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 -51:sc= 0.18 USER MOD Set 1.2: A 20 ASN : amide:sc= 0.151 K(o=0.33,f=-1.1!) USER MOD Single : A 1 THR N :NH3+ 140:sc= 0 (180deg=-0.365) USER MOD Single : A 1 THR OG1 : rot -102:sc= 1.44 USER MOD Single : A 6 LYS NZ :NH3+ -147:sc= 1.1 (180deg=0.147) USER MOD Single : A 9 THR OG1 : rot -67:sc= 1.91 USER MOD Single : A 16 LYS NZ :NH3+ -137:sc= 2.29 (180deg=-0.911) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot -103:sc= 0.0883 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.777 -12.195 3.621 1.00 0.00 N ATOM 2 CA THR A 1 -10.270 -11.400 2.509 1.00 0.00 C ATOM 3 C THR A 1 -9.730 -9.959 2.632 1.00 0.00 C ATOM 4 O THR A 1 -10.404 -9.057 3.127 1.00 0.00 O ATOM 5 CB THR A 1 -11.799 -11.564 2.408 1.00 0.00 C ATOM 6 OG1 THR A 1 -12.302 -10.956 1.239 1.00 0.00 O ATOM 7 CG2 THR A 1 -12.599 -11.081 3.626 1.00 0.00 C ATOM 0 H1 THR A 1 -10.533 -12.823 3.961 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.967 -12.767 3.307 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.477 -11.565 4.392 1.00 0.00 H new ATOM 0 HA THR A 1 -9.895 -11.746 1.546 1.00 0.00 H new ATOM 0 HB THR A 1 -11.944 -12.644 2.370 1.00 0.00 H new ATOM 0 HG1 THR A 1 -12.710 -10.095 1.468 1.00 0.00 H new ATOM 0 HG21 THR A 1 -13.663 -11.242 3.450 1.00 0.00 H new ATOM 0 HG22 THR A 1 -12.289 -11.639 4.510 1.00 0.00 H new ATOM 0 HG23 THR A 1 -12.415 -10.018 3.784 1.00 0.00 H new ATOM 15 N PRO A 2 -8.459 -9.735 2.251 1.00 0.00 N ATOM 16 CA PRO A 2 -7.748 -8.507 2.569 1.00 0.00 C ATOM 17 C PRO A 2 -8.134 -7.372 1.614 1.00 0.00 C ATOM 18 O PRO A 2 -7.356 -6.978 0.744 1.00 0.00 O ATOM 19 CB PRO A 2 -6.265 -8.882 2.498 1.00 0.00 C ATOM 20 CG PRO A 2 -6.246 -9.964 1.418 1.00 0.00 C ATOM 21 CD PRO A 2 -7.552 -10.714 1.671 1.00 0.00 C ATOM 0 HA PRO A 2 -8.001 -8.119 3.556 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.644 -8.028 2.228 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.895 -9.256 3.453 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.213 -9.536 0.416 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.379 -10.617 1.514 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.956 -11.122 0.744 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.397 -11.554 2.348 1.00 0.00 H new ATOM 26 N PHE A 3 -9.335 -6.818 1.806 1.00 0.00 N ATOM 27 CA PHE A 3 -9.794 -5.613 1.125 1.00 0.00 C ATOM 28 C PHE A 3 -8.980 -4.394 1.575 1.00 0.00 C ATOM 29 O PHE A 3 -9.487 -3.550 2.311 1.00 0.00 O ATOM 30 CB PHE A 3 -11.287 -5.388 1.406 1.00 0.00 C ATOM 31 CG PHE A 3 -12.213 -6.430 0.810 1.00 0.00 C ATOM 32 CD1 PHE A 3 -12.545 -6.368 -0.556 1.00 0.00 C ATOM 33 CD2 PHE A 3 -12.807 -7.405 1.631 1.00 0.00 C ATOM 34 CE1 PHE A 3 -13.470 -7.277 -1.099 1.00 0.00 C ATOM 35 CE2 PHE A 3 -13.745 -8.300 1.091 1.00 0.00 C ATOM 36 CZ PHE A 3 -14.072 -8.241 -0.276 1.00 0.00 C ATOM 0 H PHE A 3 -10.024 -7.204 2.451 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.650 -5.744 0.052 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.439 -5.363 2.485 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -11.571 -4.408 1.021 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -12.089 -5.621 -1.188 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -12.542 -7.466 2.676 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -13.717 -7.233 -2.149 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -14.216 -9.035 1.727 1.00 0.00 H new ATOM 0 HZ PHE A 3 -14.786 -8.937 -0.692 1.00 0.00 H new ATOM 45 N ALA A 4 -7.727 -4.293 1.126 1.00 0.00 N ATOM 46 CA ALA A 4 -6.848 -3.163 1.394 1.00 0.00 C ATOM 47 C ALA A 4 -6.110 -2.761 0.116 1.00 0.00 C ATOM 48 O ALA A 4 -5.918 -3.578 -0.784 1.00 0.00 O ATOM 49 CB ALA A 4 -5.876 -3.526 2.521 1.00 0.00 C ATOM 0 H ALA A 4 -7.289 -5.014 0.553 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.436 -2.305 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.219 -2.680 2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.439 -3.769 3.422 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.278 -4.387 2.223 1.00 0.00 H new ATOM 55 N ILE A 5 -5.704 -1.491 0.040 1.00 0.00 N ATOM 56 CA ILE A 5 -5.020 -0.916 -1.111 1.00 0.00 C ATOM 57 C ILE A 5 -3.684 -1.637 -1.302 1.00 0.00 C ATOM 58 O ILE A 5 -2.834 -1.601 -0.413 1.00 0.00 O ATOM 59 CB ILE A 5 -4.831 0.600 -0.898 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.201 1.298 -0.790 1.00 0.00 C ATOM 61 CG2 ILE A 5 -4.009 1.217 -2.040 1.00 0.00 C ATOM 62 CD1 ILE A 5 -6.095 2.794 -0.474 1.00 0.00 C ATOM 0 H ILE A 5 -5.847 -0.822 0.797 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.613 -1.048 -2.016 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.284 0.747 0.033 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.742 1.169 -1.728 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.789 0.810 -0.013 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.890 2.286 -1.866 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.028 0.744 -2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.525 1.059 -2.987 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.094 3.224 -0.412 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.582 2.929 0.478 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.533 3.294 -1.263 1.00 0.00 H new ATOM 73 N LYS A 6 -3.493 -2.295 -2.450 1.00 0.00 N ATOM 74 CA LYS A 6 -2.287 -3.069 -2.712 1.00 0.00 C ATOM 75 C LYS A 6 -1.079 -2.180 -3.023 1.00 0.00 C ATOM 76 O LYS A 6 -1.217 -1.094 -3.590 1.00 0.00 O ATOM 77 CB LYS A 6 -2.545 -4.115 -3.802 1.00 0.00 C ATOM 78 CG LYS A 6 -3.355 -5.268 -3.196 1.00 0.00 C ATOM 79 CD LYS A 6 -3.571 -6.381 -4.229 1.00 0.00 C ATOM 80 CE LYS A 6 -4.182 -7.634 -3.588 1.00 0.00 C ATOM 81 NZ LYS A 6 -3.265 -8.272 -2.618 1.00 0.00 N ATOM 0 H LYS A 6 -4.168 -2.303 -3.215 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.029 -3.603 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.089 -3.667 -4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.601 -4.486 -4.201 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.833 -5.668 -2.327 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.319 -4.898 -2.846 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.226 -6.020 -5.022 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.619 -6.637 -4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.111 -7.366 -3.084 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.438 -8.351 -4.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.407 -9.302 -2.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.281 -8.055 -2.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.461 -7.908 -1.664 1.00 0.00 H new ATOM 91 N CYS A 7 0.108 -2.658 -2.641 1.00 0.00 N ATOM 92 CA CYS A 7 1.358 -1.911 -2.638 1.00 0.00 C ATOM 93 C CYS A 7 2.520 -2.896 -2.714 1.00 0.00 C ATOM 94 O CYS A 7 2.685 -3.706 -1.799 1.00 0.00 O ATOM 95 CB CYS A 7 1.432 -1.118 -1.333 1.00 0.00 C ATOM 96 SG CYS A 7 2.791 0.047 -1.110 1.00 0.00 S ATOM 0 H CYS A 7 0.224 -3.617 -2.312 1.00 0.00 H new ATOM 0 HA CYS A 7 1.409 -1.232 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.499 -0.563 -1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.471 -1.834 -0.512 1.00 0.00 H new ATOM 100 N ALA A 8 3.301 -2.842 -3.794 1.00 0.00 N ATOM 101 CA ALA A 8 4.531 -3.609 -3.939 1.00 0.00 C ATOM 102 C ALA A 8 5.734 -2.694 -3.713 1.00 0.00 C ATOM 103 O ALA A 8 6.721 -3.100 -3.105 1.00 0.00 O ATOM 104 CB ALA A 8 4.574 -4.232 -5.337 1.00 0.00 C ATOM 0 H ALA A 8 3.091 -2.255 -4.601 1.00 0.00 H new ATOM 0 HA ALA A 8 4.563 -4.408 -3.198 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.493 -4.807 -5.451 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.715 -4.890 -5.469 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.545 -3.443 -6.088 1.00 0.00 H new ATOM 110 N THR A 9 5.650 -1.464 -4.224 1.00 0.00 N ATOM 111 CA THR A 9 6.729 -0.494 -4.277 1.00 0.00 C ATOM 112 C THR A 9 6.425 0.711 -3.385 1.00 0.00 C ATOM 113 O THR A 9 5.272 0.998 -3.070 1.00 0.00 O ATOM 114 CB THR A 9 6.900 -0.052 -5.737 1.00 0.00 C ATOM 115 OG1 THR A 9 5.681 0.467 -6.242 1.00 0.00 O ATOM 116 CG2 THR A 9 7.349 -1.212 -6.629 1.00 0.00 C ATOM 0 H THR A 9 4.785 -1.107 -4.629 1.00 0.00 H new ATOM 0 HA THR A 9 7.650 -0.946 -3.909 1.00 0.00 H new ATOM 0 HB THR A 9 7.670 0.720 -5.751 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.019 -0.253 -6.302 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.459 -0.861 -7.655 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.305 -1.596 -6.272 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.603 -2.006 -6.596 1.00 0.00 H new ATOM 124 N ASP A 10 7.460 1.471 -3.033 1.00 0.00 N ATOM 125 CA ASP A 10 7.301 2.827 -2.530 1.00 0.00 C ATOM 126 C ASP A 10 6.461 3.624 -3.532 1.00 0.00 C ATOM 127 O ASP A 10 5.522 4.322 -3.148 1.00 0.00 O ATOM 128 CB ASP A 10 8.690 3.457 -2.334 1.00 0.00 C ATOM 129 CG ASP A 10 9.484 3.577 -3.633 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.328 2.656 -4.471 1.00 0.00 O ATOM 131 OD2 ASP A 10 10.187 4.596 -3.780 1.00 0.00 O ATOM 0 H ASP A 10 8.430 1.161 -3.090 1.00 0.00 H new ATOM 0 HA ASP A 10 6.789 2.829 -1.568 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.574 4.447 -1.894 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.257 2.856 -1.623 1.00 0.00 H new ATOM 135 N ALA A 11 6.784 3.484 -4.822 1.00 0.00 N ATOM 136 CA ALA A 11 6.089 4.117 -5.929 1.00 0.00 C ATOM 137 C ALA A 11 4.573 3.935 -5.830 1.00 0.00 C ATOM 138 O ALA A 11 3.855 4.927 -5.929 1.00 0.00 O ATOM 139 CB ALA A 11 6.646 3.618 -7.265 1.00 0.00 C ATOM 0 H ALA A 11 7.566 2.904 -5.126 1.00 0.00 H new ATOM 0 HA ALA A 11 6.270 5.190 -5.873 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.114 4.102 -8.084 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.707 3.858 -7.329 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.513 2.538 -7.334 1.00 0.00 H new ATOM 145 N ASP A 12 4.081 2.704 -5.617 1.00 0.00 N ATOM 146 CA ASP A 12 2.653 2.432 -5.436 1.00 0.00 C ATOM 147 C ASP A 12 2.052 3.427 -4.447 1.00 0.00 C ATOM 148 O ASP A 12 1.093 4.143 -4.747 1.00 0.00 O ATOM 149 CB ASP A 12 2.399 1.026 -4.859 1.00 0.00 C ATOM 150 CG ASP A 12 2.500 -0.114 -5.849 1.00 0.00 C ATOM 151 OD1 ASP A 12 1.544 -0.250 -6.643 1.00 0.00 O ATOM 152 OD2 ASP A 12 3.467 -0.898 -5.714 1.00 0.00 O ATOM 0 H ASP A 12 4.666 1.870 -5.566 1.00 0.00 H new ATOM 0 HA ASP A 12 2.196 2.514 -6.422 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.112 0.849 -4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.404 1.010 -4.413 1.00 0.00 H new ATOM 156 N CYS A 13 2.593 3.420 -3.228 1.00 0.00 N ATOM 157 CA CYS A 13 2.024 4.209 -2.152 1.00 0.00 C ATOM 158 C CYS A 13 2.210 5.695 -2.426 1.00 0.00 C ATOM 159 O CYS A 13 1.270 6.465 -2.251 1.00 0.00 O ATOM 160 CB CYS A 13 2.521 3.751 -0.776 1.00 0.00 C ATOM 161 SG CYS A 13 1.170 3.576 0.420 1.00 0.00 S ATOM 0 H CYS A 13 3.418 2.879 -2.969 1.00 0.00 H new ATOM 0 HA CYS A 13 0.948 4.038 -2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.039 2.797 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.248 4.469 -0.397 1.00 0.00 H new ATOM 165 N SER A 14 3.349 6.088 -3.007 1.00 0.00 N ATOM 166 CA SER A 14 3.639 7.448 -3.473 1.00 0.00 C ATOM 167 C SER A 14 2.837 7.833 -4.736 1.00 0.00 C ATOM 168 O SER A 14 3.319 8.572 -5.591 1.00 0.00 O ATOM 169 CB SER A 14 5.155 7.571 -3.701 1.00 0.00 C ATOM 170 OG SER A 14 5.581 8.923 -3.676 1.00 0.00 O ATOM 0 H SER A 14 4.122 5.444 -3.171 1.00 0.00 H new ATOM 0 HA SER A 14 3.321 8.155 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.685 7.008 -2.933 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.416 7.125 -4.661 1.00 0.00 H new ATOM 0 HG SER A 14 5.026 9.452 -4.286 1.00 0.00 H new ATOM 175 N ARG A 15 1.595 7.353 -4.836 1.00 0.00 N ATOM 176 CA ARG A 15 0.571 7.695 -5.807 1.00 0.00 C ATOM 177 C ARG A 15 -0.770 7.459 -5.106 1.00 0.00 C ATOM 178 O ARG A 15 -1.637 8.330 -5.104 1.00 0.00 O ATOM 179 CB ARG A 15 0.653 6.817 -7.071 1.00 0.00 C ATOM 180 CG ARG A 15 1.959 6.909 -7.870 1.00 0.00 C ATOM 181 CD ARG A 15 2.202 8.278 -8.512 1.00 0.00 C ATOM 182 NE ARG A 15 3.552 8.327 -9.092 1.00 0.00 N ATOM 183 CZ ARG A 15 4.123 9.415 -9.634 1.00 0.00 C ATOM 184 NH1 ARG A 15 3.424 10.552 -9.728 1.00 0.00 N ATOM 185 NH2 ARG A 15 5.383 9.357 -10.080 1.00 0.00 N ATOM 0 H ARG A 15 1.257 6.652 -4.176 1.00 0.00 H new ATOM 0 HA ARG A 15 0.697 8.726 -6.136 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.502 5.778 -6.778 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.173 7.086 -7.730 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.794 6.676 -7.209 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.949 6.149 -8.652 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.457 8.463 -9.286 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.089 9.064 -7.766 1.00 0.00 H new ATOM 0 HE ARG A 15 4.099 7.466 -9.082 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.463 10.589 -9.389 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.852 11.382 -10.139 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.910 8.487 -10.008 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.817 10.183 -10.492 1.00 0.00 H new ATOM 196 N LYS A 16 -0.935 6.273 -4.511 1.00 0.00 N ATOM 197 CA LYS A 16 -2.194 5.847 -3.916 1.00 0.00 C ATOM 198 C LYS A 16 -2.504 6.566 -2.594 1.00 0.00 C ATOM 199 O LYS A 16 -3.672 6.822 -2.315 1.00 0.00 O ATOM 200 CB LYS A 16 -2.183 4.325 -3.728 1.00 0.00 C ATOM 201 CG LYS A 16 -2.053 3.595 -5.074 1.00 0.00 C ATOM 202 CD LYS A 16 -1.838 2.089 -4.869 1.00 0.00 C ATOM 203 CE LYS A 16 -1.171 1.487 -6.114 1.00 0.00 C ATOM 204 NZ LYS A 16 -0.947 0.036 -5.986 1.00 0.00 N ATOM 0 H LYS A 16 -0.190 5.581 -4.431 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.994 6.124 -4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.355 4.043 -3.078 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.100 4.012 -3.230 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.952 3.759 -5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.218 4.011 -5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.215 1.917 -3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.793 1.598 -4.683 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.795 1.680 -6.986 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.217 1.985 -6.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.000 -0.202 -6.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.018 -0.239 -4.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.665 -0.476 -6.538 1.00 0.00 H new ATOM 214 N CYS A 17 -1.496 6.859 -1.762 1.00 0.00 N ATOM 215 CA CYS A 17 -1.701 7.452 -0.441 1.00 0.00 C ATOM 216 C CYS A 17 -0.509 8.340 -0.062 1.00 0.00 C ATOM 217 O CYS A 17 0.593 7.825 0.107 1.00 0.00 O ATOM 218 CB CYS A 17 -1.928 6.348 0.593 1.00 0.00 C ATOM 219 SG CYS A 17 -2.026 6.949 2.294 1.00 0.00 S ATOM 0 H CYS A 17 -0.516 6.690 -1.989 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.588 8.085 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.850 5.820 0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.117 5.623 0.520 1.00 0.00 H new ATOM 223 N PRO A 18 -0.684 9.671 0.028 1.00 0.00 N ATOM 224 CA PRO A 18 0.428 10.607 0.116 1.00 0.00 C ATOM 225 C PRO A 18 1.144 10.543 1.469 1.00 0.00 C ATOM 226 O PRO A 18 0.693 9.886 2.406 1.00 0.00 O ATOM 227 CB PRO A 18 -0.182 11.988 -0.147 1.00 0.00 C ATOM 228 CG PRO A 18 -1.617 11.831 0.350 1.00 0.00 C ATOM 229 CD PRO A 18 -1.948 10.389 -0.028 1.00 0.00 C ATOM 0 HA PRO A 18 1.203 10.365 -0.611 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.348 12.773 0.393 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.148 12.249 -1.205 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.693 11.995 1.425 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.291 12.540 -0.130 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.674 9.959 0.662 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.386 10.335 -1.025 1.00 0.00 H new ATOM 234 N GLY A 19 2.282 11.237 1.556 1.00 0.00 N ATOM 235 CA GLY A 19 3.162 11.206 2.719 1.00 0.00 C ATOM 236 C GLY A 19 4.053 9.961 2.732 1.00 0.00 C ATOM 237 O GLY A 19 4.662 9.654 3.752 1.00 0.00 O ATOM 0 H GLY A 19 2.619 11.843 0.808 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.787 12.099 2.724 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.562 11.232 3.628 1.00 0.00 H new ATOM 241 N ASN A 20 4.126 9.252 1.598 1.00 0.00 N ATOM 242 CA ASN A 20 4.918 8.048 1.364 1.00 0.00 C ATOM 243 C ASN A 20 5.031 7.115 2.579 1.00 0.00 C ATOM 244 O ASN A 20 6.141 6.762 2.978 1.00 0.00 O ATOM 245 CB ASN A 20 6.296 8.426 0.792 1.00 0.00 C ATOM 246 CG ASN A 20 6.193 8.954 -0.635 1.00 0.00 C ATOM 247 OD1 ASN A 20 5.174 9.512 -1.038 1.00 0.00 O ATOM 248 ND2 ASN A 20 7.228 8.747 -1.445 1.00 0.00 N ATOM 0 H ASN A 20 3.598 9.526 0.769 1.00 0.00 H new ATOM 0 HA ASN A 20 4.375 7.458 0.626 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.758 9.182 1.427 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.949 7.553 0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.184 9.053 -2.417 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.065 8.283 -1.094 1.00 0.00 H new ATOM 254 N PRO A 21 3.907 6.643 3.141 1.00 0.00 N ATOM 255 CA PRO A 21 3.946 5.509 4.043 1.00 0.00 C ATOM 256 C PRO A 21 4.385 4.269 3.246 1.00 0.00 C ATOM 257 O PRO A 21 4.120 4.189 2.046 1.00 0.00 O ATOM 258 CB PRO A 21 2.524 5.371 4.581 1.00 0.00 C ATOM 259 CG PRO A 21 1.655 5.944 3.462 1.00 0.00 C ATOM 260 CD PRO A 21 2.539 7.015 2.826 1.00 0.00 C ATOM 0 HA PRO A 21 4.650 5.628 4.867 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.274 4.331 4.789 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.393 5.923 5.512 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.375 5.177 2.741 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.730 6.369 3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.385 7.059 1.748 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.302 8.002 3.222 1.00 0.00 H new ATOM 265 N PRO A 22 5.079 3.311 3.876 1.00 0.00 N ATOM 266 CA PRO A 22 5.633 2.162 3.179 1.00 0.00 C ATOM 267 C PRO A 22 4.547 1.140 2.828 1.00 0.00 C ATOM 268 O PRO A 22 3.413 1.206 3.310 1.00 0.00 O ATOM 269 CB PRO A 22 6.653 1.570 4.158 1.00 0.00 C ATOM 270 CG PRO A 22 6.056 1.915 5.523 1.00 0.00 C ATOM 271 CD PRO A 22 5.447 3.297 5.280 1.00 0.00 C ATOM 0 HA PRO A 22 6.087 2.443 2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.763 0.494 4.025 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.642 2.010 4.027 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.304 1.189 5.832 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.816 1.938 6.304 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.577 3.461 5.916 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.162 4.088 5.507 1.00 0.00 H new ATOM 276 N CYS A 23 4.917 0.140 2.026 1.00 0.00 N ATOM 277 CA CYS A 23 4.089 -1.041 1.863 1.00 0.00 C ATOM 278 C CYS A 23 4.238 -1.902 3.112 1.00 0.00 C ATOM 279 O CYS A 23 5.327 -2.400 3.399 1.00 0.00 O ATOM 280 CB CYS A 23 4.487 -1.877 0.640 1.00 0.00 C ATOM 281 SG CYS A 23 4.548 -1.060 -0.968 1.00 0.00 S ATOM 0 H CYS A 23 5.781 0.130 1.485 1.00 0.00 H new ATOM 0 HA CYS A 23 3.060 -0.713 1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.471 -2.304 0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.788 -2.710 0.564 1.00 0.00 H new ATOM 285 N ARG A 24 3.137 -2.173 3.807 1.00 0.00 N ATOM 286 CA ARG A 24 3.007 -3.386 4.591 1.00 0.00 C ATOM 287 C ARG A 24 2.992 -4.557 3.599 1.00 0.00 C ATOM 288 O ARG A 24 1.929 -5.081 3.267 1.00 0.00 O ATOM 289 CB ARG A 24 1.740 -3.301 5.455 1.00 0.00 C ATOM 290 CG ARG A 24 1.636 -4.475 6.440 1.00 0.00 C ATOM 291 CD ARG A 24 0.408 -4.329 7.347 1.00 0.00 C ATOM 292 NE ARG A 24 0.520 -3.152 8.224 1.00 0.00 N ATOM 293 CZ ARG A 24 -0.430 -2.736 9.079 1.00 0.00 C ATOM 294 NH1 ARG A 24 -1.575 -3.419 9.187 1.00 0.00 N ATOM 295 NH2 ARG A 24 -0.227 -1.640 9.821 1.00 0.00 N ATOM 0 H ARG A 24 2.321 -1.562 3.840 1.00 0.00 H new ATOM 0 HA ARG A 24 3.835 -3.529 5.285 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.741 -2.362 6.009 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.861 -3.290 4.810 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.574 -5.413 5.888 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.538 -4.523 7.050 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.490 -4.243 6.734 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.295 -5.227 7.955 1.00 0.00 H new ATOM 0 HE ARG A 24 1.384 -2.611 8.179 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.726 -4.254 8.621 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.297 -3.105 9.835 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.648 -1.122 9.737 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.947 -1.323 10.470 1.00 0.00 H new ATOM 306 N ASN A 25 4.189 -4.901 3.104 1.00 0.00 N ATOM 307 CA ASN A 25 4.531 -5.987 2.182 1.00 0.00 C ATOM 308 C ASN A 25 3.321 -6.571 1.452 1.00 0.00 C ATOM 309 O ASN A 25 2.826 -7.631 1.830 1.00 0.00 O ATOM 310 CB ASN A 25 5.310 -7.085 2.921 1.00 0.00 C ATOM 311 CG ASN A 25 6.681 -6.605 3.381 1.00 0.00 C ATOM 312 OD1 ASN A 25 7.666 -6.757 2.670 1.00 0.00 O ATOM 313 ND2 ASN A 25 6.760 -6.012 4.569 1.00 0.00 N ATOM 0 H ASN A 25 5.021 -4.373 3.366 1.00 0.00 H new ATOM 0 HA ASN A 25 5.164 -5.552 1.408 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.735 -7.418 3.785 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.430 -7.948 2.266 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.659 -5.670 4.909 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.922 -5.899 5.140 1.00 0.00 H new ATOM 319 N GLY A 26 2.850 -5.882 0.408 1.00 0.00 N ATOM 320 CA GLY A 26 1.683 -6.293 -0.353 1.00 0.00 C ATOM 321 C GLY A 26 0.590 -5.232 -0.301 1.00 0.00 C ATOM 322 O GLY A 26 -0.165 -5.105 -1.265 1.00 0.00 O ATOM 0 H GLY A 26 3.276 -5.019 0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.967 -6.476 -1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.300 -7.233 0.043 1.00 0.00 H new ATOM 326 N PHE A 27 0.493 -4.479 0.805 1.00 0.00 N ATOM 327 CA PHE A 27 -0.576 -3.509 1.025 1.00 0.00 C ATOM 328 C PHE A 27 -0.025 -2.199 1.585 1.00 0.00 C ATOM 329 O PHE A 27 0.893 -2.216 2.395 1.00 0.00 O ATOM 330 CB PHE A 27 -1.622 -4.113 1.961 1.00 0.00 C ATOM 331 CG PHE A 27 -2.226 -5.405 1.443 1.00 0.00 C ATOM 332 CD1 PHE A 27 -3.343 -5.368 0.589 1.00 0.00 C ATOM 333 CD2 PHE A 27 -1.664 -6.645 1.805 1.00 0.00 C ATOM 334 CE1 PHE A 27 -3.983 -6.561 0.215 1.00 0.00 C ATOM 335 CE2 PHE A 27 -2.260 -7.840 1.367 1.00 0.00 C ATOM 336 CZ PHE A 27 -3.437 -7.800 0.602 1.00 0.00 C ATOM 0 H PHE A 27 1.162 -4.531 1.574 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.047 -3.276 0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.164 -4.300 2.932 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.419 -3.387 2.119 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.709 -4.421 0.220 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.776 -6.677 2.419 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.892 -6.528 -0.368 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.812 -8.790 1.619 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.923 -8.719 0.311 1.00 0.00 H new ATOM 345 N CYS A 28 -0.560 -1.060 1.146 1.00 0.00 N ATOM 346 CA CYS A 28 -0.126 0.266 1.585 1.00 0.00 C ATOM 347 C CYS A 28 -0.362 0.396 3.088 1.00 0.00 C ATOM 348 O CYS A 28 -1.498 0.233 3.534 1.00 0.00 O ATOM 349 CB CYS A 28 -0.949 1.348 0.865 1.00 0.00 C ATOM 350 SG CYS A 28 -0.167 2.250 -0.490 1.00 0.00 S ATOM 0 H CYS A 28 -1.319 -1.032 0.465 1.00 0.00 H new ATOM 0 HA CYS A 28 0.932 0.393 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.851 0.876 0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.267 2.076 1.611 1.00 0.00 H new ATOM 354 N ALA A 29 0.652 0.770 3.877 1.00 0.00 N ATOM 355 CA ALA A 29 0.442 1.131 5.276 1.00 0.00 C ATOM 356 C ALA A 29 -0.145 2.547 5.361 1.00 0.00 C ATOM 357 O ALA A 29 0.392 3.405 6.057 1.00 0.00 O ATOM 358 CB ALA A 29 1.769 1.019 6.035 1.00 0.00 C ATOM 0 H ALA A 29 1.622 0.829 3.568 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.270 0.448 5.739 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.614 1.288 7.080 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.137 -0.005 5.975 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.500 1.694 5.591 1.00 0.00 H new ATOM 364 N CYS A 30 -1.226 2.809 4.620 1.00 0.00 N ATOM 365 CA CYS A 30 -1.706 4.164 4.381 1.00 0.00 C ATOM 366 C CYS A 30 -2.143 4.844 5.675 1.00 0.00 C ATOM 367 O CYS A 30 -2.922 4.287 6.446 1.00 0.00 O ATOM 368 CB CYS A 30 -2.858 4.169 3.377 1.00 0.00 C ATOM 369 SG CYS A 30 -3.571 5.810 3.114 1.00 0.00 S ATOM 0 H CYS A 30 -1.789 2.086 4.172 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.872 4.728 3.964 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.502 3.778 2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.638 3.493 3.727 1.00 0.00 H new ATOM 373 N THR A 31 -1.669 6.068 5.897 1.00 0.00 N ATOM 374 CA THR A 31 -2.082 6.921 6.992 1.00 0.00 C ATOM 375 C THR A 31 -3.581 7.195 6.895 1.00 0.00 C ATOM 376 O THR A 31 -4.155 7.837 7.771 1.00 0.00 O ATOM 377 CB THR A 31 -1.260 8.212 6.888 1.00 0.00 C ATOM 378 OG1 THR A 31 -1.115 8.536 5.514 1.00 0.00 O ATOM 379 CG2 THR A 31 0.136 7.999 7.481 1.00 0.00 C ATOM 0 H THR A 31 -0.966 6.500 5.298 1.00 0.00 H new ATOM 0 HA THR A 31 -1.907 6.450 7.959 1.00 0.00 H new ATOM 0 HB THR A 31 -1.766 9.009 7.432 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.213 8.296 5.215 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.710 8.922 7.401 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.047 7.717 8.530 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.646 7.206 6.934 1.00 0.00 H new TER 387 THR A 31