new ATOM 285 N ARG A 24 3.220 -1.822 3.754 1.00 0.00 N ATOM 286 CA ARG A 24 3.029 -2.996 4.589 1.00 0.00 C ATOM 287 C ARG A 24 3.207 -4.214 3.672 1.00 0.00 C ATOM 288 O ARG A 24 2.220 -4.822 3.260 1.00 0.00 O ATOM 289 CB ARG A 24 1.630 -2.932 5.227 1.00 0.00 C ATOM 290 CG ARG A 24 1.361 -4.080 6.210 1.00 0.00 C ATOM 291 CD ARG A 24 -0.103 -4.028 6.671 1.00 0.00 C ATOM 292 NE ARG A 24 -0.414 -5.095 7.639 1.00 0.00 N ATOM 293 CZ ARG A 24 -0.186 -5.039 8.961 1.00 0.00 C ATOM 294 NH1 ARG A 24 0.439 -3.980 9.486 1.00 0.00 N ATOM 295 NH2 ARG A 24 -0.580 -6.044 9.752 1.00 0.00 N ATOM 0 H ARG A 24 2.385 -1.248 3.642 1.00 0.00 H new ATOM 0 HA ARG A 24 3.745 -3.057 5.409 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.519 -1.982 5.749 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.877 -2.953 4.439 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.569 -5.038 5.733 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.027 -4.001 7.069 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.307 -3.057 7.123 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.759 -4.121 5.806 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.838 -5.948 7.274 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.742 -3.216 8.882 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.613 -3.936 10.490 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.054 -6.853 9.351 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.406 -6.001 10.756 1.00 0.00 H new ATOM 306 N ASN A 25 4.468 -4.503 3.323 1.00 0.00 N ATOM 307 CA ASN A 25 4.956 -5.560 2.429 1.00 0.00 C ATOM 308 C ASN A 25 3.852 -6.291 1.658 1.00 0.00 C ATOM 309 O ASN A 25 3.360 -7.319 2.117 1.00 0.00 O ATOM 310 CB ASN A 25 5.809 -6.552 3.232 1.00 0.00 C ATOM 311 CG ASN A 25 6.403 -7.641 2.338 1.00 0.00 C ATOM 312 OD1 ASN A 25 6.524 -7.470 1.130 1.00 0.00 O ATOM 313 ND2 ASN A 25 6.794 -8.770 2.923 1.00 0.00 N ATOM 0 H ASN A 25 5.242 -3.952 3.694 1.00 0.00 H new ATOM 0 HA ASN A 25 5.560 -5.070 1.665 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.613 -6.016 3.735 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.198 -7.012 4.008 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.205 -9.518 2.365 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.682 -8.888 3.930 1.00 0.00 H new ATOM 319 N GLY A 26 3.462 -5.749 0.499 1.00 0.00 N ATOM 320 CA GLY A 26 2.363 -6.267 -0.302 1.00 0.00 C ATOM 321 C GLY A 26 1.221 -5.259 -0.376 1.00 0.00 C ATOM 322 O GLY A 26 0.514 -5.212 -1.385 1.00 0.00 O ATOM 0 H GLY A 26 3.910 -4.928 0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.717 -6.496 -1.307 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.002 -7.201 0.129 1.00 0.00 H new ATOM 326 N PHE A 27 1.029 -4.462 0.686 1.00 0.00 N ATOM 327 CA PHE A 27 -0.134 -3.600 0.850 1.00 0.00 C ATOM 328 C PHE A 27 0.277 -2.185 1.257 1.00 0.00 C ATOM 329 O PHE A 27 1.262 -2.014 1.964 1.00 0.00 O ATOM 330 CB PHE A 27 -1.076 -4.227 1.882 1.00 0.00 C ATOM 331 CG PHE A 27 -1.318 -5.707 1.640 1.00 0.00 C ATOM 332 CD1 PHE A 27 -2.004 -6.112 0.482 1.00 0.00 C ATOM 333 CD2 PHE A 27 -0.632 -6.664 2.411 1.00 0.00 C ATOM 334 CE1 PHE A 27 -2.048 -7.469 0.121 1.00 0.00 C ATOM 335 CE2 PHE A 27 -0.670 -8.022 2.049 1.00 0.00 C ATOM 336 CZ PHE A 27 -1.388 -8.426 0.911 1.00 0.00 C ATOM 0 H PHE A 27 1.690 -4.403 1.461 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.655 -3.513 -0.104 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.657 -4.091 2.879 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.030 -3.700 1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.500 -5.376 -0.134 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.075 -6.354 3.283 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.588 -7.776 -0.762 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.147 -8.755 2.646 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.433 -9.471 0.643 1.00 0.00 H new ATOM 345 N CYS A 28 -0.444 -1.161 0.801 1.00 0.00 N ATOM 346 CA CYS A 28 -0.086 0.241 1.010 1.00 0.00 C ATOM 347 C CYS A 28 -0.408 0.681 2.437 1.00 0.00 C ATOM 348 O CYS A 28 -1.579 0.730 2.808 1.00 0.00 O ATOM 349 CB CYS A 28 -0.835 1.106 -0.006 1.00 0.00 C ATOM 350 SG CYS A 28 -0.864 2.886 0.317 1.00 0.00 S ATOM 0 H CYS A 28 -1.305 -1.284 0.269 1.00 0.00 H new ATOM 0 HA CYS A 28 0.988 0.361 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.388 0.944 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.865 0.752 -0.062 1.00 0.00 H new ATOM 354 N ALA A 29 0.600 1.037 3.243 1.00 0.00 N ATOM 355 CA ALA A 29 0.398 1.365 4.653 1.00 0.00 C ATOM 356 C ALA A 29 -0.125 2.793 4.852 1.00 0.00 C ATOM 357 O ALA A 29 0.290 3.469 5.792 1.00 0.00 O ATOM 358 CB ALA A 29 1.711 1.158 5.417 1.00 0.00 C ATOM 0 H ALA A 29 1.570 1.104 2.936 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.367 0.696 5.047 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.562 1.402 6.469 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.024 0.118 5.327 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.481 1.807 4.999 1.00 0.00 H new ATOM 364 N CYS A 30 -1.030 3.265 3.990 1.00 0.00 N ATOM 365 CA CYS A 30 -1.615 4.595 4.119 1.00 0.00 C ATOM 366 C CYS A 30 -2.841 4.545 5.022 1.00 0.00 C ATOM 367 O CYS A 30 -2.935 5.284 5.997 1.00 0.00 O ATOM 368 CB CYS A 30 -1.966 5.170 2.748 1.00 0.00 C ATOM 369 SG CYS A 30 -2.827 6.757 2.848 1.00 0.00 S ATOM 0 H CYS A 30 -1.374 2.736 3.188 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.878 5.256 4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.052 5.295 2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.591 4.457 2.210 1.00 0.00 H new ATOM 373 N THR A 31 -3.784 3.657 4.699 1.00 0.00 N ATOM 374 CA THR A 31 -4.993 3.414 5.472 1.00 0.00 C ATOM 375 C THR A 31 -5.341 1.930 5.370 1.00 0.00 C ATOM 376 O THR A 31 -4.696 1.189 4.625 1.00 0.00 O ATOM 377 CB THR A 31 -6.151 4.284 4.953 1.00 0.00 C ATOM 378 OG1 THR A 31 -6.293 4.108 3.557 1.00 0.00 O ATOM 379 CG2 THR A 31 -5.939 5.771 5.248 1.00 0.00 C ATOM 0 H THR A 31 -3.720 3.072 3.866 1.00 0.00 H new ATOM 0 HA THR A 31 -4.826 3.681 6.516 1.00 0.00 H new ATOM 0 HB THR A 31 -7.053 3.963 5.474 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.032 4.662 3.231 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.783 6.342 4.862 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.861 5.921 6.325 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.021 6.110 4.767 1.00 0.00 H new TER 387 THR A 31