USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 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 Set 1.1: A 14 SER OG : rot 157:sc= 2 USER MOD Set 1.2: A 20 ASN : amide:sc= 1.08 K(o=3.1,f=-1.3) USER MOD Single : A 1 THR N :NH3+ 172:sc= -0.0456 (180deg=-0.134) USER MOD Single : A 1 THR OG1 : rot -97:sc= 0.981 USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= 1.45 (180deg=0.472) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= 2.54 (180deg=2.09) USER MOD Single : A 25 ASN : amide:sc= 1.01 K(o=1,f=-0.12) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.192 -6.437 9.617 1.00 0.00 N ATOM 2 CA THR A 1 -5.510 -7.004 8.319 1.00 0.00 C ATOM 3 C THR A 1 -4.290 -6.879 7.396 1.00 0.00 C ATOM 4 O THR A 1 -3.934 -5.762 7.023 1.00 0.00 O ATOM 5 CB THR A 1 -6.768 -6.326 7.731 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.940 -6.678 6.371 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.798 -4.796 7.854 1.00 0.00 C ATOM 0 H1 THR A 1 -6.053 -6.397 10.199 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.482 -7.031 10.091 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.813 -5.477 9.493 1.00 0.00 H new ATOM 0 HA THR A 1 -5.743 -8.064 8.421 1.00 0.00 H new ATOM 0 HB THR A 1 -7.589 -6.703 8.341 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.569 -5.972 5.801 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.719 -4.414 7.413 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.755 -4.515 8.906 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.941 -4.372 7.330 1.00 0.00 H new ATOM 15 N PRO A 2 -3.646 -7.979 6.967 1.00 0.00 N ATOM 16 CA PRO A 2 -2.552 -7.917 6.003 1.00 0.00 C ATOM 17 C PRO A 2 -3.108 -7.746 4.578 1.00 0.00 C ATOM 18 O PRO A 2 -2.608 -8.355 3.636 1.00 0.00 O ATOM 19 CB PRO A 2 -1.808 -9.243 6.196 1.00 0.00 C ATOM 20 CG PRO A 2 -2.938 -10.213 6.537 1.00 0.00 C ATOM 21 CD PRO A 2 -3.898 -9.355 7.365 1.00 0.00 C ATOM 0 HA PRO A 2 -1.885 -7.068 6.152 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.274 -9.543 5.294 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.071 -9.181 6.997 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.418 -10.603 5.640 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.575 -11.071 7.103 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.934 -9.633 7.174 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.723 -9.491 8.432 1.00 0.00 H new ATOM 26 N PHE A 3 -4.139 -6.906 4.432 1.00 0.00 N ATOM 27 CA PHE A 3 -4.912 -6.673 3.227 1.00 0.00 C ATOM 28 C PHE A 3 -5.440 -5.248 3.350 1.00 0.00 C ATOM 29 O PHE A 3 -6.006 -4.915 4.393 1.00 0.00 O ATOM 30 CB PHE A 3 -6.105 -7.642 3.134 1.00 0.00 C ATOM 31 CG PHE A 3 -5.791 -9.109 3.358 1.00 0.00 C ATOM 32 CD1 PHE A 3 -5.045 -9.824 2.407 1.00 0.00 C ATOM 33 CD2 PHE A 3 -6.283 -9.768 4.501 1.00 0.00 C ATOM 34 CE1 PHE A 3 -4.781 -11.192 2.599 1.00 0.00 C ATOM 35 CE2 PHE A 3 -6.042 -11.142 4.681 1.00 0.00 C ATOM 36 CZ PHE A 3 -5.288 -11.853 3.731 1.00 0.00 C ATOM 0 H PHE A 3 -4.470 -6.337 5.211 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.298 -6.824 2.339 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -6.854 -7.336 3.865 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -6.558 -7.535 2.149 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.673 -9.322 1.526 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.846 -9.218 5.240 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.189 -11.734 1.877 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.436 -11.651 5.549 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.098 -12.907 3.871 1.00 0.00 H new ATOM 45 N ALA A 4 -5.249 -4.422 2.319 1.00 0.00 N ATOM 46 CA ALA A 4 -5.718 -3.045 2.263 1.00 0.00 C ATOM 47 C ALA A 4 -5.582 -2.562 0.813 1.00 0.00 C ATOM 48 O ALA A 4 -5.806 -3.337 -0.115 1.00 0.00 O ATOM 49 CB ALA A 4 -4.946 -2.169 3.267 1.00 0.00 C ATOM 0 H ALA A 4 -4.748 -4.706 1.477 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.766 -2.973 2.555 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.311 -1.143 3.210 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.097 -2.553 4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.883 -2.190 3.026 1.00 0.00 H new ATOM 55 N ILE A 5 -5.180 -1.309 0.601 1.00 0.00 N ATOM 56 CA ILE A 5 -4.950 -0.739 -0.718 1.00 0.00 C ATOM 57 C ILE A 5 -3.771 -1.465 -1.391 1.00 0.00 C ATOM 58 O ILE A 5 -2.675 -1.504 -0.840 1.00 0.00 O ATOM 59 CB ILE A 5 -4.741 0.780 -0.538 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.103 1.451 -0.288 1.00 0.00 C ATOM 61 CG2 ILE A 5 -4.025 1.407 -1.736 1.00 0.00 C ATOM 62 CD1 ILE A 5 -5.984 2.917 0.141 1.00 0.00 C ATOM 0 H ILE A 5 -5.003 -0.651 1.360 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.799 -0.877 -1.387 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.094 0.942 0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.702 1.393 -1.197 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.638 0.896 0.482 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.899 2.476 -1.566 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.047 0.942 -1.860 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.618 1.250 -2.637 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.979 3.331 0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.412 2.980 1.066 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.476 3.484 -0.639 1.00 0.00 H new ATOM 73 N LYS A 6 -3.992 -2.066 -2.568 1.00 0.00 N ATOM 74 CA LYS A 6 -3.012 -2.907 -3.260 1.00 0.00 C ATOM 75 C LYS A 6 -1.755 -2.102 -3.622 1.00 0.00 C ATOM 76 O LYS A 6 -1.835 -1.144 -4.397 1.00 0.00 O ATOM 77 CB LYS A 6 -3.658 -3.543 -4.507 1.00 0.00 C ATOM 78 CG LYS A 6 -3.259 -5.004 -4.778 1.00 0.00 C ATOM 79 CD LYS A 6 -1.748 -5.255 -4.942 1.00 0.00 C ATOM 80 CE LYS A 6 -1.201 -6.076 -3.762 1.00 0.00 C ATOM 81 NZ LYS A 6 0.276 -6.126 -3.739 1.00 0.00 N ATOM 0 H LYS A 6 -4.874 -1.978 -3.073 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.697 -3.708 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.742 -3.493 -4.401 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.395 -2.944 -5.379 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.626 -5.621 -3.958 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.767 -5.340 -5.682 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.562 -5.784 -5.877 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.221 -4.303 -5.004 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.561 -5.646 -2.827 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.594 -7.091 -3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.586 -7.014 -3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.640 -6.080 -4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.642 -5.320 -3.194 1.00 0.00 H new ATOM 91 N CYS A 7 -0.593 -2.492 -3.086 1.00 0.00 N ATOM 92 CA CYS A 7 0.662 -1.764 -3.241 1.00 0.00 C ATOM 93 C CYS A 7 1.742 -2.622 -3.904 1.00 0.00 C ATOM 94 O CYS A 7 1.695 -3.851 -3.816 1.00 0.00 O ATOM 95 CB CYS A 7 1.118 -1.305 -1.856 1.00 0.00 C ATOM 96 SG CYS A 7 2.778 -0.618 -1.815 1.00 0.00 S ATOM 0 H CYS A 7 -0.502 -3.338 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 7 0.500 -0.907 -3.895 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.418 -0.556 -1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.071 -2.152 -1.171 1.00 0.00 H new ATOM 100 N ALA A 8 2.708 -1.969 -4.563 1.00 0.00 N ATOM 101 CA ALA A 8 4.003 -2.545 -4.901 1.00 0.00 C ATOM 102 C ALA A 8 5.031 -2.123 -3.843 1.00 0.00 C ATOM 103 O ALA A 8 5.525 -2.965 -3.099 1.00 0.00 O ATOM 104 CB ALA A 8 4.414 -2.108 -6.310 1.00 0.00 C ATOM 0 H ALA A 8 2.602 -1.005 -4.880 1.00 0.00 H new ATOM 0 HA ALA A 8 3.947 -3.634 -4.903 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.383 -2.542 -6.557 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.669 -2.450 -7.029 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.483 -1.021 -6.348 1.00 0.00 H new ATOM 110 N THR A 9 5.337 -0.822 -3.764 1.00 0.00 N ATOM 111 CA THR A 9 6.346 -0.247 -2.876 1.00 0.00 C ATOM 112 C THR A 9 5.803 1.012 -2.186 1.00 0.00 C ATOM 113 O THR A 9 4.767 1.540 -2.579 1.00 0.00 O ATOM 114 CB THR A 9 7.576 0.116 -3.722 1.00 0.00 C ATOM 115 OG1 THR A 9 7.164 0.907 -4.822 1.00 0.00 O ATOM 116 CG2 THR A 9 8.283 -1.137 -4.248 1.00 0.00 C ATOM 0 H THR A 9 4.871 -0.119 -4.338 1.00 0.00 H new ATOM 0 HA THR A 9 6.611 -0.969 -2.104 1.00 0.00 H new ATOM 0 HB THR A 9 8.274 0.665 -3.091 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.945 1.144 -5.365 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.148 -0.844 -4.842 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.610 -1.750 -3.408 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.594 -1.710 -4.868 1.00 0.00 H new ATOM 124 N ASP A 10 6.535 1.514 -1.190 1.00 0.00 N ATOM 125 CA ASP A 10 6.453 2.873 -0.643 1.00 0.00 C ATOM 126 C ASP A 10 6.013 3.911 -1.692 1.00 0.00 C ATOM 127 O ASP A 10 4.976 4.555 -1.540 1.00 0.00 O ATOM 128 CB ASP A 10 7.838 3.226 -0.073 1.00 0.00 C ATOM 129 CG ASP A 10 8.938 2.735 -1.004 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.253 1.531 -0.879 1.00 0.00 O ATOM 131 OD2 ASP A 10 9.281 3.489 -1.940 1.00 0.00 O ATOM 0 H ASP A 10 7.242 0.952 -0.715 1.00 0.00 H new ATOM 0 HA ASP A 10 5.690 2.899 0.135 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.919 4.305 0.059 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.958 2.775 0.912 1.00 0.00 H new ATOM 135 N ALA A 11 6.787 4.070 -2.766 1.00 0.00 N ATOM 136 CA ALA A 11 6.449 4.937 -3.887 1.00 0.00 C ATOM 137 C ALA A 11 5.014 4.705 -4.374 1.00 0.00 C ATOM 138 O ALA A 11 4.270 5.659 -4.598 1.00 0.00 O ATOM 139 CB ALA A 11 7.454 4.711 -5.021 1.00 0.00 C ATOM 0 H ALA A 11 7.680 3.591 -2.880 1.00 0.00 H new ATOM 0 HA ALA A 11 6.505 5.973 -3.553 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.205 5.358 -5.862 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.459 4.945 -4.669 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.414 3.669 -5.340 1.00 0.00 H new ATOM 145 N ASP A 12 4.613 3.439 -4.531 1.00 0.00 N ATOM 146 CA ASP A 12 3.261 3.101 -4.951 1.00 0.00 C ATOM 147 C ASP A 12 2.258 3.541 -3.885 1.00 0.00 C ATOM 148 O ASP A 12 1.275 4.192 -4.208 1.00 0.00 O ATOM 149 CB ASP A 12 3.136 1.609 -5.282 1.00 0.00 C ATOM 150 CG ASP A 12 2.070 1.359 -6.337 1.00 0.00 C ATOM 151 OD1 ASP A 12 1.010 2.025 -6.322 1.00 0.00 O ATOM 152 OD2 ASP A 12 2.342 0.555 -7.248 1.00 0.00 O ATOM 0 H ASP A 12 5.215 2.631 -4.371 1.00 0.00 H new ATOM 0 HA ASP A 12 3.033 3.641 -5.870 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.095 1.232 -5.637 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.891 1.054 -4.377 1.00 0.00 H new ATOM 156 N CYS A 13 2.514 3.246 -2.606 1.00 0.00 N ATOM 157 CA CYS A 13 1.738 3.795 -1.486 1.00 0.00 C ATOM 158 C CYS A 13 1.467 5.287 -1.745 1.00 0.00 C ATOM 159 O CYS A 13 0.316 5.717 -1.845 1.00 0.00 O ATOM 160 CB CYS A 13 2.512 3.622 -0.164 1.00 0.00 C ATOM 161 SG CYS A 13 1.699 3.018 1.345 1.00 0.00 S ATOM 0 H CYS A 13 3.265 2.620 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 13 0.792 3.259 -1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.341 2.944 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.946 4.592 0.078 1.00 0.00 H new ATOM 165 N SER A 14 2.556 6.039 -1.946 1.00 0.00 N ATOM 166 CA SER A 14 2.539 7.461 -2.271 1.00 0.00 C ATOM 167 C SER A 14 1.626 7.756 -3.469 1.00 0.00 C ATOM 168 O SER A 14 0.807 8.671 -3.416 1.00 0.00 O ATOM 169 CB SER A 14 3.969 7.979 -2.501 1.00 0.00 C ATOM 170 OG SER A 14 4.172 9.211 -1.828 1.00 0.00 O ATOM 0 H SER A 14 3.500 5.658 -1.884 1.00 0.00 H new ATOM 0 HA SER A 14 2.122 7.998 -1.419 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.689 7.242 -2.146 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.146 8.109 -3.569 1.00 0.00 H new ATOM 0 HG SER A 14 5.130 9.344 -1.671 1.00 0.00 H new ATOM 175 N ARG A 15 1.764 6.974 -4.544 1.00 0.00 N ATOM 176 CA ARG A 15 0.964 7.088 -5.763 1.00 0.00 C ATOM 177 C ARG A 15 -0.537 7.174 -5.449 1.00 0.00 C ATOM 178 O ARG A 15 -1.237 7.965 -6.074 1.00 0.00 O ATOM 179 CB ARG A 15 1.259 5.903 -6.698 1.00 0.00 C ATOM 180 CG ARG A 15 0.758 6.082 -8.136 1.00 0.00 C ATOM 181 CD ARG A 15 0.246 4.743 -8.697 1.00 0.00 C ATOM 182 NE ARG A 15 1.207 3.630 -8.539 1.00 0.00 N ATOM 183 CZ ARG A 15 2.184 3.319 -9.407 1.00 0.00 C ATOM 184 NH1 ARG A 15 2.478 4.173 -10.394 1.00 0.00 N ATOM 185 NH2 ARG A 15 2.858 2.169 -9.306 1.00 0.00 N ATOM 0 H ARG A 15 2.454 6.225 -4.590 1.00 0.00 H new ATOM 0 HA ARG A 15 1.243 8.014 -6.266 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.336 5.735 -6.721 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.805 5.005 -6.279 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.041 6.823 -8.160 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.564 6.462 -8.764 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.686 4.481 -8.196 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.016 4.866 -9.755 1.00 0.00 H new ATOM 0 HE ARG A 15 1.121 3.052 -7.703 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.962 5.049 -10.481 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.218 3.948 -11.059 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.634 1.510 -8.560 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.597 1.950 -9.975 1.00 0.00 H new ATOM 196 N LYS A 16 -1.045 6.350 -4.521 1.00 0.00 N ATOM 197 CA LYS A 16 -2.454 6.429 -4.139 1.00 0.00 C ATOM 198 C LYS A 16 -2.671 7.584 -3.159 1.00 0.00 C ATOM 199 O LYS A 16 -3.593 8.380 -3.326 1.00 0.00 O ATOM 200 CB LYS A 16 -2.984 5.128 -3.510 1.00 0.00 C ATOM 201 CG LYS A 16 -2.846 3.866 -4.376 1.00 0.00 C ATOM 202 CD LYS A 16 -1.415 3.327 -4.311 1.00 0.00 C ATOM 203 CE LYS A 16 -1.291 1.802 -4.278 1.00 0.00 C ATOM 204 NZ LYS A 16 -1.371 1.184 -5.610 1.00 0.00 N ATOM 0 H LYS A 16 -0.508 5.634 -4.031 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.012 6.598 -5.060 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.459 4.960 -2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.037 5.266 -3.267 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.544 3.103 -4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.108 4.096 -5.409 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.864 3.701 -5.174 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.931 3.734 -3.423 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.342 1.531 -3.816 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.081 1.394 -3.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.468 0.153 -5.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.196 1.561 -6.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.506 1.399 -6.145 1.00 0.00 H new ATOM 214 N CYS A 17 -1.861 7.622 -2.101 1.00 0.00 N ATOM 215 CA CYS A 17 -2.043 8.479 -0.936 1.00 0.00 C ATOM 216 C CYS A 17 -0.674 9.064 -0.575 1.00 0.00 C ATOM 217 O CYS A 17 0.191 8.330 -0.102 1.00 0.00 O ATOM 218 CB CYS A 17 -2.654 7.659 0.207 1.00 0.00 C ATOM 219 SG CYS A 17 -1.788 6.115 0.568 1.00 0.00 S ATOM 0 H CYS A 17 -1.030 7.034 -2.032 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.731 9.300 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.670 8.271 1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.690 7.430 -0.041 1.00 0.00 H new ATOM 223 N PRO A 18 -0.432 10.357 -0.850 1.00 0.00 N ATOM 224 CA PRO A 18 0.909 10.918 -0.907 1.00 0.00 C ATOM 225 C PRO A 18 1.579 11.004 0.465 1.00 0.00 C ATOM 226 O PRO A 18 0.941 10.848 1.504 1.00 0.00 O ATOM 227 CB PRO A 18 0.751 12.297 -1.558 1.00 0.00 C ATOM 228 CG PRO A 18 -0.680 12.691 -1.197 1.00 0.00 C ATOM 229 CD PRO A 18 -1.413 11.351 -1.256 1.00 0.00 C ATOM 0 HA PRO A 18 1.572 10.274 -1.485 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.476 13.012 -1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.896 12.252 -2.637 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.740 13.144 -0.207 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.093 13.412 -1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.276 11.346 -0.591 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.784 11.150 -2.261 1.00 0.00 H new ATOM 234 N GLY A 19 2.886 11.281 0.446 1.00 0.00 N ATOM 235 CA GLY A 19 3.715 11.431 1.635 1.00 0.00 C ATOM 236 C GLY A 19 4.523 10.169 1.933 1.00 0.00 C ATOM 237 O GLY A 19 5.045 10.021 3.034 1.00 0.00 O ATOM 0 H GLY A 19 3.406 11.410 -0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.394 12.273 1.499 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.082 11.667 2.491 1.00 0.00 H new ATOM 241 N ASN A 20 4.647 9.266 0.953 1.00 0.00 N ATOM 242 CA ASN A 20 5.426 8.036 1.052 1.00 0.00 C ATOM 243 C ASN A 20 5.097 7.207 2.304 1.00 0.00 C ATOM 244 O ASN A 20 6.014 6.810 3.022 1.00 0.00 O ATOM 245 CB ASN A 20 6.931 8.353 0.971 1.00 0.00 C ATOM 246 CG ASN A 20 7.294 9.209 -0.239 1.00 0.00 C ATOM 247 OD1 ASN A 20 6.830 8.967 -1.351 1.00 0.00 O ATOM 248 ND2 ASN A 20 8.102 10.246 -0.040 1.00 0.00 N ATOM 0 H ASN A 20 4.194 9.378 0.046 1.00 0.00 H new ATOM 0 HA ASN A 20 5.145 7.413 0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.238 8.870 1.880 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.492 7.419 0.931 1.00 0.00 H new ATOM 0 HD21 ASN A 20 8.347 10.858 -0.818 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.476 10.429 0.891 1.00 0.00 H new ATOM 254 N PRO A 21 3.815 6.904 2.580 1.00 0.00 N ATOM 255 CA PRO A 21 3.472 5.965 3.637 1.00 0.00 C ATOM 256 C PRO A 21 4.071 4.579 3.336 1.00 0.00 C ATOM 257 O PRO A 21 4.386 4.276 2.186 1.00 0.00 O ATOM 258 CB PRO A 21 1.941 5.956 3.712 1.00 0.00 C ATOM 259 CG PRO A 21 1.470 6.518 2.368 1.00 0.00 C ATOM 260 CD PRO A 21 2.628 7.389 1.894 1.00 0.00 C ATOM 0 HA PRO A 21 3.886 6.253 4.603 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.561 4.947 3.872 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.584 6.567 4.541 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.256 5.720 1.657 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.555 7.100 2.479 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.749 7.320 0.813 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.446 8.438 2.128 1.00 0.00 H new ATOM 265 N PRO A 22 4.266 3.728 4.354 1.00 0.00 N ATOM 266 CA PRO A 22 4.863 2.414 4.178 1.00 0.00 C ATOM 267 C PRO A 22 3.834 1.402 3.662 1.00 0.00 C ATOM 268 O PRO A 22 2.633 1.543 3.901 1.00 0.00 O ATOM 269 CB PRO A 22 5.368 2.026 5.569 1.00 0.00 C ATOM 270 CG PRO A 22 4.361 2.706 6.498 1.00 0.00 C ATOM 271 CD PRO A 22 4.043 4.008 5.763 1.00 0.00 C ATOM 0 HA PRO A 22 5.664 2.425 3.439 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.380 0.945 5.708 1.00 0.00 H new ATOM 0 HB3 PRO A 22 6.384 2.381 5.744 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.469 2.096 6.643 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.784 2.892 7.485 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.013 4.318 5.943 1.00 0.00 H new ATOM 0 HD3 PRO A 22 4.685 4.819 6.108 1.00 0.00 H new ATOM 276 N CYS A 23 4.318 0.345 2.998 1.00 0.00 N ATOM 277 CA CYS A 23 3.510 -0.814 2.631 1.00 0.00 C ATOM 278 C CYS A 23 3.948 -2.014 3.460 1.00 0.00 C ATOM 279 O CYS A 23 5.107 -2.100 3.878 1.00 0.00 O ATOM 280 CB CYS A 23 3.607 -1.128 1.132 1.00 0.00 C ATOM 281 SG CYS A 23 2.967 0.187 0.079 1.00 0.00 S ATOM 0 H CYS A 23 5.291 0.274 2.700 1.00 0.00 H new ATOM 0 HA CYS A 23 2.465 -0.585 2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.650 -1.314 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.059 -2.047 0.925 1.00 0.00 H new ATOM 285 N ARG A 24 3.031 -2.949 3.709 1.00 0.00 N ATOM 286 CA ARG A 24 3.289 -4.198 4.407 1.00 0.00 C ATOM 287 C ARG A 24 2.453 -5.278 3.724 1.00 0.00 C ATOM 288 O ARG A 24 1.335 -5.005 3.298 1.00 0.00 O ATOM 289 CB ARG A 24 2.940 -4.045 5.899 1.00 0.00 C ATOM 290 CG ARG A 24 3.859 -4.883 6.802 1.00 0.00 C ATOM 291 CD ARG A 24 5.110 -4.119 7.271 1.00 0.00 C ATOM 292 NE ARG A 24 5.795 -3.426 6.165 1.00 0.00 N ATOM 293 CZ ARG A 24 7.113 -3.239 5.996 1.00 0.00 C ATOM 294 NH1 ARG A 24 7.997 -3.679 6.898 1.00 0.00 N ATOM 295 NH2 ARG A 24 7.524 -2.598 4.899 1.00 0.00 N ATOM 0 H ARG A 24 2.058 -2.850 3.419 1.00 0.00 H new ATOM 0 HA ARG A 24 4.342 -4.476 4.361 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.016 -2.995 6.182 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.904 -4.345 6.060 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.296 -5.215 7.674 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.169 -5.778 6.263 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.824 -3.391 8.030 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.802 -4.816 7.743 1.00 0.00 H new ATOM 0 HE ARG A 24 5.192 -3.041 5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.673 -4.167 7.733 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.995 -3.527 6.751 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.842 -2.265 4.217 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.520 -2.441 4.743 1.00 0.00 H new ATOM 306 N ASN A 25 3.020 -6.476 3.539 1.00 0.00 N ATOM 307 CA ASN A 25 2.393 -7.562 2.782 1.00 0.00 C ATOM 308 C ASN A 25 1.980 -7.087 1.375 1.00 0.00 C ATOM 309 O ASN A 25 1.008 -7.563 0.795 1.00 0.00 O ATOM 310 CB ASN A 25 1.228 -8.151 3.599 1.00 0.00 C ATOM 311 CG ASN A 25 0.901 -9.603 3.241 1.00 0.00 C ATOM 312 OD1 ASN A 25 1.114 -10.498 4.051 1.00 0.00 O ATOM 313 ND2 ASN A 25 0.390 -9.863 2.045 1.00 0.00 N ATOM 0 H ASN A 25 3.936 -6.720 3.915 1.00 0.00 H new ATOM 0 HA ASN A 25 3.111 -8.366 2.620 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.473 -8.093 4.659 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.340 -7.538 3.444 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.166 -10.823 1.784 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.221 -9.103 1.386 1.00 0.00 H new ATOM 319 N GLY A 26 2.719 -6.124 0.815 1.00 0.00 N ATOM 320 CA GLY A 26 2.390 -5.509 -0.462 1.00 0.00 C ATOM 321 C GLY A 26 1.033 -4.797 -0.455 1.00 0.00 C ATOM 322 O GLY A 26 0.393 -4.691 -1.503 1.00 0.00 O ATOM 0 H GLY A 26 3.567 -5.751 1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.168 -4.792 -0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.388 -6.275 -1.237 1.00 0.00 H new ATOM 326 N PHE A 27 0.604 -4.268 0.693 1.00 0.00 N ATOM 327 CA PHE A 27 -0.573 -3.423 0.817 1.00 0.00 C ATOM 328 C PHE A 27 -0.170 -2.133 1.525 1.00 0.00 C ATOM 329 O PHE A 27 0.634 -2.172 2.454 1.00 0.00 O ATOM 330 CB PHE A 27 -1.672 -4.161 1.582 1.00 0.00 C ATOM 331 CG PHE A 27 -2.252 -5.333 0.815 1.00 0.00 C ATOM 332 CD1 PHE A 27 -3.181 -5.105 -0.213 1.00 0.00 C ATOM 333 CD2 PHE A 27 -1.873 -6.649 1.126 1.00 0.00 C ATOM 334 CE1 PHE A 27 -3.784 -6.186 -0.877 1.00 0.00 C ATOM 335 CE2 PHE A 27 -2.436 -7.731 0.430 1.00 0.00 C ATOM 336 CZ PHE A 27 -3.402 -7.501 -0.564 1.00 0.00 C ATOM 0 H PHE A 27 1.081 -4.423 1.581 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.970 -3.178 -0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.268 -4.519 2.529 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.472 -3.460 1.821 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.433 -4.093 -0.495 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.146 -6.830 1.904 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.540 -6.006 -1.627 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.126 -8.740 0.659 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.850 -8.333 -1.086 1.00 0.00 H new ATOM 345 N CYS A 28 -0.683 -0.996 1.056 1.00 0.00 N ATOM 346 CA CYS A 28 -0.335 0.317 1.574 1.00 0.00 C ATOM 347 C CYS A 28 -0.979 0.534 2.941 1.00 0.00 C ATOM 348 O CYS A 28 -2.154 0.220 3.116 1.00 0.00 O ATOM 349 CB CYS A 28 -0.763 1.401 0.582 1.00 0.00 C ATOM 350 SG CYS A 28 -0.357 3.074 1.113 1.00 0.00 S ATOM 0 H CYS A 28 -1.361 -0.966 0.295 1.00 0.00 H new ATOM 0 HA CYS A 28 0.746 0.378 1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.286 1.209 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.839 1.331 0.424 1.00 0.00 H new ATOM 354 N ALA A 29 -0.210 1.038 3.912 1.00 0.00 N ATOM 355 CA ALA A 29 -0.690 1.215 5.278 1.00 0.00 C ATOM 356 C ALA A 29 -1.790 2.277 5.382 1.00 0.00 C ATOM 357 O ALA A 29 -2.595 2.237 6.309 1.00 0.00 O ATOM 358 CB ALA A 29 0.487 1.574 6.187 1.00 0.00 C ATOM 0 H ALA A 29 0.756 1.332 3.770 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.135 0.273 5.599 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.131 1.707 7.208 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.224 0.772 6.161 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.946 2.500 5.840 1.00 0.00 H new ATOM 364 N CYS A 30 -1.802 3.256 4.472 1.00 0.00 N ATOM 365 CA CYS A 30 -2.788 4.331 4.504 1.00 0.00 C ATOM 366 C CYS A 30 -4.198 3.771 4.293 1.00 0.00 C ATOM 367 O CYS A 30 -4.392 2.804 3.558 1.00 0.00 O ATOM 368 CB CYS A 30 -2.452 5.399 3.458 1.00 0.00 C ATOM 369 SG CYS A 30 -3.062 5.034 1.797 1.00 0.00 S ATOM 0 H CYS A 30 -1.135 3.323 3.703 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.758 4.803 5.486 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.868 6.353 3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.370 5.521 3.416 1.00 0.00 H new ATOM 373 N THR A 31 -5.192 4.377 4.945 1.00 0.00 N ATOM 374 CA THR A 31 -6.579 3.960 4.786 1.00 0.00 C ATOM 375 C THR A 31 -7.061 4.208 3.355 1.00 0.00 C ATOM 376 O THR A 31 -6.574 5.110 2.673 1.00 0.00 O ATOM 377 CB THR A 31 -7.474 4.645 5.832 1.00 0.00 C ATOM 378 OG1 THR A 31 -8.791 4.155 5.697 1.00 0.00 O ATOM 379 CG2 THR A 31 -7.497 6.173 5.706 1.00 0.00 C ATOM 0 H THR A 31 -5.058 5.158 5.587 1.00 0.00 H new ATOM 0 HA THR A 31 -6.645 2.886 4.961 1.00 0.00 H new ATOM 0 HB THR A 31 -7.056 4.412 6.812 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.370 4.585 6.361 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.147 6.592 6.474 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.487 6.564 5.833 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.873 6.451 4.721 1.00 0.00 H new TER 387 THR A 31