USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 ARG N :NH3+ 163:sc= -0.264 (180deg=-0.965) USER MOD Single : A 8 MET CE :methyl -179:sc= -0.556 (180deg=-0.571) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -163:sc= -0.0376 (180deg=-0.346) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0349 USER MOD Single : A 25 HIS : no HD1:sc= -0.063 X(o=-0.063,f=-0.063) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.828 7.893 -9.885 1.00 0.00 N ATOM 2 CA ARG A 1 3.005 6.414 -9.816 1.00 0.00 C ATOM 3 C ARG A 1 4.158 6.083 -8.863 1.00 0.00 C ATOM 4 O ARG A 1 4.758 5.022 -8.929 1.00 0.00 O ATOM 5 CB ARG A 1 3.295 5.838 -11.208 1.00 0.00 C ATOM 6 CG ARG A 1 4.480 6.579 -11.838 1.00 0.00 C ATOM 7 CD ARG A 1 4.716 6.033 -13.248 1.00 0.00 C ATOM 8 NE ARG A 1 4.931 4.560 -13.168 1.00 0.00 N ATOM 9 CZ ARG A 1 5.961 4.097 -12.513 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.114 4.693 -12.648 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.803 3.055 -11.744 1.00 0.00 N ATOM 0 H1 ARG A 1 2.262 8.136 -10.723 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.339 8.224 -9.029 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.759 8.351 -9.951 1.00 0.00 H new ATOM 0 HA ARG A 1 2.083 5.966 -9.445 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.518 4.774 -11.132 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.414 5.935 -11.843 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.277 7.649 -11.878 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.374 6.447 -11.228 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.860 6.255 -13.886 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.583 6.516 -13.699 1.00 0.00 H new ATOM 0 HE ARG A 1 4.279 3.920 -13.621 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.199 5.506 -13.257 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.930 4.345 -12.144 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.886 2.616 -11.662 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.596 2.679 -11.225 1.00 0.00 H new ATOM 27 N VAL A 2 4.450 6.994 -7.968 1.00 0.00 N ATOM 28 CA VAL A 2 5.572 6.743 -7.011 1.00 0.00 C ATOM 29 C VAL A 2 5.044 5.816 -5.912 1.00 0.00 C ATOM 30 O VAL A 2 4.284 6.173 -5.044 1.00 0.00 O ATOM 31 CB VAL A 2 6.115 8.071 -6.430 1.00 0.00 C ATOM 32 CG1 VAL A 2 4.964 9.004 -6.054 1.00 0.00 C ATOM 33 CG2 VAL A 2 7.009 7.820 -5.190 1.00 0.00 C ATOM 0 H VAL A 2 3.969 7.887 -7.859 1.00 0.00 H new ATOM 0 HA VAL A 2 6.410 6.269 -7.522 1.00 0.00 H new ATOM 0 HB VAL A 2 6.722 8.543 -7.203 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.366 9.932 -5.647 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.369 9.224 -6.941 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.335 8.522 -5.305 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.374 8.772 -4.806 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.427 7.317 -4.418 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.855 7.194 -5.472 1.00 0.00 H new ATOM 43 N CYS A 3 5.477 4.621 -6.032 1.00 0.00 N ATOM 44 CA CYS A 3 5.169 3.562 -5.014 1.00 0.00 C ATOM 45 C CYS A 3 6.249 2.462 -5.049 1.00 0.00 C ATOM 46 O CYS A 3 6.074 1.462 -5.717 1.00 0.00 O ATOM 47 CB CYS A 3 3.833 2.939 -5.314 1.00 0.00 C ATOM 48 SG CYS A 3 3.312 1.605 -4.212 1.00 0.00 S ATOM 0 H CYS A 3 6.052 4.301 -6.811 1.00 0.00 H new ATOM 0 HA CYS A 3 5.150 4.024 -4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.075 3.722 -5.287 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.856 2.553 -6.333 1.00 0.00 H new ATOM 53 N PRO A 4 7.353 2.649 -4.337 1.00 0.00 N ATOM 54 CA PRO A 4 8.445 1.648 -4.341 1.00 0.00 C ATOM 55 C PRO A 4 7.893 0.243 -4.001 1.00 0.00 C ATOM 56 O PRO A 4 7.015 0.112 -3.173 1.00 0.00 O ATOM 57 CB PRO A 4 9.456 2.186 -3.281 1.00 0.00 C ATOM 58 CG PRO A 4 9.104 3.698 -3.084 1.00 0.00 C ATOM 59 CD PRO A 4 7.615 3.838 -3.484 1.00 0.00 C ATOM 0 HA PRO A 4 8.925 1.527 -5.312 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.367 1.638 -2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.483 2.065 -3.624 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.262 4.005 -2.050 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.737 4.331 -3.705 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.967 3.850 -2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.434 4.766 -4.027 1.00 0.00 H new ATOM 67 N ARG A 5 8.416 -0.778 -4.646 1.00 0.00 N ATOM 68 CA ARG A 5 7.878 -2.161 -4.421 1.00 0.00 C ATOM 69 C ARG A 5 8.332 -2.721 -3.067 1.00 0.00 C ATOM 70 O ARG A 5 9.418 -3.252 -2.947 1.00 0.00 O ATOM 71 CB ARG A 5 8.390 -3.075 -5.554 1.00 0.00 C ATOM 72 CG ARG A 5 7.631 -4.415 -5.538 1.00 0.00 C ATOM 73 CD ARG A 5 8.238 -5.376 -6.570 1.00 0.00 C ATOM 74 NE ARG A 5 9.581 -5.818 -6.088 1.00 0.00 N ATOM 75 CZ ARG A 5 10.240 -6.740 -6.744 1.00 0.00 C ATOM 76 NH1 ARG A 5 9.581 -7.595 -7.480 1.00 0.00 N ATOM 77 NH2 ARG A 5 11.540 -6.776 -6.638 1.00 0.00 N ATOM 0 H ARG A 5 9.185 -0.714 -5.313 1.00 0.00 H new ATOM 0 HA ARG A 5 6.789 -2.121 -4.419 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.255 -2.583 -6.517 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.459 -3.252 -5.434 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.680 -4.858 -4.543 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.577 -4.248 -5.761 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.586 -6.238 -6.712 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.328 -4.882 -7.537 1.00 0.00 H new ATOM 0 HE ARG A 5 9.984 -5.402 -5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.564 -7.540 -7.539 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.083 -8.318 -7.996 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.023 -6.094 -6.053 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.073 -7.486 -7.140 1.00 0.00 H new ATOM 91 N ILE A 6 7.482 -2.587 -2.068 1.00 0.00 N ATOM 92 CA ILE A 6 7.780 -3.149 -0.696 1.00 0.00 C ATOM 93 C ILE A 6 6.561 -3.931 -0.218 1.00 0.00 C ATOM 94 O ILE A 6 5.440 -3.648 -0.592 1.00 0.00 O ATOM 95 CB ILE A 6 8.090 -2.001 0.286 1.00 0.00 C ATOM 96 CG1 ILE A 6 9.327 -1.237 -0.241 1.00 0.00 C ATOM 97 CG2 ILE A 6 8.395 -2.582 1.685 1.00 0.00 C ATOM 98 CD1 ILE A 6 9.662 0.011 0.630 1.00 0.00 C ATOM 0 H ILE A 6 6.585 -2.108 -2.143 1.00 0.00 H new ATOM 0 HA ILE A 6 8.648 -3.807 -0.743 1.00 0.00 H new ATOM 0 HB ILE A 6 7.235 -1.329 0.363 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.186 -1.908 -0.258 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.147 -0.923 -1.269 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.614 -1.769 2.377 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.530 -3.141 2.043 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.256 -3.247 1.623 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.538 0.515 0.221 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.814 0.696 0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.869 -0.304 1.653 1.00 0.00 H new ATOM 110 N LEU A 7 6.824 -4.910 0.611 1.00 0.00 N ATOM 111 CA LEU A 7 5.745 -5.807 1.155 1.00 0.00 C ATOM 112 C LEU A 7 5.486 -5.443 2.635 1.00 0.00 C ATOM 113 O LEU A 7 6.291 -5.722 3.501 1.00 0.00 O ATOM 114 CB LEU A 7 6.241 -7.277 1.037 1.00 0.00 C ATOM 115 CG LEU A 7 6.015 -7.882 -0.387 1.00 0.00 C ATOM 116 CD1 LEU A 7 4.532 -8.273 -0.613 1.00 0.00 C ATOM 117 CD2 LEU A 7 6.461 -6.904 -1.493 1.00 0.00 C ATOM 0 H LEU A 7 7.762 -5.134 0.944 1.00 0.00 H new ATOM 0 HA LEU A 7 4.816 -5.686 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.303 -7.318 1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.722 -7.891 1.774 1.00 0.00 H new ATOM 0 HG LEU A 7 6.627 -8.782 -0.443 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.414 -8.690 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.235 -9.016 0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.903 -7.389 -0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.290 -7.357 -2.470 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.887 -5.981 -1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.522 -6.683 -1.377 1.00 0.00 H new ATOM 129 N MET A 8 4.355 -4.824 2.874 1.00 0.00 N ATOM 130 CA MET A 8 3.920 -4.453 4.268 1.00 0.00 C ATOM 131 C MET A 8 2.390 -4.531 4.349 1.00 0.00 C ATOM 132 O MET A 8 1.708 -4.312 3.371 1.00 0.00 O ATOM 133 CB MET A 8 4.460 -3.054 4.656 1.00 0.00 C ATOM 134 CG MET A 8 3.861 -1.878 3.826 1.00 0.00 C ATOM 135 SD MET A 8 3.818 -0.259 4.639 1.00 0.00 S ATOM 136 CE MET A 8 2.312 -0.510 5.614 1.00 0.00 C ATOM 0 H MET A 8 3.695 -4.552 2.145 1.00 0.00 H new ATOM 0 HA MET A 8 4.337 -5.156 4.989 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.254 -2.879 5.712 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.544 -3.051 4.538 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.435 -1.783 2.905 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.843 -2.144 3.541 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.093 0.392 6.185 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.478 -0.728 4.946 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.457 -1.346 6.298 1.00 0.00 H new ATOM 146 N GLU A 9 1.893 -4.832 5.511 1.00 0.00 N ATOM 147 CA GLU A 9 0.420 -5.049 5.662 1.00 0.00 C ATOM 148 C GLU A 9 -0.379 -3.770 5.401 1.00 0.00 C ATOM 149 O GLU A 9 0.149 -2.677 5.447 1.00 0.00 O ATOM 150 CB GLU A 9 0.123 -5.533 7.090 1.00 0.00 C ATOM 151 CG GLU A 9 0.847 -6.868 7.367 1.00 0.00 C ATOM 152 CD GLU A 9 2.353 -6.634 7.540 1.00 0.00 C ATOM 153 OE1 GLU A 9 2.677 -5.785 8.355 1.00 0.00 O ATOM 154 OE2 GLU A 9 3.091 -7.316 6.849 1.00 0.00 O ATOM 0 H GLU A 9 2.437 -4.939 6.367 1.00 0.00 H new ATOM 0 HA GLU A 9 0.119 -5.794 4.926 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.445 -4.781 7.810 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.951 -5.661 7.222 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.439 -7.331 8.266 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.672 -7.561 6.544 1.00 0.00 H new ATOM 161 N CYS A 10 -1.654 -3.947 5.130 1.00 0.00 N ATOM 162 CA CYS A 10 -2.551 -2.766 4.904 1.00 0.00 C ATOM 163 C CYS A 10 -4.024 -3.170 4.992 1.00 0.00 C ATOM 164 O CYS A 10 -4.419 -4.213 4.509 1.00 0.00 O ATOM 165 CB CYS A 10 -2.286 -2.200 3.514 1.00 0.00 C ATOM 166 SG CYS A 10 -2.569 -3.290 2.092 1.00 0.00 S ATOM 0 H CYS A 10 -2.110 -4.856 5.056 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.342 -2.023 5.673 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.910 -1.315 3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.249 -1.866 3.480 1.00 0.00 H new ATOM 171 N LYS A 11 -4.810 -2.319 5.616 1.00 0.00 N ATOM 172 CA LYS A 11 -6.291 -2.567 5.763 1.00 0.00 C ATOM 173 C LYS A 11 -7.074 -1.685 4.781 1.00 0.00 C ATOM 174 O LYS A 11 -8.215 -1.962 4.470 1.00 0.00 O ATOM 175 CB LYS A 11 -6.686 -2.227 7.213 1.00 0.00 C ATOM 176 CG LYS A 11 -6.337 -0.729 7.574 1.00 0.00 C ATOM 177 CD LYS A 11 -5.850 -0.589 9.053 1.00 0.00 C ATOM 178 CE LYS A 11 -4.360 -0.966 9.181 1.00 0.00 C ATOM 179 NZ LYS A 11 -3.885 -0.741 10.575 1.00 0.00 N ATOM 0 H LYS A 11 -4.485 -1.449 6.037 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.524 -3.609 5.542 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.754 -2.395 7.349 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.168 -2.897 7.899 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.563 -0.363 6.900 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.216 -0.103 7.419 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.000 0.435 9.394 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.448 -1.231 9.699 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.218 -2.011 8.906 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.767 -0.370 8.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.880 -0.999 10.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.003 0.262 10.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.440 -1.328 11.230 1.00 0.00 H new ATOM 193 N LYS A 12 -6.437 -0.634 4.310 1.00 0.00 N ATOM 194 CA LYS A 12 -7.081 0.274 3.288 1.00 0.00 C ATOM 195 C LYS A 12 -6.006 0.894 2.404 1.00 0.00 C ATOM 196 O LYS A 12 -4.837 0.882 2.729 1.00 0.00 O ATOM 197 CB LYS A 12 -7.888 1.386 3.980 1.00 0.00 C ATOM 198 CG LYS A 12 -7.016 2.146 4.984 1.00 0.00 C ATOM 199 CD LYS A 12 -7.865 3.227 5.660 1.00 0.00 C ATOM 200 CE LYS A 12 -6.987 4.032 6.621 1.00 0.00 C ATOM 201 NZ LYS A 12 -6.481 3.160 7.718 1.00 0.00 N ATOM 0 H LYS A 12 -5.494 -0.362 4.588 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.761 -0.319 2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.277 2.078 3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.747 0.953 4.492 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.615 1.460 5.730 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.164 2.598 4.477 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.301 3.886 4.909 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.693 2.770 6.202 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.148 4.468 6.078 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.560 4.859 7.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.139 3.752 8.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.250 2.547 8.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.701 2.572 7.362 1.00 0.00 H new ATOM 215 N ASP A 13 -6.432 1.419 1.298 1.00 0.00 N ATOM 216 CA ASP A 13 -5.452 2.043 0.362 1.00 0.00 C ATOM 217 C ASP A 13 -4.700 3.191 1.049 1.00 0.00 C ATOM 218 O ASP A 13 -3.480 3.232 1.055 1.00 0.00 O ATOM 219 CB ASP A 13 -6.209 2.558 -0.878 1.00 0.00 C ATOM 220 CG ASP A 13 -6.758 1.383 -1.705 1.00 0.00 C ATOM 221 OD1 ASP A 13 -6.304 0.274 -1.470 1.00 0.00 O ATOM 222 OD2 ASP A 13 -7.609 1.667 -2.532 1.00 0.00 O ATOM 0 H ASP A 13 -7.406 1.447 0.997 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.715 1.299 0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.029 3.205 -0.567 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.542 3.162 -1.493 1.00 0.00 H new ATOM 227 N SER A 14 -5.441 4.089 1.625 1.00 0.00 N ATOM 228 CA SER A 14 -4.804 5.264 2.284 1.00 0.00 C ATOM 229 C SER A 14 -3.898 4.822 3.436 1.00 0.00 C ATOM 230 O SER A 14 -3.268 5.640 4.076 1.00 0.00 O ATOM 231 CB SER A 14 -5.904 6.175 2.832 1.00 0.00 C ATOM 232 OG SER A 14 -6.638 5.340 3.716 1.00 0.00 O ATOM 0 H SER A 14 -6.460 4.064 1.670 1.00 0.00 H new ATOM 0 HA SER A 14 -4.195 5.793 1.550 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.485 7.036 3.353 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.536 6.562 2.033 1.00 0.00 H new ATOM 0 HG SER A 14 -7.371 5.852 4.117 1.00 0.00 H new ATOM 238 N ASP A 15 -3.849 3.541 3.678 1.00 0.00 N ATOM 239 CA ASP A 15 -2.990 3.045 4.789 1.00 0.00 C ATOM 240 C ASP A 15 -1.527 3.432 4.554 1.00 0.00 C ATOM 241 O ASP A 15 -0.842 3.830 5.476 1.00 0.00 O ATOM 242 CB ASP A 15 -3.113 1.519 4.876 1.00 0.00 C ATOM 243 CG ASP A 15 -2.291 1.002 6.060 1.00 0.00 C ATOM 244 OD1 ASP A 15 -2.650 1.365 7.168 1.00 0.00 O ATOM 245 OD2 ASP A 15 -1.350 0.274 5.790 1.00 0.00 O ATOM 0 H ASP A 15 -4.360 2.825 3.162 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.321 3.499 5.723 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.159 1.235 4.995 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.762 1.063 3.950 1.00 0.00 H new ATOM 250 N CYS A 16 -1.066 3.311 3.322 1.00 0.00 N ATOM 251 CA CYS A 16 0.376 3.646 3.003 1.00 0.00 C ATOM 252 C CYS A 16 0.479 5.048 2.392 1.00 0.00 C ATOM 253 O CYS A 16 -0.475 5.587 1.867 1.00 0.00 O ATOM 254 CB CYS A 16 0.928 2.596 2.021 1.00 0.00 C ATOM 255 SG CYS A 16 1.307 0.972 2.714 1.00 0.00 S ATOM 0 H CYS A 16 -1.621 2.997 2.526 1.00 0.00 H new ATOM 0 HA CYS A 16 0.962 3.633 3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.203 2.464 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.836 2.995 1.568 1.00 0.00 H new ATOM 260 N LEU A 17 1.663 5.595 2.490 1.00 0.00 N ATOM 261 CA LEU A 17 1.943 6.955 1.945 1.00 0.00 C ATOM 262 C LEU A 17 2.151 6.900 0.419 1.00 0.00 C ATOM 263 O LEU A 17 1.904 5.888 -0.232 1.00 0.00 O ATOM 264 CB LEU A 17 3.188 7.495 2.706 1.00 0.00 C ATOM 265 CG LEU A 17 4.526 6.950 2.151 1.00 0.00 C ATOM 266 CD1 LEU A 17 5.669 7.451 3.046 1.00 0.00 C ATOM 267 CD2 LEU A 17 4.521 5.412 2.149 1.00 0.00 C ATOM 0 H LEU A 17 2.464 5.146 2.935 1.00 0.00 H new ATOM 0 HA LEU A 17 1.102 7.631 2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.196 8.584 2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.105 7.230 3.760 1.00 0.00 H new ATOM 0 HG LEU A 17 4.660 7.300 1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.619 7.075 2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.683 8.541 3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.517 7.093 4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.469 5.046 1.756 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.385 5.047 3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.705 5.052 1.523 1.00 0.00 H new ATOM 279 N ALA A 18 2.588 8.000 -0.132 1.00 0.00 N ATOM 280 CA ALA A 18 2.829 8.050 -1.603 1.00 0.00 C ATOM 281 C ALA A 18 1.562 7.616 -2.353 1.00 0.00 C ATOM 282 O ALA A 18 0.486 7.600 -1.789 1.00 0.00 O ATOM 283 CB ALA A 18 4.010 7.125 -1.951 1.00 0.00 C ATOM 0 H ALA A 18 2.788 8.864 0.371 1.00 0.00 H new ATOM 0 HA ALA A 18 3.073 9.068 -1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.192 7.156 -3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.902 7.459 -1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.772 6.104 -1.653 1.00 0.00 H new ATOM 289 N GLU A 19 1.708 7.274 -3.605 1.00 0.00 N ATOM 290 CA GLU A 19 0.518 6.835 -4.411 1.00 0.00 C ATOM 291 C GLU A 19 0.297 5.311 -4.268 1.00 0.00 C ATOM 292 O GLU A 19 -0.323 4.719 -5.131 1.00 0.00 O ATOM 293 CB GLU A 19 0.802 7.191 -5.898 1.00 0.00 C ATOM 294 CG GLU A 19 0.572 8.692 -6.156 1.00 0.00 C ATOM 295 CD GLU A 19 1.444 9.533 -5.221 1.00 0.00 C ATOM 296 OE1 GLU A 19 1.056 9.641 -4.070 1.00 0.00 O ATOM 297 OE2 GLU A 19 2.445 10.026 -5.712 1.00 0.00 O ATOM 0 H GLU A 19 2.595 7.278 -4.109 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.382 7.338 -4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.829 6.928 -6.150 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.154 6.603 -6.547 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.806 8.929 -7.194 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.479 8.937 -6.002 1.00 0.00 H new ATOM 304 N CYS A 20 0.787 4.676 -3.203 1.00 0.00 N ATOM 305 CA CYS A 20 0.565 3.195 -3.093 1.00 0.00 C ATOM 306 C CYS A 20 -0.902 2.909 -2.766 1.00 0.00 C ATOM 307 O CYS A 20 -1.634 3.765 -2.310 1.00 0.00 O ATOM 308 CB CYS A 20 1.487 2.591 -2.015 1.00 0.00 C ATOM 309 SG CYS A 20 3.252 2.503 -2.400 1.00 0.00 S ATOM 0 H CYS A 20 1.309 5.108 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 20 0.807 2.731 -4.049 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.368 3.174 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.137 1.582 -1.797 1.00 0.00 H new ATOM 314 N VAL A 21 -1.282 1.683 -3.020 1.00 0.00 N ATOM 315 CA VAL A 21 -2.695 1.215 -2.773 1.00 0.00 C ATOM 316 C VAL A 21 -2.681 -0.200 -2.191 1.00 0.00 C ATOM 317 O VAL A 21 -1.774 -0.961 -2.444 1.00 0.00 O ATOM 318 CB VAL A 21 -3.471 1.228 -4.105 1.00 0.00 C ATOM 319 CG1 VAL A 21 -3.377 2.631 -4.722 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.882 0.198 -5.094 1.00 0.00 C ATOM 0 H VAL A 21 -0.663 0.965 -3.397 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.181 1.882 -2.061 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.511 0.966 -3.909 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.923 2.651 -5.665 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.810 3.360 -4.037 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.331 2.880 -4.903 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.446 0.225 -6.026 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.838 0.441 -5.294 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.946 -0.800 -4.661 1.00 0.00 H new ATOM 330 N CYS A 22 -3.704 -0.527 -1.437 1.00 0.00 N ATOM 331 CA CYS A 22 -3.755 -1.883 -0.767 1.00 0.00 C ATOM 332 C CYS A 22 -4.267 -2.941 -1.766 1.00 0.00 C ATOM 333 O CYS A 22 -5.428 -2.943 -2.123 1.00 0.00 O ATOM 334 CB CYS A 22 -4.667 -1.812 0.473 1.00 0.00 C ATOM 335 SG CYS A 22 -4.547 -3.158 1.680 1.00 0.00 S ATOM 0 H CYS A 22 -4.505 0.077 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.754 -2.171 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.457 -0.876 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.700 -1.761 0.128 1.00 0.00 H new ATOM 340 N LEU A 23 -3.384 -3.821 -2.199 1.00 0.00 N ATOM 341 CA LEU A 23 -3.764 -4.852 -3.221 1.00 0.00 C ATOM 342 C LEU A 23 -4.547 -6.015 -2.585 1.00 0.00 C ATOM 343 O LEU A 23 -4.714 -6.081 -1.383 1.00 0.00 O ATOM 344 CB LEU A 23 -2.469 -5.374 -3.868 1.00 0.00 C ATOM 345 CG LEU A 23 -1.706 -4.229 -4.595 1.00 0.00 C ATOM 346 CD1 LEU A 23 -0.291 -4.727 -4.959 1.00 0.00 C ATOM 347 CD2 LEU A 23 -2.445 -3.787 -5.891 1.00 0.00 C ATOM 0 H LEU A 23 -2.415 -3.866 -1.885 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.415 -4.399 -3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.829 -5.814 -3.104 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.707 -6.165 -4.579 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.652 -3.369 -3.927 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.254 -3.933 -5.469 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.241 -5.006 -4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.368 -5.594 -5.615 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.885 -2.986 -6.374 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.525 -4.635 -6.571 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.443 -3.430 -5.637 1.00 0.00 H new ATOM 359 N GLU A 24 -5.005 -6.907 -3.429 1.00 0.00 N ATOM 360 CA GLU A 24 -5.885 -8.034 -2.965 1.00 0.00 C ATOM 361 C GLU A 24 -5.350 -8.815 -1.761 1.00 0.00 C ATOM 362 O GLU A 24 -6.108 -9.255 -0.920 1.00 0.00 O ATOM 363 CB GLU A 24 -6.101 -9.009 -4.155 1.00 0.00 C ATOM 364 CG GLU A 24 -7.319 -9.904 -3.889 1.00 0.00 C ATOM 365 CD GLU A 24 -7.568 -10.796 -5.107 1.00 0.00 C ATOM 366 OE1 GLU A 24 -7.695 -10.225 -6.178 1.00 0.00 O ATOM 367 OE2 GLU A 24 -7.617 -11.997 -4.899 1.00 0.00 O ATOM 0 H GLU A 24 -4.807 -6.905 -4.430 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.817 -7.580 -2.627 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.249 -8.444 -5.076 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.212 -9.624 -4.297 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.148 -10.517 -3.004 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.198 -9.291 -3.687 1.00 0.00 H new ATOM 374 N HIS A 25 -4.072 -8.969 -1.701 1.00 0.00 N ATOM 375 CA HIS A 25 -3.463 -9.782 -0.603 1.00 0.00 C ATOM 376 C HIS A 25 -3.590 -9.066 0.744 1.00 0.00 C ATOM 377 O HIS A 25 -3.417 -9.667 1.786 1.00 0.00 O ATOM 378 CB HIS A 25 -1.974 -9.997 -0.924 1.00 0.00 C ATOM 379 CG HIS A 25 -1.837 -10.502 -2.367 1.00 0.00 C ATOM 380 ND1 HIS A 25 -2.293 -11.613 -2.792 1.00 0.00 N ATOM 381 CD2 HIS A 25 -1.231 -9.924 -3.476 1.00 0.00 C ATOM 382 CE1 HIS A 25 -2.025 -11.762 -4.038 1.00 0.00 C ATOM 383 NE2 HIS A 25 -1.359 -10.735 -4.532 1.00 0.00 N ATOM 0 H HIS A 25 -3.407 -8.569 -2.363 1.00 0.00 H new ATOM 0 HA HIS A 25 -3.986 -10.736 -0.534 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.424 -9.064 -0.799 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -1.541 -10.718 -0.231 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.733 -8.966 -3.484 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.311 -12.628 -4.616 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.024 -10.594 -5.485 1.00 0.00 H new ATOM 391 N GLY A 26 -3.892 -7.792 0.696 1.00 0.00 N ATOM 392 CA GLY A 26 -3.969 -6.974 1.957 1.00 0.00 C ATOM 393 C GLY A 26 -2.607 -6.330 2.259 1.00 0.00 C ATOM 394 O GLY A 26 -2.301 -6.029 3.396 1.00 0.00 O ATOM 0 H GLY A 26 -4.090 -7.278 -0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.729 -6.200 1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.273 -7.607 2.791 1.00 0.00 H new ATOM 398 N TYR A 27 -1.812 -6.131 1.224 1.00 0.00 N ATOM 399 CA TYR A 27 -0.469 -5.454 1.368 1.00 0.00 C ATOM 400 C TYR A 27 -0.358 -4.360 0.297 1.00 0.00 C ATOM 401 O TYR A 27 -0.904 -4.476 -0.782 1.00 0.00 O ATOM 402 CB TYR A 27 0.679 -6.456 1.137 1.00 0.00 C ATOM 403 CG TYR A 27 0.699 -7.549 2.229 1.00 0.00 C ATOM 404 CD1 TYR A 27 -0.339 -8.507 2.297 1.00 0.00 C ATOM 405 CD2 TYR A 27 1.756 -7.619 3.181 1.00 0.00 C ATOM 406 CE1 TYR A 27 -0.331 -9.512 3.294 1.00 0.00 C ATOM 407 CE2 TYR A 27 1.763 -8.623 4.177 1.00 0.00 C ATOM 408 CZ TYR A 27 0.720 -9.576 4.240 1.00 0.00 C ATOM 409 OH TYR A 27 0.726 -10.555 5.212 1.00 0.00 O ATOM 0 H TYR A 27 -2.040 -6.413 0.271 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.392 -5.043 2.374 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.568 -6.920 0.157 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.632 -5.926 1.132 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.146 -8.472 1.581 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.560 -6.899 3.142 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.132 -10.235 3.333 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.570 -8.662 4.894 1.00 0.00 H new ATOM 0 HH TYR A 27 1.521 -10.451 5.776 1.00 0.00 H new ATOM 419 N CYS A 28 0.354 -3.324 0.634 1.00 0.00 N ATOM 420 CA CYS A 28 0.551 -2.189 -0.321 1.00 0.00 C ATOM 421 C CYS A 28 1.474 -2.595 -1.478 1.00 0.00 C ATOM 422 O CYS A 28 2.392 -3.371 -1.299 1.00 0.00 O ATOM 423 CB CYS A 28 1.148 -1.009 0.449 1.00 0.00 C ATOM 424 SG CYS A 28 0.086 -0.269 1.705 1.00 0.00 S ATOM 0 H CYS A 28 0.814 -3.209 1.537 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.409 -1.908 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.068 -1.342 0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.424 -0.235 -0.267 1.00 0.00 H new ATOM 429 N GLY A 29 1.209 -2.059 -2.644 1.00 0.00 N ATOM 430 CA GLY A 29 2.066 -2.399 -3.817 1.00 0.00 C ATOM 431 C GLY A 29 3.489 -1.879 -3.606 1.00 0.00 C ATOM 432 O GLY A 29 4.274 -2.066 -4.521 1.00 0.00 O ATOM 433 OXT GLY A 29 3.711 -1.324 -2.543 1.00 0.00 O ATOM 0 H GLY A 29 0.446 -1.409 -2.831 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.084 -3.479 -3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.643 -1.964 -4.723 1.00 0.00 H new TER 437 GLY A 29