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 Single : A 1 THR N :NH3+ -123:sc= 0.124 (180deg=-0.251) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0266 USER MOD Single : A 6 LYS NZ :NH3+ -168:sc= 1.04 (180deg=0.848) USER MOD Single : A 9 THR OG1 : rot -78:sc= 1.43 USER MOD Single : A 14 SER OG : rot -54:sc= 0.448 USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0507) USER MOD Single : A 20 ASN : amide:sc= 0.111 K(o=0.11,f=-5.6!) USER MOD Single : A 25 ASN : amide:sc= 0.975 K(o=0.97,f=-0.12) USER MOD Single : A 31 THR OG1 : rot 150:sc= 0.0476 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.798 -3.671 8.643 1.00 0.00 N ATOM 2 CA THR A 1 -10.980 -3.474 7.821 1.00 0.00 C ATOM 3 C THR A 1 -10.675 -4.003 6.415 1.00 0.00 C ATOM 4 O THR A 1 -9.500 -4.105 6.057 1.00 0.00 O ATOM 5 CB THR A 1 -11.338 -1.977 7.796 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.202 -1.215 7.441 1.00 0.00 O ATOM 7 CG2 THR A 1 -11.834 -1.511 9.168 1.00 0.00 C ATOM 0 H1 THR A 1 -10.045 -4.243 9.475 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.068 -4.163 8.089 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.433 -2.748 8.954 1.00 0.00 H new ATOM 0 HA THR A 1 -11.836 -4.014 8.225 1.00 0.00 H new ATOM 0 HB THR A 1 -12.130 -1.834 7.061 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.438 -0.264 7.425 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.081 -0.450 9.125 1.00 0.00 H new ATOM 0 HG22 THR A 1 -12.722 -2.079 9.446 1.00 0.00 H new ATOM 0 HG23 THR A 1 -11.053 -1.672 9.911 1.00 0.00 H new ATOM 15 N PRO A 2 -11.692 -4.346 5.605 1.00 0.00 N ATOM 16 CA PRO A 2 -11.494 -4.777 4.228 1.00 0.00 C ATOM 17 C PRO A 2 -11.142 -3.567 3.350 1.00 0.00 C ATOM 18 O PRO A 2 -11.901 -3.184 2.464 1.00 0.00 O ATOM 19 CB PRO A 2 -12.816 -5.449 3.835 1.00 0.00 C ATOM 20 CG PRO A 2 -13.848 -4.683 4.661 1.00 0.00 C ATOM 21 CD PRO A 2 -13.100 -4.411 5.968 1.00 0.00 C ATOM 0 HA PRO A 2 -10.665 -5.473 4.101 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.010 -5.363 2.766 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.815 -6.512 4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.154 -3.759 4.170 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.751 -5.271 4.826 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -13.431 -3.477 6.423 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.281 -5.202 6.696 1.00 0.00 H new ATOM 26 N PHE A 3 -9.977 -2.963 3.604 1.00 0.00 N ATOM 27 CA PHE A 3 -9.472 -1.786 2.908 1.00 0.00 C ATOM 28 C PHE A 3 -8.022 -2.053 2.497 1.00 0.00 C ATOM 29 O PHE A 3 -7.131 -1.220 2.662 1.00 0.00 O ATOM 30 CB PHE A 3 -9.625 -0.566 3.829 1.00 0.00 C ATOM 31 CG PHE A 3 -9.575 0.773 3.122 1.00 0.00 C ATOM 32 CD1 PHE A 3 -10.682 1.200 2.364 1.00 0.00 C ATOM 33 CD2 PHE A 3 -8.466 1.624 3.282 1.00 0.00 C ATOM 34 CE1 PHE A 3 -10.691 2.484 1.789 1.00 0.00 C ATOM 35 CE2 PHE A 3 -8.486 2.916 2.724 1.00 0.00 C ATOM 36 CZ PHE A 3 -9.598 3.347 1.980 1.00 0.00 C ATOM 0 H PHE A 3 -9.340 -3.296 4.327 1.00 0.00 H new ATOM 0 HA PHE A 3 -10.036 -1.575 1.999 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.574 -0.646 4.360 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.836 -0.594 4.580 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.526 0.541 2.224 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.600 1.286 3.832 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -11.538 2.807 1.201 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.645 3.578 2.868 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.613 4.340 1.556 1.00 0.00 H new ATOM 45 N ALA A 4 -7.776 -3.263 1.987 1.00 0.00 N ATOM 46 CA ALA A 4 -6.443 -3.777 1.719 1.00 0.00 C ATOM 47 C ALA A 4 -5.876 -3.187 0.425 1.00 0.00 C ATOM 48 O ALA A 4 -5.658 -3.903 -0.551 1.00 0.00 O ATOM 49 CB ALA A 4 -6.502 -5.308 1.692 1.00 0.00 C ATOM 0 H ALA A 4 -8.517 -3.921 1.746 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.759 -3.473 2.512 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.508 -5.707 1.492 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.853 -5.676 2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.187 -5.632 0.909 1.00 0.00 H new ATOM 55 N ILE A 5 -5.619 -1.877 0.419 1.00 0.00 N ATOM 56 CA ILE A 5 -4.983 -1.194 -0.701 1.00 0.00 C ATOM 57 C ILE A 5 -3.609 -1.827 -0.948 1.00 0.00 C ATOM 58 O ILE A 5 -2.701 -1.676 -0.130 1.00 0.00 O ATOM 59 CB ILE A 5 -4.883 0.322 -0.431 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.291 0.937 -0.332 1.00 0.00 C ATOM 61 CG2 ILE A 5 -4.085 1.009 -1.555 1.00 0.00 C ATOM 62 CD1 ILE A 5 -6.282 2.394 0.144 1.00 0.00 C ATOM 0 H ILE A 5 -5.849 -1.260 1.198 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.587 -1.310 -1.601 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.364 0.476 0.515 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.773 0.884 -1.308 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.893 0.341 0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.021 2.078 -1.354 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.081 0.587 -1.599 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.588 0.848 -2.509 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.305 2.767 0.192 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.828 2.451 1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.706 3.001 -0.554 1.00 0.00 H new ATOM 73 N LYS A 6 -3.447 -2.537 -2.069 1.00 0.00 N ATOM 74 CA LYS A 6 -2.155 -3.088 -2.431 1.00 0.00 C ATOM 75 C LYS A 6 -1.110 -1.988 -2.612 1.00 0.00 C ATOM 76 O LYS A 6 -1.412 -0.863 -3.003 1.00 0.00 O ATOM 77 CB LYS A 6 -2.219 -3.935 -3.710 1.00 0.00 C ATOM 78 CG LYS A 6 -2.637 -5.388 -3.444 1.00 0.00 C ATOM 79 CD LYS A 6 -2.049 -6.309 -4.525 1.00 0.00 C ATOM 80 CE LYS A 6 -0.707 -6.968 -4.140 1.00 0.00 C ATOM 81 NZ LYS A 6 0.321 -6.043 -3.607 1.00 0.00 N ATOM 0 H LYS A 6 -4.195 -2.738 -2.732 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.862 -3.734 -1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.925 -3.481 -4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.243 -3.926 -4.195 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.290 -5.701 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.724 -5.467 -3.439 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.773 -7.092 -4.751 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.908 -5.732 -5.439 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.900 -7.739 -3.394 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.301 -7.469 -5.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.240 -6.529 -3.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.395 -5.211 -4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.051 -5.738 -2.650 1.00 0.00 H new ATOM 91 N CYS A 7 0.135 -2.386 -2.374 1.00 0.00 N ATOM 92 CA CYS A 7 1.352 -1.709 -2.769 1.00 0.00 C ATOM 93 C CYS A 7 2.075 -2.629 -3.755 1.00 0.00 C ATOM 94 O CYS A 7 1.764 -3.825 -3.821 1.00 0.00 O ATOM 95 CB CYS A 7 2.165 -1.443 -1.500 1.00 0.00 C ATOM 96 SG CYS A 7 3.903 -1.027 -1.703 1.00 0.00 S ATOM 0 H CYS A 7 0.327 -3.249 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 7 1.178 -0.751 -3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.685 -0.629 -0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.102 -2.329 -0.868 1.00 0.00 H new ATOM 100 N ALA A 8 3.003 -2.075 -4.537 1.00 0.00 N ATOM 101 CA ALA A 8 3.951 -2.834 -5.336 1.00 0.00 C ATOM 102 C ALA A 8 5.335 -2.267 -5.036 1.00 0.00 C ATOM 103 O ALA A 8 6.041 -2.844 -4.211 1.00 0.00 O ATOM 104 CB ALA A 8 3.563 -2.818 -6.816 1.00 0.00 C ATOM 0 H ALA A 8 3.114 -1.065 -4.631 1.00 0.00 H new ATOM 0 HA ALA A 8 3.949 -3.893 -5.077 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.290 -3.394 -7.389 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.574 -3.259 -6.938 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.548 -1.790 -7.177 1.00 0.00 H new ATOM 110 N THR A 9 5.702 -1.117 -5.609 1.00 0.00 N ATOM 111 CA THR A 9 6.840 -0.369 -5.083 1.00 0.00 C ATOM 112 C THR A 9 6.377 0.484 -3.897 1.00 0.00 C ATOM 113 O THR A 9 5.194 0.806 -3.773 1.00 0.00 O ATOM 114 CB THR A 9 7.493 0.491 -6.171 1.00 0.00 C ATOM 115 OG1 THR A 9 6.573 1.433 -6.668 1.00 0.00 O ATOM 116 CG2 THR A 9 8.009 -0.364 -7.330 1.00 0.00 C ATOM 0 H THR A 9 5.241 -0.695 -6.415 1.00 0.00 H new ATOM 0 HA THR A 9 7.600 -1.071 -4.740 1.00 0.00 H new ATOM 0 HB THR A 9 8.339 1.004 -5.714 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.957 0.992 -7.290 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.465 0.280 -8.082 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.751 -1.071 -6.959 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.179 -0.911 -7.776 1.00 0.00 H new ATOM 124 N ASP A 10 7.320 0.892 -3.050 1.00 0.00 N ATOM 125 CA ASP A 10 7.127 1.963 -2.085 1.00 0.00 C ATOM 126 C ASP A 10 6.565 3.187 -2.812 1.00 0.00 C ATOM 127 O ASP A 10 5.580 3.782 -2.375 1.00 0.00 O ATOM 128 CB ASP A 10 8.469 2.276 -1.402 1.00 0.00 C ATOM 129 CG ASP A 10 9.555 2.736 -2.372 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.518 2.255 -3.530 1.00 0.00 O ATOM 131 OD2 ASP A 10 10.381 3.569 -1.950 1.00 0.00 O ATOM 0 H ASP A 10 8.252 0.479 -3.017 1.00 0.00 H new ATOM 0 HA ASP A 10 6.417 1.666 -1.313 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.313 3.050 -0.650 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.816 1.386 -0.876 1.00 0.00 H new ATOM 135 N ALA A 11 7.167 3.519 -3.959 1.00 0.00 N ATOM 136 CA ALA A 11 6.697 4.570 -4.842 1.00 0.00 C ATOM 137 C ALA A 11 5.199 4.422 -5.122 1.00 0.00 C ATOM 138 O ALA A 11 4.472 5.394 -4.963 1.00 0.00 O ATOM 139 CB ALA A 11 7.533 4.627 -6.122 1.00 0.00 C ATOM 0 H ALA A 11 8.008 3.052 -4.298 1.00 0.00 H new ATOM 0 HA ALA A 11 6.829 5.528 -4.340 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.159 5.423 -6.766 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.574 4.825 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.462 3.674 -6.646 1.00 0.00 H new ATOM 145 N ASP A 12 4.712 3.235 -5.499 1.00 0.00 N ATOM 146 CA ASP A 12 3.290 3.027 -5.786 1.00 0.00 C ATOM 147 C ASP A 12 2.394 3.416 -4.613 1.00 0.00 C ATOM 148 O ASP A 12 1.344 4.032 -4.801 1.00 0.00 O ATOM 149 CB ASP A 12 2.987 1.584 -6.206 1.00 0.00 C ATOM 150 CG ASP A 12 3.581 1.265 -7.560 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.228 1.990 -8.517 1.00 0.00 O ATOM 152 OD2 ASP A 12 4.406 0.325 -7.595 1.00 0.00 O ATOM 0 H ASP A 12 5.286 2.400 -5.613 1.00 0.00 H new ATOM 0 HA ASP A 12 3.065 3.687 -6.623 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.386 0.896 -5.461 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.908 1.431 -6.236 1.00 0.00 H new ATOM 156 N CYS A 13 2.788 3.051 -3.393 1.00 0.00 N ATOM 157 CA CYS A 13 2.050 3.497 -2.218 1.00 0.00 C ATOM 158 C CYS A 13 2.133 5.018 -2.103 1.00 0.00 C ATOM 159 O CYS A 13 1.105 5.697 -2.062 1.00 0.00 O ATOM 160 CB CYS A 13 2.583 2.798 -0.975 1.00 0.00 C ATOM 161 SG CYS A 13 1.836 3.325 0.579 1.00 0.00 S ATOM 0 H CYS A 13 3.596 2.461 -3.197 1.00 0.00 H new ATOM 0 HA CYS A 13 0.998 3.231 -2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.431 1.725 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.659 2.963 -0.917 1.00 0.00 H new ATOM 165 N SER A 14 3.355 5.549 -2.158 1.00 0.00 N ATOM 166 CA SER A 14 3.683 6.973 -2.179 1.00 0.00 C ATOM 167 C SER A 14 3.355 7.619 -3.538 1.00 0.00 C ATOM 168 O SER A 14 4.177 8.338 -4.106 1.00 0.00 O ATOM 169 CB SER A 14 5.175 7.098 -1.836 1.00 0.00 C ATOM 170 OG SER A 14 5.584 8.449 -1.817 1.00 0.00 O ATOM 0 H SER A 14 4.189 4.963 -2.191 1.00 0.00 H new ATOM 0 HA SER A 14 3.078 7.510 -1.448 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.366 6.644 -0.864 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.766 6.547 -2.567 1.00 0.00 H new ATOM 0 HG SER A 14 5.338 8.877 -2.664 1.00 0.00 H new ATOM 175 N ARG A 15 2.150 7.369 -4.050 1.00 0.00 N ATOM 176 CA ARG A 15 1.680 7.726 -5.384 1.00 0.00 C ATOM 177 C ARG A 15 0.165 7.554 -5.356 1.00 0.00 C ATOM 178 O ARG A 15 -0.572 8.483 -5.670 1.00 0.00 O ATOM 179 CB ARG A 15 2.359 6.824 -6.430 1.00 0.00 C ATOM 180 CG ARG A 15 1.818 6.860 -7.866 1.00 0.00 C ATOM 181 CD ARG A 15 2.321 5.605 -8.602 1.00 0.00 C ATOM 182 NE ARG A 15 2.083 5.679 -10.050 1.00 0.00 N ATOM 183 CZ ARG A 15 2.405 4.726 -10.944 1.00 0.00 C ATOM 184 NH1 ARG A 15 2.894 3.541 -10.566 1.00 0.00 N ATOM 185 NH2 ARG A 15 2.234 4.971 -12.249 1.00 0.00 N ATOM 0 H ARG A 15 1.434 6.882 -3.510 1.00 0.00 H new ATOM 0 HA ARG A 15 1.930 8.751 -5.659 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.416 7.088 -6.464 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.298 5.795 -6.075 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.728 6.886 -7.861 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.156 7.761 -8.377 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.388 5.480 -8.417 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.822 4.724 -8.198 1.00 0.00 H new ATOM 0 HE ARG A 15 1.636 6.523 -10.408 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.032 3.339 -9.576 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.129 2.839 -11.268 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.864 5.871 -12.555 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.474 4.258 -12.938 1.00 0.00 H new ATOM 196 N LYS A 16 -0.303 6.374 -4.926 1.00 0.00 N ATOM 197 CA LYS A 16 -1.709 6.170 -4.617 1.00 0.00 C ATOM 198 C LYS A 16 -2.115 7.122 -3.481 1.00 0.00 C ATOM 199 O LYS A 16 -3.144 7.787 -3.574 1.00 0.00 O ATOM 200 CB LYS A 16 -1.955 4.692 -4.258 1.00 0.00 C ATOM 201 CG LYS A 16 -3.363 4.173 -4.599 1.00 0.00 C ATOM 202 CD LYS A 16 -4.490 4.888 -3.835 1.00 0.00 C ATOM 203 CE LYS A 16 -5.887 4.327 -4.139 1.00 0.00 C ATOM 204 NZ LYS A 16 -6.060 2.930 -3.690 1.00 0.00 N ATOM 0 H LYS A 16 0.281 5.549 -4.787 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.329 6.398 -5.484 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.220 4.078 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.782 4.558 -3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.533 4.288 -5.670 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.409 3.106 -4.381 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.300 4.808 -2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.471 5.949 -4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.637 4.953 -3.656 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.069 4.383 -5.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.065 2.668 -3.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.501 2.298 -4.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.737 2.839 -2.706 1.00 0.00 H new ATOM 214 N CYS A 17 -1.327 7.163 -2.402 1.00 0.00 N ATOM 215 CA CYS A 17 -1.646 7.908 -1.188 1.00 0.00 C ATOM 216 C CYS A 17 -0.504 8.869 -0.834 1.00 0.00 C ATOM 217 O CYS A 17 0.655 8.463 -0.887 1.00 0.00 O ATOM 218 CB CYS A 17 -1.909 6.905 -0.068 1.00 0.00 C ATOM 219 SG CYS A 17 -2.157 7.612 1.577 1.00 0.00 S ATOM 0 H CYS A 17 -0.436 6.670 -2.351 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.537 8.518 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.791 6.321 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.069 6.211 -0.022 1.00 0.00 H new ATOM 223 N PRO A 18 -0.797 10.143 -0.515 1.00 0.00 N ATOM 224 CA PRO A 18 0.219 11.128 -0.178 1.00 0.00 C ATOM 225 C PRO A 18 0.759 10.886 1.236 1.00 0.00 C ATOM 226 O PRO A 18 0.343 9.954 1.920 1.00 0.00 O ATOM 227 CB PRO A 18 -0.491 12.481 -0.299 1.00 0.00 C ATOM 228 CG PRO A 18 -1.923 12.145 0.112 1.00 0.00 C ATOM 229 CD PRO A 18 -2.122 10.747 -0.470 1.00 0.00 C ATOM 0 HA PRO A 18 1.088 11.077 -0.835 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -0.047 13.231 0.355 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.443 12.875 -1.314 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.046 12.154 1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.639 12.859 -0.296 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.799 10.159 0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.563 10.797 -1.466 1.00 0.00 H new ATOM 234 N GLY A 19 1.693 11.733 1.676 1.00 0.00 N ATOM 235 CA GLY A 19 2.375 11.553 2.951 1.00 0.00 C ATOM 236 C GLY A 19 3.254 10.305 2.909 1.00 0.00 C ATOM 237 O GLY A 19 3.325 9.560 3.880 1.00 0.00 O ATOM 0 H GLY A 19 1.994 12.558 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.985 12.429 3.172 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.643 11.464 3.754 1.00 0.00 H new ATOM 241 N ASN A 20 3.910 10.111 1.757 1.00 0.00 N ATOM 242 CA ASN A 20 4.769 9.004 1.342 1.00 0.00 C ATOM 243 C ASN A 20 4.771 7.810 2.306 1.00 0.00 C ATOM 244 O ASN A 20 5.769 7.591 2.995 1.00 0.00 O ATOM 245 CB ASN A 20 6.195 9.527 1.088 1.00 0.00 C ATOM 246 CG ASN A 20 6.266 10.647 0.045 1.00 0.00 C ATOM 247 OD1 ASN A 20 5.291 11.354 -0.204 1.00 0.00 O ATOM 248 ND2 ASN A 20 7.435 10.847 -0.556 1.00 0.00 N ATOM 0 H ASN A 20 3.841 10.806 1.014 1.00 0.00 H new ATOM 0 HA ASN A 20 4.349 8.609 0.417 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.611 9.891 2.027 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.823 8.698 0.761 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.536 11.599 -1.238 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.231 10.249 -0.335 1.00 0.00 H new ATOM 254 N PRO A 21 3.681 7.031 2.381 1.00 0.00 N ATOM 255 CA PRO A 21 3.559 5.990 3.384 1.00 0.00 C ATOM 256 C PRO A 21 4.409 4.775 2.991 1.00 0.00 C ATOM 257 O PRO A 21 4.611 4.530 1.800 1.00 0.00 O ATOM 258 CB PRO A 21 2.066 5.639 3.460 1.00 0.00 C ATOM 259 CG PRO A 21 1.360 6.670 2.575 1.00 0.00 C ATOM 260 CD PRO A 21 2.449 7.149 1.621 1.00 0.00 C ATOM 0 HA PRO A 21 3.921 6.319 4.358 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.882 4.625 3.105 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.703 5.688 4.487 1.00 0.00 H new ATOM 0 HG2 PRO A 21 0.524 6.226 2.035 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.957 7.493 3.165 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.481 6.540 0.718 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.275 8.178 1.305 1.00 0.00 H new ATOM 265 N PRO A 22 4.900 3.996 3.967 1.00 0.00 N ATOM 266 CA PRO A 22 5.610 2.754 3.707 1.00 0.00 C ATOM 267 C PRO A 22 4.622 1.657 3.283 1.00 0.00 C ATOM 268 O PRO A 22 3.417 1.894 3.178 1.00 0.00 O ATOM 269 CB PRO A 22 6.308 2.426 5.031 1.00 0.00 C ATOM 270 CG PRO A 22 5.345 2.988 6.076 1.00 0.00 C ATOM 271 CD PRO A 22 4.789 4.240 5.397 1.00 0.00 C ATOM 0 HA PRO A 22 6.329 2.833 2.891 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.456 1.353 5.154 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.291 2.893 5.096 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.555 2.277 6.320 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.857 3.228 7.008 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.752 4.414 5.685 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.353 5.126 5.688 1.00 0.00 H new ATOM 276 N CYS A 23 5.128 0.438 3.066 1.00 0.00 N ATOM 277 CA CYS A 23 4.308 -0.718 2.724 1.00 0.00 C ATOM 278 C CYS A 23 4.572 -1.848 3.704 1.00 0.00 C ATOM 279 O CYS A 23 5.655 -1.936 4.278 1.00 0.00 O ATOM 280 CB CYS A 23 4.574 -1.194 1.292 1.00 0.00 C ATOM 281 SG CYS A 23 4.276 0.056 0.030 1.00 0.00 S ATOM 0 H CYS A 23 6.125 0.230 3.124 1.00 0.00 H new ATOM 0 HA CYS A 23 3.262 -0.417 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.609 -1.528 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.944 -2.059 1.086 1.00 0.00 H new ATOM 285 N ARG A 24 3.582 -2.728 3.875 1.00 0.00 N ATOM 286 CA ARG A 24 3.668 -3.933 4.681 1.00 0.00 C ATOM 287 C ARG A 24 3.094 -5.075 3.846 1.00 0.00 C ATOM 288 O ARG A 24 1.947 -4.994 3.413 1.00 0.00 O ATOM 289 CB ARG A 24 2.882 -3.726 5.983 1.00 0.00 C ATOM 290 CG ARG A 24 2.983 -4.944 6.910 1.00 0.00 C ATOM 291 CD ARG A 24 2.227 -4.679 8.218 1.00 0.00 C ATOM 292 NE ARG A 24 2.298 -5.842 9.118 1.00 0.00 N ATOM 293 CZ ARG A 24 1.718 -5.914 10.326 1.00 0.00 C ATOM 294 NH1 ARG A 24 1.018 -4.872 10.790 1.00 0.00 N ATOM 295 NH2 ARG A 24 1.839 -7.022 11.064 1.00 0.00 N ATOM 0 H ARG A 24 2.668 -2.610 3.437 1.00 0.00 H new ATOM 0 HA ARG A 24 4.696 -4.168 4.956 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.260 -2.844 6.500 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.835 -3.534 5.749 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.570 -5.822 6.414 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.029 -5.161 7.124 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.649 -3.805 8.714 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.184 -4.449 7.998 1.00 0.00 H new ATOM 0 HE ARG A 24 2.828 -6.654 8.800 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.927 -4.027 10.226 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.576 -4.923 11.708 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.373 -7.815 10.709 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.397 -7.074 11.982 1.00 0.00 H new ATOM 306 N ASN A 25 3.889 -6.119 3.595 1.00 0.00 N ATOM 307 CA ASN A 25 3.479 -7.315 2.858 1.00 0.00 C ATOM 308 C ASN A 25 2.794 -6.954 1.530 1.00 0.00 C ATOM 309 O ASN A 25 1.796 -7.551 1.137 1.00 0.00 O ATOM 310 CB ASN A 25 2.604 -8.202 3.763 1.00 0.00 C ATOM 311 CG ASN A 25 2.608 -9.673 3.346 1.00 0.00 C ATOM 312 OD1 ASN A 25 3.155 -10.512 4.052 1.00 0.00 O ATOM 313 ND2 ASN A 25 2.001 -10.012 2.215 1.00 0.00 N ATOM 0 H ASN A 25 4.859 -6.156 3.907 1.00 0.00 H new ATOM 0 HA ASN A 25 4.364 -7.889 2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.957 -8.121 4.791 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.580 -7.829 3.747 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.984 -10.988 1.918 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.552 -9.297 1.643 1.00 0.00 H new ATOM 319 N GLY A 26 3.330 -5.950 0.830 1.00 0.00 N ATOM 320 CA GLY A 26 2.769 -5.486 -0.428 1.00 0.00 C ATOM 321 C GLY A 26 1.366 -4.889 -0.279 1.00 0.00 C ATOM 322 O GLY A 26 0.581 -4.939 -1.231 1.00 0.00 O ATOM 0 H GLY A 26 4.164 -5.441 1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.432 -4.736 -0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.730 -6.319 -1.130 1.00 0.00 H new ATOM 326 N PHE A 27 1.072 -4.266 0.866 1.00 0.00 N ATOM 327 CA PHE A 27 -0.080 -3.398 1.071 1.00 0.00 C ATOM 328 C PHE A 27 0.415 -2.032 1.527 1.00 0.00 C ATOM 329 O PHE A 27 1.386 -1.952 2.278 1.00 0.00 O ATOM 330 CB PHE A 27 -1.054 -4.020 2.074 1.00 0.00 C ATOM 331 CG PHE A 27 -1.670 -5.309 1.567 1.00 0.00 C ATOM 332 CD1 PHE A 27 -2.756 -5.262 0.675 1.00 0.00 C ATOM 333 CD2 PHE A 27 -1.081 -6.545 1.885 1.00 0.00 C ATOM 334 CE1 PHE A 27 -3.260 -6.447 0.112 1.00 0.00 C ATOM 335 CE2 PHE A 27 -1.576 -7.731 1.312 1.00 0.00 C ATOM 336 CZ PHE A 27 -2.669 -7.683 0.429 1.00 0.00 C ATOM 0 H PHE A 27 1.652 -4.358 1.700 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.630 -3.277 0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.530 -4.216 3.010 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.847 -3.306 2.296 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.204 -4.313 0.422 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.247 -6.584 2.570 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.101 -6.408 -0.564 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.116 -8.679 1.551 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.054 -8.594 -0.005 1.00 0.00 H new ATOM 345 N CYS A 28 -0.215 -0.967 1.028 1.00 0.00 N ATOM 346 CA CYS A 28 0.205 0.414 1.228 1.00 0.00 C ATOM 347 C CYS A 28 -0.267 0.908 2.590 1.00 0.00 C ATOM 348 O CYS A 28 -1.471 0.915 2.847 1.00 0.00 O ATOM 349 CB CYS A 28 -0.412 1.272 0.122 1.00 0.00 C ATOM 350 SG CYS A 28 -0.206 3.058 0.310 1.00 0.00 S ATOM 0 H CYS A 28 -1.056 -1.048 0.457 1.00 0.00 H new ATOM 0 HA CYS A 28 1.292 0.482 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.024 0.973 -0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.478 1.051 0.068 1.00 0.00 H new ATOM 354 N ALA A 29 0.646 1.339 3.467 1.00 0.00 N ATOM 355 CA ALA A 29 0.294 1.754 4.821 1.00 0.00 C ATOM 356 C ALA A 29 -0.269 3.181 4.836 1.00 0.00 C ATOM 357 O ALA A 29 0.147 4.010 5.642 1.00 0.00 O ATOM 358 CB ALA A 29 1.516 1.614 5.734 1.00 0.00 C ATOM 0 H ALA A 29 1.642 1.408 3.256 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.495 1.103 5.199 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.252 1.924 6.745 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.843 0.574 5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.323 2.244 5.360 1.00 0.00 H new ATOM 364 N CYS A 30 -1.224 3.469 3.950 1.00 0.00 N ATOM 365 CA CYS A 30 -1.869 4.773 3.849 1.00 0.00 C ATOM 366 C CYS A 30 -2.705 5.032 5.099 1.00 0.00 C ATOM 367 O CYS A 30 -2.535 6.029 5.795 1.00 0.00 O ATOM 368 CB CYS A 30 -2.765 4.793 2.611 1.00 0.00 C ATOM 369 SG CYS A 30 -3.628 6.356 2.352 1.00 0.00 S ATOM 0 H CYS A 30 -1.574 2.790 3.274 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.111 5.552 3.763 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.158 4.576 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.501 3.993 2.695 1.00 0.00 H new ATOM 373 N THR A 31 -3.617 4.103 5.395 1.00 0.00 N ATOM 374 CA THR A 31 -4.489 4.154 6.552 1.00 0.00 C ATOM 375 C THR A 31 -3.661 4.250 7.837 1.00 0.00 C ATOM 376 O THR A 31 -3.406 3.243 8.498 1.00 0.00 O ATOM 377 CB THR A 31 -5.386 2.909 6.499 1.00 0.00 C ATOM 378 OG1 THR A 31 -5.829 2.737 5.166 1.00 0.00 O ATOM 379 CG2 THR A 31 -6.605 3.026 7.418 1.00 0.00 C ATOM 0 H THR A 31 -3.767 3.276 4.816 1.00 0.00 H new ATOM 0 HA THR A 31 -5.121 5.042 6.545 1.00 0.00 H new ATOM 0 HB THR A 31 -4.801 2.056 6.841 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.970 1.784 4.989 1.00 0.00 H new ATOM 0 HG21 THR A 31 -7.206 2.120 7.343 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.273 3.157 8.448 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.205 3.885 7.118 1.00 0.00 H new TER 387 THR A 31