USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 ALA N :NH3+ 135:sc= 0.0104 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -1.36 X(o=-1.4,f=-1.7) USER MOD Single : A 12 TYR OH : rot 30:sc= -0.247 USER MOD Single : A 13 HIS : no HD1:sc= -0.0328 X(o=-0.033,f=-0.38) USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= 0.446 (180deg=0.156) USER MOD Single : A 19 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.537) USER MOD Single : A 20 GLN : amide:sc= -0.0161 K(o=-0.016,f=-2!) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0715) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.063 -5.731 0.688 1.00 0.00 N ATOM 2 CA ALA A 1 -0.196 -5.707 -0.763 1.00 0.00 C ATOM 3 C ALA A 1 -0.227 -4.275 -1.288 1.00 0.00 C ATOM 4 O ALA A 1 -0.877 -3.406 -0.708 1.00 0.00 O ATOM 5 CB ALA A 1 -1.450 -6.455 -1.191 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.731 -6.421 1.086 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.908 -6.002 0.943 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.271 -4.787 1.071 1.00 0.00 H new ATOM 0 HA ALA A 1 0.674 -6.205 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.536 -6.429 -2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.388 -7.491 -0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.325 -5.982 -0.746 1.00 0.00 H new ATOM 11 N ASP A 2 0.481 -4.038 -2.387 1.00 0.00 N ATOM 12 CA ASP A 2 0.534 -2.711 -2.990 1.00 0.00 C ATOM 13 C ASP A 2 -0.405 -2.622 -4.190 1.00 0.00 C ATOM 14 O ASP A 2 -1.130 -3.569 -4.495 1.00 0.00 O ATOM 15 CB ASP A 2 1.964 -2.380 -3.420 1.00 0.00 C ATOM 16 CG ASP A 2 2.284 -0.905 -3.277 1.00 0.00 C ATOM 17 OD1 ASP A 2 2.675 -0.487 -2.166 1.00 0.00 O ATOM 18 OD2 ASP A 2 2.145 -0.168 -4.275 1.00 0.00 O ATOM 0 H ASP A 2 1.026 -4.747 -2.878 1.00 0.00 H new ATOM 0 HA ASP A 2 0.210 -1.986 -2.243 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.665 -2.961 -2.820 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.107 -2.681 -4.458 1.00 0.00 H new ATOM 23 N ASP A 3 -0.386 -1.478 -4.865 1.00 0.00 N ATOM 24 CA ASP A 3 -1.235 -1.264 -6.031 1.00 0.00 C ATOM 25 C ASP A 3 -0.655 -1.958 -7.260 1.00 0.00 C ATOM 26 O ASP A 3 -1.382 -2.304 -8.191 1.00 0.00 O ATOM 27 CB ASP A 3 -1.397 0.232 -6.303 1.00 0.00 C ATOM 28 CG ASP A 3 -1.348 1.060 -5.034 1.00 0.00 C ATOM 29 OD1 ASP A 3 -2.409 1.239 -4.401 1.00 0.00 O ATOM 30 OD2 ASP A 3 -0.248 1.530 -4.675 1.00 0.00 O ATOM 0 H ASP A 3 0.208 -0.684 -4.625 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.214 -1.695 -5.821 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.609 0.563 -6.980 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.346 0.405 -6.810 1.00 0.00 H new ATOM 35 N ARG A 4 0.659 -2.156 -7.256 1.00 0.00 N ATOM 36 CA ARG A 4 1.337 -2.806 -8.371 1.00 0.00 C ATOM 37 C ARG A 4 0.670 -4.135 -8.713 1.00 0.00 C ATOM 38 O ARG A 4 0.537 -4.492 -9.884 1.00 0.00 O ATOM 39 CB ARG A 4 2.812 -3.034 -8.036 1.00 0.00 C ATOM 40 CG ARG A 4 3.030 -3.936 -6.832 1.00 0.00 C ATOM 41 CD ARG A 4 4.368 -3.659 -6.163 1.00 0.00 C ATOM 42 NE ARG A 4 4.473 -2.277 -5.702 1.00 0.00 N ATOM 43 CZ ARG A 4 5.584 -1.754 -5.195 1.00 0.00 C ATOM 44 NH1 ARG A 4 6.679 -2.495 -5.085 1.00 0.00 N ATOM 45 NH2 ARG A 4 5.602 -0.488 -4.798 1.00 0.00 N ATOM 0 H ARG A 4 1.275 -1.876 -6.493 1.00 0.00 H new ATOM 0 HA ARG A 4 1.266 -2.150 -9.239 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.309 -3.471 -8.902 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.287 -2.071 -7.849 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.225 -3.786 -6.113 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.988 -4.979 -7.145 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.497 -4.334 -5.317 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.175 -3.869 -6.865 1.00 0.00 H new ATOM 0 HE ARG A 4 3.648 -1.681 -5.773 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.669 -3.468 -5.390 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.531 -2.091 -4.695 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.762 0.085 -4.882 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.456 -0.088 -4.409 1.00 0.00 H new ATOM 59 N CYS A 5 0.254 -4.864 -7.683 1.00 0.00 N ATOM 60 CA CYS A 5 -0.398 -6.154 -7.873 1.00 0.00 C ATOM 61 C CYS A 5 -1.833 -5.972 -8.360 1.00 0.00 C ATOM 62 O CYS A 5 -2.294 -6.692 -9.245 1.00 0.00 O ATOM 63 CB CYS A 5 -0.389 -6.951 -6.567 1.00 0.00 C ATOM 64 SG CYS A 5 1.085 -7.998 -6.345 1.00 0.00 S ATOM 0 H CYS A 5 0.357 -4.583 -6.708 1.00 0.00 H new ATOM 0 HA CYS A 5 0.158 -6.705 -8.632 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.458 -6.257 -5.730 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.278 -7.581 -6.532 1.00 0.00 H new ATOM 69 N GLU A 6 -2.532 -5.004 -7.776 1.00 0.00 N ATOM 70 CA GLU A 6 -3.914 -4.729 -8.150 1.00 0.00 C ATOM 71 C GLU A 6 -4.042 -4.543 -9.660 1.00 0.00 C ATOM 72 O GLU A 6 -4.866 -5.188 -10.308 1.00 0.00 O ATOM 73 CB GLU A 6 -4.423 -3.480 -7.427 1.00 0.00 C ATOM 74 CG GLU A 6 -5.542 -3.762 -6.438 1.00 0.00 C ATOM 75 CD GLU A 6 -6.416 -2.550 -6.185 1.00 0.00 C ATOM 76 OE1 GLU A 6 -6.620 -1.757 -7.128 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.897 -2.394 -5.043 1.00 0.00 O ATOM 0 H GLU A 6 -2.164 -4.398 -7.043 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.521 -5.584 -7.853 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.592 -3.012 -6.899 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.776 -2.761 -8.166 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.159 -4.577 -6.816 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.112 -4.098 -5.495 1.00 0.00 H new ATOM 84 N ARG A 7 -3.221 -3.656 -10.212 1.00 0.00 N ATOM 85 CA ARG A 7 -3.243 -3.383 -11.644 1.00 0.00 C ATOM 86 C ARG A 7 -3.062 -4.669 -12.445 1.00 0.00 C ATOM 87 O ARG A 7 -3.785 -4.917 -13.410 1.00 0.00 O ATOM 88 CB ARG A 7 -2.145 -2.382 -12.011 1.00 0.00 C ATOM 89 CG ARG A 7 -2.670 -1.115 -12.665 1.00 0.00 C ATOM 90 CD ARG A 7 -2.933 -1.321 -14.149 1.00 0.00 C ATOM 91 NE ARG A 7 -1.722 -1.153 -14.948 1.00 0.00 N ATOM 92 CZ ARG A 7 -1.707 -1.184 -16.276 1.00 0.00 C ATOM 93 NH1 ARG A 7 -2.833 -1.376 -16.950 1.00 0.00 N ATOM 94 NH2 ARG A 7 -0.565 -1.022 -16.932 1.00 0.00 N ATOM 0 H ARG A 7 -2.532 -3.114 -9.690 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.214 -2.954 -11.892 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.594 -2.114 -11.110 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.437 -2.863 -12.686 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.591 -0.804 -12.171 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.948 -0.309 -12.531 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.338 -2.320 -14.310 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.690 -0.612 -14.485 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.839 -1.004 -14.459 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.713 -1.500 -16.449 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.819 -1.399 -17.970 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.303 -0.873 -16.417 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.555 -1.046 -17.952 1.00 0.00 H new ATOM 108 N MET A 8 -2.093 -5.482 -12.039 1.00 0.00 N ATOM 109 CA MET A 8 -1.818 -6.743 -12.719 1.00 0.00 C ATOM 110 C MET A 8 -2.989 -7.709 -12.566 1.00 0.00 C ATOM 111 O MET A 8 -3.163 -8.622 -13.374 1.00 0.00 O ATOM 112 CB MET A 8 -0.542 -7.378 -12.165 1.00 0.00 C ATOM 113 CG MET A 8 0.720 -6.600 -12.504 1.00 0.00 C ATOM 114 SD MET A 8 2.141 -7.673 -12.789 1.00 0.00 S ATOM 115 CE MET A 8 3.487 -6.501 -12.634 1.00 0.00 C ATOM 0 H MET A 8 -1.485 -5.291 -11.243 1.00 0.00 H new ATOM 0 HA MET A 8 -1.679 -6.533 -13.780 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.628 -7.461 -11.082 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.451 -8.391 -12.556 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.542 -5.996 -13.393 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.947 -5.911 -11.691 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.436 -7.015 -12.785 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.375 -5.718 -13.384 1.00 0.00 H new ATOM 0 HE3 MET A 8 3.470 -6.056 -11.639 1.00 0.00 H new ATOM 125 N CYS A 9 -3.788 -7.503 -11.524 1.00 0.00 N ATOM 126 CA CYS A 9 -4.941 -8.356 -11.264 1.00 0.00 C ATOM 127 C CYS A 9 -6.189 -7.807 -11.949 1.00 0.00 C ATOM 128 O CYS A 9 -7.304 -8.255 -11.682 1.00 0.00 O ATOM 129 CB CYS A 9 -5.184 -8.477 -9.759 1.00 0.00 C ATOM 130 SG CYS A 9 -3.940 -9.479 -8.883 1.00 0.00 S ATOM 0 H CYS A 9 -3.658 -6.752 -10.846 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.729 -9.345 -11.671 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.203 -7.478 -9.323 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.169 -8.915 -9.595 1.00 0.00 H new ATOM 135 N GLN A 10 -5.993 -6.834 -12.834 1.00 0.00 N ATOM 136 CA GLN A 10 -7.102 -6.224 -13.556 1.00 0.00 C ATOM 137 C GLN A 10 -7.890 -7.274 -14.333 1.00 0.00 C ATOM 138 O GLN A 10 -9.080 -7.103 -14.595 1.00 0.00 O ATOM 139 CB GLN A 10 -6.585 -5.147 -14.512 1.00 0.00 C ATOM 140 CG GLN A 10 -7.657 -4.585 -15.432 1.00 0.00 C ATOM 141 CD GLN A 10 -7.804 -5.383 -16.712 1.00 0.00 C ATOM 142 OE1 GLN A 10 -8.871 -5.927 -16.998 1.00 0.00 O ATOM 143 NE2 GLN A 10 -6.732 -5.458 -17.491 1.00 0.00 N ATOM 0 H GLN A 10 -5.077 -6.452 -13.068 1.00 0.00 H new ATOM 0 HA GLN A 10 -7.768 -5.763 -12.826 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.154 -4.333 -13.930 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.781 -5.566 -15.118 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -8.611 -4.571 -14.906 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.414 -3.552 -15.679 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.868 -4.992 -17.215 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.773 -5.982 -18.365 1.00 0.00 H new ATOM 152 N ARG A 11 -7.217 -8.360 -14.698 1.00 0.00 N ATOM 153 CA ARG A 11 -7.854 -9.437 -15.446 1.00 0.00 C ATOM 154 C ARG A 11 -9.053 -9.994 -14.684 1.00 0.00 C ATOM 155 O ARG A 11 -9.965 -10.571 -15.277 1.00 0.00 O ATOM 156 CB ARG A 11 -6.849 -10.557 -15.724 1.00 0.00 C ATOM 157 CG ARG A 11 -6.288 -11.198 -14.466 1.00 0.00 C ATOM 158 CD ARG A 11 -4.835 -11.609 -14.650 1.00 0.00 C ATOM 159 NE ARG A 11 -4.586 -12.967 -14.172 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.861 -14.057 -14.879 1.00 0.00 C ATOM 161 NH1 ARG A 11 -5.391 -13.950 -16.089 1.00 0.00 N ATOM 162 NH2 ARG A 11 -4.605 -15.258 -14.375 1.00 0.00 N ATOM 0 H ARG A 11 -6.231 -8.517 -14.488 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.205 -9.029 -16.394 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.332 -11.325 -16.329 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.026 -10.156 -16.316 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.367 -10.498 -13.634 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.884 -12.072 -14.205 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.570 -11.542 -15.705 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.190 -10.912 -14.114 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.179 -13.084 -13.244 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.589 -13.029 -16.480 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.601 -14.789 -16.630 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.197 -15.344 -13.444 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.816 -16.095 -14.919 1.00 0.00 H new ATOM 176 N TYR A 12 -9.045 -9.816 -13.368 1.00 0.00 N ATOM 177 CA TYR A 12 -10.130 -10.303 -12.524 1.00 0.00 C ATOM 178 C TYR A 12 -11.094 -9.174 -12.172 1.00 0.00 C ATOM 179 O TYR A 12 -10.868 -8.423 -11.222 1.00 0.00 O ATOM 180 CB TYR A 12 -9.569 -10.928 -11.246 1.00 0.00 C ATOM 181 CG TYR A 12 -8.704 -12.142 -11.495 1.00 0.00 C ATOM 182 CD1 TYR A 12 -9.262 -13.343 -11.916 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.328 -12.089 -11.308 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.475 -14.455 -12.144 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.533 -13.196 -11.534 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.112 -14.377 -11.952 1.00 0.00 C ATOM 187 OH TYR A 12 -6.324 -15.482 -12.178 1.00 0.00 O ATOM 0 H TYR A 12 -8.299 -9.338 -12.862 1.00 0.00 H new ATOM 0 HA TYR A 12 -10.677 -11.063 -13.081 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.984 -10.179 -10.712 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.397 -11.210 -10.595 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -10.329 -13.408 -12.068 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.872 -11.166 -10.980 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.925 -15.381 -12.471 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.465 -13.138 -11.384 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.732 -16.037 -12.875 1.00 0.00 H new ATOM 197 N HIS A 13 -12.170 -9.061 -12.944 1.00 0.00 N ATOM 198 CA HIS A 13 -13.171 -8.025 -12.713 1.00 0.00 C ATOM 199 C HIS A 13 -14.109 -8.419 -11.576 1.00 0.00 C ATOM 200 O HIS A 13 -15.322 -8.509 -11.763 1.00 0.00 O ATOM 201 CB HIS A 13 -13.975 -7.771 -13.989 1.00 0.00 C ATOM 202 CG HIS A 13 -14.575 -6.400 -14.055 1.00 0.00 C ATOM 203 ND1 HIS A 13 -14.808 -5.625 -12.938 1.00 0.00 N ATOM 204 CD2 HIS A 13 -14.988 -5.665 -15.114 1.00 0.00 C ATOM 205 CE1 HIS A 13 -15.341 -4.474 -13.307 1.00 0.00 C ATOM 206 NE2 HIS A 13 -15.460 -4.472 -14.622 1.00 0.00 N ATOM 0 H HIS A 13 -12.371 -9.673 -13.734 1.00 0.00 H new ATOM 0 HA HIS A 13 -12.652 -7.109 -12.430 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.326 -7.917 -14.853 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -14.772 -8.511 -14.060 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -14.953 -5.961 -16.152 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.630 -3.671 -12.645 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.840 -3.709 -15.182 1.00 0.00 H new ATOM 214 N ASP A 14 -13.538 -8.652 -10.399 1.00 0.00 N ATOM 215 CA ASP A 14 -14.323 -9.036 -9.232 1.00 0.00 C ATOM 216 C ASP A 14 -13.435 -9.166 -7.999 1.00 0.00 C ATOM 217 O ASP A 14 -12.422 -9.866 -8.023 1.00 0.00 O ATOM 218 CB ASP A 14 -15.052 -10.355 -9.492 1.00 0.00 C ATOM 219 CG ASP A 14 -16.392 -10.425 -8.786 1.00 0.00 C ATOM 220 OD1 ASP A 14 -16.718 -9.480 -8.038 1.00 0.00 O ATOM 221 OD2 ASP A 14 -17.115 -11.424 -8.982 1.00 0.00 O ATOM 0 H ASP A 14 -12.535 -8.582 -10.228 1.00 0.00 H new ATOM 0 HA ASP A 14 -15.059 -8.254 -9.047 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -15.203 -10.478 -10.564 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -14.426 -11.184 -9.161 1.00 0.00 H new ATOM 226 N ARG A 15 -13.821 -8.488 -6.923 1.00 0.00 N ATOM 227 CA ARG A 15 -13.058 -8.527 -5.681 1.00 0.00 C ATOM 228 C ARG A 15 -12.840 -9.965 -5.222 1.00 0.00 C ATOM 229 O ARG A 15 -11.862 -10.267 -4.536 1.00 0.00 O ATOM 230 CB ARG A 15 -13.781 -7.735 -4.589 1.00 0.00 C ATOM 231 CG ARG A 15 -14.967 -8.471 -3.988 1.00 0.00 C ATOM 232 CD ARG A 15 -15.638 -7.649 -2.899 1.00 0.00 C ATOM 233 NE ARG A 15 -16.339 -6.489 -3.441 1.00 0.00 N ATOM 234 CZ ARG A 15 -17.456 -6.572 -4.155 1.00 0.00 C ATOM 235 NH1 ARG A 15 -17.997 -7.756 -4.410 1.00 0.00 N ATOM 236 NH2 ARG A 15 -18.035 -5.470 -4.615 1.00 0.00 N ATOM 0 H ARG A 15 -14.657 -7.905 -6.886 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.085 -8.072 -5.867 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.073 -7.496 -3.796 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.125 -6.788 -5.006 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -15.690 -8.699 -4.771 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -14.634 -9.423 -3.574 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -16.343 -8.277 -2.354 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -14.888 -7.316 -2.182 1.00 0.00 H new ATOM 0 HE ARG A 15 -15.950 -5.564 -3.262 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -17.555 -8.605 -4.058 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -18.855 -7.817 -4.958 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -17.622 -4.558 -4.420 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -18.893 -5.535 -5.163 1.00 0.00 H new ATOM 250 N ARG A 16 -13.756 -10.848 -5.604 1.00 0.00 N ATOM 251 CA ARG A 16 -13.665 -12.255 -5.230 1.00 0.00 C ATOM 252 C ARG A 16 -12.447 -12.910 -5.874 1.00 0.00 C ATOM 253 O ARG A 16 -11.529 -13.351 -5.182 1.00 0.00 O ATOM 254 CB ARG A 16 -14.936 -12.998 -5.643 1.00 0.00 C ATOM 255 CG ARG A 16 -16.216 -12.259 -5.289 1.00 0.00 C ATOM 256 CD ARG A 16 -17.447 -13.093 -5.609 1.00 0.00 C ATOM 257 NE ARG A 16 -17.422 -14.388 -4.933 1.00 0.00 N ATOM 258 CZ ARG A 16 -17.721 -14.552 -3.649 1.00 0.00 C ATOM 259 NH1 ARG A 16 -18.065 -13.510 -2.906 1.00 0.00 N ATOM 260 NH2 ARG A 16 -17.675 -15.762 -3.106 1.00 0.00 N ATOM 0 H ARG A 16 -14.570 -10.615 -6.172 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.556 -12.311 -4.147 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -14.912 -13.171 -6.719 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -14.947 -13.977 -5.163 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -16.211 -12.008 -4.228 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.259 -11.319 -5.839 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -18.342 -12.546 -5.312 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -17.510 -13.248 -6.686 1.00 0.00 H new ATOM 0 HE ARG A 16 -17.161 -15.211 -5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -18.101 -12.578 -3.320 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -18.294 -13.640 -1.921 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -17.410 -16.566 -3.674 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -17.905 -15.888 -2.120 1.00 0.00 H new ATOM 274 N GLU A 17 -12.447 -12.972 -7.202 1.00 0.00 N ATOM 275 CA GLU A 17 -11.343 -13.575 -7.938 1.00 0.00 C ATOM 276 C GLU A 17 -10.038 -12.829 -7.671 1.00 0.00 C ATOM 277 O GLU A 17 -8.949 -13.374 -7.851 1.00 0.00 O ATOM 278 CB GLU A 17 -11.642 -13.579 -9.439 1.00 0.00 C ATOM 279 CG GLU A 17 -12.914 -14.327 -9.803 1.00 0.00 C ATOM 280 CD GLU A 17 -12.750 -15.832 -9.716 1.00 0.00 C ATOM 281 OE1 GLU A 17 -11.595 -16.306 -9.733 1.00 0.00 O ATOM 282 OE2 GLU A 17 -13.778 -16.536 -9.631 1.00 0.00 O ATOM 0 H GLU A 17 -13.199 -12.612 -7.789 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.231 -14.603 -7.594 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.723 -12.549 -9.788 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.802 -14.029 -9.967 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.718 -14.014 -9.138 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.214 -14.056 -10.815 1.00 0.00 H new ATOM 289 N LYS A 18 -10.157 -11.577 -7.241 1.00 0.00 N ATOM 290 CA LYS A 18 -8.990 -10.754 -6.948 1.00 0.00 C ATOM 291 C LYS A 18 -8.208 -11.321 -5.767 1.00 0.00 C ATOM 292 O LYS A 18 -6.978 -11.258 -5.736 1.00 0.00 O ATOM 293 CB LYS A 18 -9.417 -9.316 -6.647 1.00 0.00 C ATOM 294 CG LYS A 18 -8.289 -8.307 -6.777 1.00 0.00 C ATOM 295 CD LYS A 18 -8.771 -7.009 -7.404 1.00 0.00 C ATOM 296 CE LYS A 18 -9.155 -7.204 -8.862 1.00 0.00 C ATOM 297 NZ LYS A 18 -10.294 -6.329 -9.257 1.00 0.00 N ATOM 0 H LYS A 18 -11.051 -11.110 -7.088 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.344 -10.758 -7.826 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.224 -9.036 -7.325 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.820 -9.270 -5.635 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.868 -8.102 -5.793 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.489 -8.730 -7.384 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.629 -6.632 -6.848 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.987 -6.255 -7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.295 -6.989 -9.496 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.423 -8.247 -9.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.796 -6.755 -10.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.949 -6.229 -8.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.934 -5.392 -9.529 1.00 0.00 H new ATOM 311 N LYS A 19 -8.927 -11.875 -4.798 1.00 0.00 N ATOM 312 CA LYS A 19 -8.301 -12.455 -3.616 1.00 0.00 C ATOM 313 C LYS A 19 -7.206 -13.442 -4.009 1.00 0.00 C ATOM 314 O LYS A 19 -6.042 -13.263 -3.654 1.00 0.00 O ATOM 315 CB LYS A 19 -9.350 -13.159 -2.751 1.00 0.00 C ATOM 316 CG LYS A 19 -10.520 -12.269 -2.369 1.00 0.00 C ATOM 317 CD LYS A 19 -11.131 -12.690 -1.043 1.00 0.00 C ATOM 318 CE LYS A 19 -11.884 -14.006 -1.169 1.00 0.00 C ATOM 319 NZ LYS A 19 -13.280 -13.803 -1.645 1.00 0.00 N ATOM 0 H LYS A 19 -9.945 -11.935 -4.808 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.848 -11.647 -3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.727 -14.030 -3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.872 -13.527 -1.843 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.185 -11.234 -2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.279 -12.310 -3.150 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.345 -12.790 -0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.810 -11.913 -0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.356 -14.662 -1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.900 -14.509 -0.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.900 -14.521 -1.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.606 -12.855 -1.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.310 -13.891 -2.681 1.00 0.00 H new ATOM 333 N GLN A 20 -7.588 -14.481 -4.745 1.00 0.00 N ATOM 334 CA GLN A 20 -6.638 -15.494 -5.186 1.00 0.00 C ATOM 335 C GLN A 20 -5.475 -14.858 -5.941 1.00 0.00 C ATOM 336 O GLN A 20 -4.333 -15.306 -5.836 1.00 0.00 O ATOM 337 CB GLN A 20 -7.335 -16.525 -6.075 1.00 0.00 C ATOM 338 CG GLN A 20 -8.010 -17.643 -5.296 1.00 0.00 C ATOM 339 CD GLN A 20 -7.049 -18.754 -4.919 1.00 0.00 C ATOM 340 OE1 GLN A 20 -6.018 -18.512 -4.292 1.00 0.00 O ATOM 341 NE2 GLN A 20 -7.384 -19.981 -5.300 1.00 0.00 N ATOM 0 H GLN A 20 -8.548 -14.643 -5.048 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.243 -15.995 -4.302 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.081 -16.019 -6.688 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.603 -16.959 -6.757 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.457 -17.232 -4.391 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.823 -18.057 -5.893 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.249 -20.136 -5.818 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.777 -20.769 -5.074 1.00 0.00 H new ATOM 350 N CYS A 21 -5.774 -13.812 -6.704 1.00 0.00 N ATOM 351 CA CYS A 21 -4.754 -13.113 -7.478 1.00 0.00 C ATOM 352 C CYS A 21 -3.740 -12.440 -6.559 1.00 0.00 C ATOM 353 O CYS A 21 -2.536 -12.475 -6.814 1.00 0.00 O ATOM 354 CB CYS A 21 -5.403 -12.071 -8.391 1.00 0.00 C ATOM 355 SG CYS A 21 -4.260 -11.329 -9.600 1.00 0.00 S ATOM 0 H CYS A 21 -6.714 -13.429 -6.803 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.231 -13.847 -8.090 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.230 -12.537 -8.927 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.829 -11.279 -7.775 1.00 0.00 H new ATOM 360 N MET A 22 -4.235 -11.827 -5.488 1.00 0.00 N ATOM 361 CA MET A 22 -3.371 -11.147 -4.530 1.00 0.00 C ATOM 362 C MET A 22 -2.429 -12.135 -3.849 1.00 0.00 C ATOM 363 O MET A 22 -1.228 -11.889 -3.738 1.00 0.00 O ATOM 364 CB MET A 22 -4.212 -10.420 -3.479 1.00 0.00 C ATOM 365 CG MET A 22 -4.945 -9.204 -4.022 1.00 0.00 C ATOM 366 SD MET A 22 -3.969 -7.693 -3.899 1.00 0.00 S ATOM 367 CE MET A 22 -4.997 -6.714 -2.806 1.00 0.00 C ATOM 0 H MET A 22 -5.229 -11.787 -5.262 1.00 0.00 H new ATOM 0 HA MET A 22 -2.772 -10.417 -5.074 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.940 -11.117 -3.062 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.564 -10.108 -2.660 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.207 -9.379 -5.065 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.879 -9.074 -3.476 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.526 -5.746 -2.633 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.975 -6.565 -3.263 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.116 -7.234 -1.856 1.00 0.00 H new ATOM 377 N LYS A 23 -2.982 -13.255 -3.395 1.00 0.00 N ATOM 378 CA LYS A 23 -2.192 -14.282 -2.726 1.00 0.00 C ATOM 379 C LYS A 23 -1.042 -14.748 -3.613 1.00 0.00 C ATOM 380 O LYS A 23 0.097 -14.861 -3.161 1.00 0.00 O ATOM 381 CB LYS A 23 -3.078 -15.473 -2.353 1.00 0.00 C ATOM 382 CG LYS A 23 -3.801 -15.302 -1.029 1.00 0.00 C ATOM 383 CD LYS A 23 -2.941 -15.754 0.139 1.00 0.00 C ATOM 384 CE LYS A 23 -3.649 -15.541 1.468 1.00 0.00 C ATOM 385 NZ LYS A 23 -3.780 -14.095 1.802 1.00 0.00 N ATOM 0 H LYS A 23 -3.975 -13.474 -3.478 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.774 -13.849 -1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.814 -15.629 -3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.464 -16.372 -2.308 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.076 -14.256 -0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.728 -15.876 -1.043 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.693 -16.809 0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.000 -15.203 0.134 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.639 -15.996 1.429 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.096 -16.048 2.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.127 -13.994 2.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.852 -13.633 1.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.452 -13.647 1.147 1.00 0.00 H new ATOM 399 N GLY A 24 -1.348 -15.015 -4.879 1.00 0.00 N ATOM 400 CA GLY A 24 -0.328 -15.464 -5.809 1.00 0.00 C ATOM 401 C GLY A 24 0.611 -14.348 -6.223 1.00 0.00 C ATOM 402 O GLY A 24 1.747 -14.600 -6.626 1.00 0.00 O ATOM 0 H GLY A 24 -2.283 -14.929 -5.277 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.248 -16.268 -5.351 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.807 -15.880 -6.696 1.00 0.00 H new ATOM 406 N CYS A 25 0.137 -13.111 -6.124 1.00 0.00 N ATOM 407 CA CYS A 25 0.940 -11.952 -6.493 1.00 0.00 C ATOM 408 C CYS A 25 1.830 -11.515 -5.333 1.00 0.00 C ATOM 409 O CYS A 25 2.589 -10.553 -5.447 1.00 0.00 O ATOM 410 CB CYS A 25 0.037 -10.793 -6.921 1.00 0.00 C ATOM 411 SG CYS A 25 0.905 -9.463 -7.812 1.00 0.00 S ATOM 0 H CYS A 25 -0.800 -12.885 -5.791 1.00 0.00 H new ATOM 0 HA CYS A 25 1.577 -12.236 -7.331 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.759 -11.182 -7.556 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.439 -10.372 -6.036 1.00 0.00 H new ATOM 416 N ARG A 26 1.732 -12.231 -4.217 1.00 0.00 N ATOM 417 CA ARG A 26 2.527 -11.918 -3.036 1.00 0.00 C ATOM 418 C ARG A 26 3.938 -12.483 -3.165 1.00 0.00 C ATOM 419 O ARG A 26 4.772 -12.307 -2.276 1.00 0.00 O ATOM 420 CB ARG A 26 1.855 -12.476 -1.780 1.00 0.00 C ATOM 421 CG ARG A 26 1.430 -11.405 -0.789 1.00 0.00 C ATOM 422 CD ARG A 26 2.248 -11.474 0.491 1.00 0.00 C ATOM 423 NE ARG A 26 1.443 -11.897 1.633 1.00 0.00 N ATOM 424 CZ ARG A 26 1.808 -11.716 2.897 1.00 0.00 C ATOM 425 NH1 ARG A 26 2.960 -11.122 3.179 1.00 0.00 N ATOM 426 NH2 ARG A 26 1.021 -12.128 3.882 1.00 0.00 N ATOM 0 H ARG A 26 1.110 -13.032 -4.106 1.00 0.00 H new ATOM 0 HA ARG A 26 2.595 -10.833 -2.952 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.980 -13.055 -2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 26 2.541 -13.164 -1.286 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.546 -10.421 -1.243 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.373 -11.525 -0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.077 -12.169 0.355 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.683 -10.496 0.696 1.00 0.00 H new ATOM 0 HE ARG A 26 0.551 -12.357 1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.568 -10.803 2.424 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.238 -10.984 4.151 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.134 -12.585 3.669 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.303 -11.988 4.852 1.00 0.00 H new ATOM 440 N TYR A 27 4.198 -13.162 -4.277 1.00 0.00 N ATOM 441 CA TYR A 27 5.508 -13.756 -4.521 1.00 0.00 C ATOM 442 C TYR A 27 6.471 -12.728 -5.107 1.00 0.00 C ATOM 443 O TYR A 27 7.625 -12.634 -4.691 1.00 0.00 O ATOM 444 CB TYR A 27 5.381 -14.950 -5.468 1.00 0.00 C ATOM 445 CG TYR A 27 4.745 -16.165 -4.829 1.00 0.00 C ATOM 446 CD1 TYR A 27 3.430 -16.130 -4.381 1.00 0.00 C ATOM 447 CD2 TYR A 27 5.459 -17.346 -4.673 1.00 0.00 C ATOM 448 CE1 TYR A 27 2.845 -17.237 -3.797 1.00 0.00 C ATOM 449 CE2 TYR A 27 4.882 -18.458 -4.090 1.00 0.00 C ATOM 450 CZ TYR A 27 3.575 -18.398 -3.654 1.00 0.00 C ATOM 451 OH TYR A 27 2.997 -19.503 -3.072 1.00 0.00 O ATOM 0 H TYR A 27 3.520 -13.315 -5.023 1.00 0.00 H new ATOM 0 HA TYR A 27 5.907 -14.099 -3.566 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.790 -14.654 -6.335 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.372 -15.219 -5.835 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.856 -15.222 -4.491 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.483 -17.396 -5.013 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.822 -17.193 -3.454 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.451 -19.369 -3.976 1.00 0.00 H new ATOM 0 HH TYR A 27 3.646 -20.237 -3.048 1.00 0.00 H new ATOM 461 N GLY A 28 5.987 -11.958 -6.077 1.00 0.00 N ATOM 462 CA GLY A 28 6.816 -10.947 -6.705 1.00 0.00 C ATOM 463 C GLY A 28 6.648 -10.912 -8.211 1.00 0.00 C ATOM 464 O GLY A 28 7.630 -10.913 -8.953 1.00 0.00 O ATOM 0 H GLY A 28 5.035 -12.017 -6.439 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.567 -9.970 -6.292 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.862 -11.138 -6.464 1.00 0.00 H new TER 468 GLY A 28