USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 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 Set 1.1: A 6 TYR OH : rot 30:sc= -0.213 USER MOD Set 1.2: A 18 LYS NZ :NH3+ -123:sc= 0.0762 (180deg=-0.0225) USER MOD Single : A 1 ALA N :NH3+ 135:sc= 0.00853 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.129 K(o=-0.13,f=-1.7!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -176:sc= 0.0922 (180deg=0.0892) USER MOD Single : A 20 GLN : amide:sc= -0.0155 K(o=-0.015,f=-0.87) USER MOD Single : A 22 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.314 -3.207 -8.844 1.00 0.00 N ATOM 2 CA ALA A 1 5.268 -1.852 -8.310 1.00 0.00 C ATOM 3 C ALA A 1 6.070 -1.743 -7.017 1.00 0.00 C ATOM 4 O ALA A 1 5.995 -2.618 -6.154 1.00 0.00 O ATOM 5 CB ALA A 1 3.827 -1.425 -8.077 1.00 0.00 C ATOM 0 H1 ALA A 1 4.359 -3.497 -9.138 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.953 -3.235 -9.664 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.663 -3.857 -8.111 1.00 0.00 H new ATOM 0 HA ALA A 1 5.719 -1.184 -9.044 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.808 -0.411 -7.678 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.282 -1.454 -9.020 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.357 -2.104 -7.365 1.00 0.00 H new ATOM 11 N ASP A 2 6.836 -0.666 -6.890 1.00 0.00 N ATOM 12 CA ASP A 2 7.652 -0.443 -5.702 1.00 0.00 C ATOM 13 C ASP A 2 6.806 0.110 -4.559 1.00 0.00 C ATOM 14 O ASP A 2 6.309 1.234 -4.629 1.00 0.00 O ATOM 15 CB ASP A 2 8.798 0.519 -6.017 1.00 0.00 C ATOM 16 CG ASP A 2 9.870 -0.120 -6.878 1.00 0.00 C ATOM 17 OD1 ASP A 2 9.856 -1.361 -7.020 1.00 0.00 O ATOM 18 OD2 ASP A 2 10.722 0.621 -7.411 1.00 0.00 O ATOM 0 H ASP A 2 6.909 0.067 -7.595 1.00 0.00 H new ATOM 0 HA ASP A 2 8.069 -1.401 -5.392 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.402 1.397 -6.527 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.244 0.866 -5.085 1.00 0.00 H new ATOM 23 N ASP A 3 6.647 -0.687 -3.508 1.00 0.00 N ATOM 24 CA ASP A 3 5.862 -0.277 -2.350 1.00 0.00 C ATOM 25 C ASP A 3 6.609 0.769 -1.529 1.00 0.00 C ATOM 26 O ASP A 3 7.839 0.829 -1.553 1.00 0.00 O ATOM 27 CB ASP A 3 5.532 -1.488 -1.476 1.00 0.00 C ATOM 28 CG ASP A 3 4.241 -1.310 -0.702 1.00 0.00 C ATOM 29 OD1 ASP A 3 3.886 -2.218 0.078 1.00 0.00 O ATOM 30 OD2 ASP A 3 3.585 -0.261 -0.876 1.00 0.00 O ATOM 0 H ASP A 3 7.051 -1.621 -3.434 1.00 0.00 H new ATOM 0 HA ASP A 3 4.933 0.166 -2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.456 -2.376 -2.104 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.350 -1.661 -0.777 1.00 0.00 H new ATOM 35 N ARG A 4 5.859 1.592 -0.804 1.00 0.00 N ATOM 36 CA ARG A 4 6.450 2.638 0.022 1.00 0.00 C ATOM 37 C ARG A 4 7.413 2.043 1.045 1.00 0.00 C ATOM 38 O ARG A 4 8.580 2.431 1.115 1.00 0.00 O ATOM 39 CB ARG A 4 5.356 3.432 0.737 1.00 0.00 C ATOM 40 CG ARG A 4 4.843 4.619 -0.062 1.00 0.00 C ATOM 41 CD ARG A 4 4.009 5.553 0.800 1.00 0.00 C ATOM 42 NE ARG A 4 2.864 4.871 1.397 1.00 0.00 N ATOM 43 CZ ARG A 4 1.954 5.482 2.148 1.00 0.00 C ATOM 44 NH1 ARG A 4 2.055 6.781 2.392 1.00 0.00 N ATOM 45 NH2 ARG A 4 0.940 4.793 2.656 1.00 0.00 N ATOM 0 H ARG A 4 4.840 1.555 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 4 7.009 3.309 -0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.522 2.766 0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.742 3.788 1.692 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.686 5.167 -0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.243 4.263 -0.900 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.633 5.972 1.589 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.658 6.388 0.194 1.00 0.00 H new ATOM 0 HE ARG A 4 2.757 3.871 1.228 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.833 7.314 2.003 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.355 7.248 2.969 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.859 3.793 2.470 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.242 5.263 3.232 1.00 0.00 H new ATOM 59 N CYS A 5 6.917 1.098 1.837 1.00 0.00 N ATOM 60 CA CYS A 5 7.732 0.449 2.857 1.00 0.00 C ATOM 61 C CYS A 5 8.991 -0.156 2.244 1.00 0.00 C ATOM 62 O CYS A 5 10.070 -0.104 2.836 1.00 0.00 O ATOM 63 CB CYS A 5 6.924 -0.637 3.570 1.00 0.00 C ATOM 64 SG CYS A 5 6.117 -1.822 2.445 1.00 0.00 S ATOM 0 H CYS A 5 5.954 0.765 1.792 1.00 0.00 H new ATOM 0 HA CYS A 5 8.031 1.205 3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.585 -1.183 4.243 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.162 -0.162 4.187 1.00 0.00 H new ATOM 69 N TYR A 6 8.845 -0.731 1.055 1.00 0.00 N ATOM 70 CA TYR A 6 9.970 -1.349 0.362 1.00 0.00 C ATOM 71 C TYR A 6 11.080 -0.333 0.112 1.00 0.00 C ATOM 72 O TYR A 6 12.264 -0.666 0.168 1.00 0.00 O ATOM 73 CB TYR A 6 9.508 -1.953 -0.965 1.00 0.00 C ATOM 74 CG TYR A 6 10.646 -2.392 -1.859 1.00 0.00 C ATOM 75 CD1 TYR A 6 10.737 -1.942 -3.170 1.00 0.00 C ATOM 76 CD2 TYR A 6 11.628 -3.256 -1.393 1.00 0.00 C ATOM 77 CE1 TYR A 6 11.775 -2.340 -3.991 1.00 0.00 C ATOM 78 CE2 TYR A 6 12.670 -3.659 -2.206 1.00 0.00 C ATOM 79 CZ TYR A 6 12.739 -3.198 -3.504 1.00 0.00 C ATOM 80 OH TYR A 6 13.774 -3.598 -4.318 1.00 0.00 O ATOM 0 H TYR A 6 7.960 -0.782 0.551 1.00 0.00 H new ATOM 0 HA TYR A 6 10.365 -2.142 0.997 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.866 -2.810 -0.761 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.901 -1.220 -1.497 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.984 -1.270 -3.554 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.576 -3.619 -0.377 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.831 -1.981 -5.008 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.426 -4.331 -1.827 1.00 0.00 H new ATOM 0 HH TYR A 6 13.970 -2.892 -4.968 1.00 0.00 H new ATOM 90 N ARG A 7 10.689 0.906 -0.162 1.00 0.00 N ATOM 91 CA ARG A 7 11.650 1.972 -0.421 1.00 0.00 C ATOM 92 C ARG A 7 12.631 2.112 0.738 1.00 0.00 C ATOM 93 O ARG A 7 13.808 2.409 0.536 1.00 0.00 O ATOM 94 CB ARG A 7 10.923 3.298 -0.653 1.00 0.00 C ATOM 95 CG ARG A 7 9.882 3.237 -1.758 1.00 0.00 C ATOM 96 CD ARG A 7 9.671 4.600 -2.400 1.00 0.00 C ATOM 97 NE ARG A 7 8.956 5.517 -1.516 1.00 0.00 N ATOM 98 CZ ARG A 7 8.849 6.821 -1.741 1.00 0.00 C ATOM 99 NH1 ARG A 7 9.407 7.359 -2.817 1.00 0.00 N ATOM 100 NH2 ARG A 7 8.183 7.590 -0.890 1.00 0.00 N ATOM 0 H ARG A 7 9.713 1.198 -0.211 1.00 0.00 H new ATOM 0 HA ARG A 7 12.211 1.712 -1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 7 10.439 3.604 0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.656 4.066 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.197 2.521 -2.517 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.938 2.875 -1.351 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.637 5.030 -2.663 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.112 4.481 -3.328 1.00 0.00 H new ATOM 0 HE ARG A 7 8.515 5.134 -0.680 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.920 6.771 -3.474 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.323 8.361 -2.988 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.752 7.180 -0.061 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.102 8.592 -1.064 1.00 0.00 H new ATOM 114 N MET A 8 12.138 1.898 1.954 1.00 0.00 N ATOM 115 CA MET A 8 12.971 2.000 3.146 1.00 0.00 C ATOM 116 C MET A 8 14.057 0.929 3.143 1.00 0.00 C ATOM 117 O MET A 8 15.151 1.138 3.670 1.00 0.00 O ATOM 118 CB MET A 8 12.114 1.871 4.406 1.00 0.00 C ATOM 119 CG MET A 8 11.213 3.070 4.654 1.00 0.00 C ATOM 120 SD MET A 8 9.958 2.748 5.907 1.00 0.00 S ATOM 121 CE MET A 8 10.022 4.270 6.850 1.00 0.00 C ATOM 0 H MET A 8 11.165 1.653 2.139 1.00 0.00 H new ATOM 0 HA MET A 8 13.451 2.979 3.141 1.00 0.00 H new ATOM 0 HB2 MET A 8 11.499 0.975 4.327 1.00 0.00 H new ATOM 0 HB3 MET A 8 12.768 1.734 5.267 1.00 0.00 H new ATOM 0 HG2 MET A 8 11.822 3.919 4.965 1.00 0.00 H new ATOM 0 HG3 MET A 8 10.725 3.352 3.721 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.299 4.224 7.665 1.00 0.00 H new ATOM 0 HE2 MET A 8 11.023 4.402 7.260 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.782 5.111 6.200 1.00 0.00 H new ATOM 131 N CYS A 9 13.749 -0.218 2.547 1.00 0.00 N ATOM 132 CA CYS A 9 14.698 -1.322 2.477 1.00 0.00 C ATOM 133 C CYS A 9 15.919 -0.939 1.644 1.00 0.00 C ATOM 134 O CYS A 9 17.011 -1.467 1.848 1.00 0.00 O ATOM 135 CB CYS A 9 14.028 -2.561 1.879 1.00 0.00 C ATOM 136 SG CYS A 9 12.430 -2.984 2.644 1.00 0.00 S ATOM 0 H CYS A 9 12.849 -0.407 2.105 1.00 0.00 H new ATOM 0 HA CYS A 9 15.028 -1.549 3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.876 -2.400 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.703 -3.411 1.980 1.00 0.00 H new ATOM 141 N GLN A 10 15.723 -0.017 0.707 1.00 0.00 N ATOM 142 CA GLN A 10 16.807 0.436 -0.156 1.00 0.00 C ATOM 143 C GLN A 10 17.995 0.918 0.670 1.00 0.00 C ATOM 144 O GLN A 10 19.138 0.878 0.213 1.00 0.00 O ATOM 145 CB GLN A 10 16.320 1.559 -1.075 1.00 0.00 C ATOM 146 CG GLN A 10 17.262 1.850 -2.231 1.00 0.00 C ATOM 147 CD GLN A 10 16.570 2.545 -3.387 1.00 0.00 C ATOM 148 OE1 GLN A 10 15.366 2.387 -3.590 1.00 0.00 O ATOM 149 NE2 GLN A 10 17.330 3.320 -4.152 1.00 0.00 N ATOM 0 H GLN A 10 14.824 0.430 0.526 1.00 0.00 H new ATOM 0 HA GLN A 10 17.130 -0.408 -0.765 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.341 1.293 -1.473 1.00 0.00 H new ATOM 0 HB3 GLN A 10 16.188 2.467 -0.487 1.00 0.00 H new ATOM 0 HG2 GLN A 10 18.084 2.473 -1.877 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.699 0.915 -2.583 1.00 0.00 H new ATOM 0 HE21 GLN A 10 18.324 3.422 -3.947 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.920 3.813 -4.945 1.00 0.00 H new ATOM 158 N ARG A 11 17.717 1.373 1.887 1.00 0.00 N ATOM 159 CA ARG A 11 18.763 1.865 2.776 1.00 0.00 C ATOM 160 C ARG A 11 19.735 0.747 3.142 1.00 0.00 C ATOM 161 O ARG A 11 20.894 1.001 3.471 1.00 0.00 O ATOM 162 CB ARG A 11 18.147 2.456 4.046 1.00 0.00 C ATOM 163 CG ARG A 11 17.681 1.406 5.042 1.00 0.00 C ATOM 164 CD ARG A 11 18.733 1.144 6.108 1.00 0.00 C ATOM 165 NE ARG A 11 18.646 2.099 7.209 1.00 0.00 N ATOM 166 CZ ARG A 11 17.654 2.113 8.092 1.00 0.00 C ATOM 167 NH1 ARG A 11 16.670 1.229 8.004 1.00 0.00 N ATOM 168 NH2 ARG A 11 17.645 3.014 9.067 1.00 0.00 N ATOM 0 H ARG A 11 16.777 1.411 2.280 1.00 0.00 H new ATOM 0 HA ARG A 11 19.314 2.645 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.880 3.102 4.529 1.00 0.00 H new ATOM 0 HB3 ARG A 11 17.300 3.085 3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.756 1.737 5.515 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.456 0.478 4.516 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.612 0.132 6.495 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.725 1.197 5.659 1.00 0.00 H new ATOM 0 HE ARG A 11 19.387 2.793 7.305 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.673 0.535 7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.910 1.243 8.684 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.400 3.696 9.138 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.883 3.024 9.745 1.00 0.00 H new ATOM 182 N TYR A 12 19.254 -0.490 3.084 1.00 0.00 N ATOM 183 CA TYR A 12 20.079 -1.647 3.412 1.00 0.00 C ATOM 184 C TYR A 12 20.913 -2.080 2.210 1.00 0.00 C ATOM 185 O TYR A 12 20.386 -2.292 1.117 1.00 0.00 O ATOM 186 CB TYR A 12 19.202 -2.808 3.883 1.00 0.00 C ATOM 187 CG TYR A 12 18.587 -2.588 5.246 1.00 0.00 C ATOM 188 CD1 TYR A 12 19.346 -2.719 6.402 1.00 0.00 C ATOM 189 CD2 TYR A 12 17.246 -2.250 5.379 1.00 0.00 C ATOM 190 CE1 TYR A 12 18.788 -2.519 7.650 1.00 0.00 C ATOM 191 CE2 TYR A 12 16.680 -2.047 6.622 1.00 0.00 C ATOM 192 CZ TYR A 12 17.455 -2.183 7.755 1.00 0.00 C ATOM 193 OH TYR A 12 16.894 -1.983 8.996 1.00 0.00 O ATOM 0 H TYR A 12 18.297 -0.717 2.813 1.00 0.00 H new ATOM 0 HA TYR A 12 20.756 -1.362 4.217 1.00 0.00 H new ATOM 0 HB2 TYR A 12 18.406 -2.969 3.156 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.801 -3.718 3.907 1.00 0.00 H new ATOM 0 HD1 TYR A 12 20.391 -2.982 6.324 1.00 0.00 H new ATOM 0 HD2 TYR A 12 16.635 -2.144 4.494 1.00 0.00 H new ATOM 0 HE1 TYR A 12 19.393 -2.625 8.538 1.00 0.00 H new ATOM 0 HE2 TYR A 12 15.636 -1.783 6.707 1.00 0.00 H new ATOM 0 HH TYR A 12 15.947 -1.752 8.894 1.00 0.00 H new ATOM 203 N HIS A 13 22.219 -2.210 2.420 1.00 0.00 N ATOM 204 CA HIS A 13 23.128 -2.619 1.355 1.00 0.00 C ATOM 205 C HIS A 13 23.191 -4.139 1.248 1.00 0.00 C ATOM 206 O HIS A 13 23.389 -4.687 0.164 1.00 0.00 O ATOM 207 CB HIS A 13 24.527 -2.056 1.606 1.00 0.00 C ATOM 208 CG HIS A 13 24.717 -0.666 1.079 1.00 0.00 C ATOM 209 ND1 HIS A 13 25.018 -0.395 -0.239 1.00 0.00 N ATOM 210 CD2 HIS A 13 24.645 0.534 1.701 1.00 0.00 C ATOM 211 CE1 HIS A 13 25.125 0.911 -0.404 1.00 0.00 C ATOM 212 NE2 HIS A 13 24.902 1.498 0.758 1.00 0.00 N ATOM 0 H HIS A 13 22.672 -2.038 3.318 1.00 0.00 H new ATOM 0 HA HIS A 13 22.747 -2.222 0.414 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.724 -2.059 2.678 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.263 -2.714 1.145 1.00 0.00 H new ATOM 0 HD2 HIS A 13 24.426 0.702 2.745 1.00 0.00 H new ATOM 0 HE1 HIS A 13 25.356 1.414 -1.332 1.00 0.00 H new ATOM 0 HE2 HIS A 13 24.918 2.504 0.927 1.00 0.00 H new ATOM 220 N ASP A 14 23.020 -4.814 2.379 1.00 0.00 N ATOM 221 CA ASP A 14 23.057 -6.272 2.413 1.00 0.00 C ATOM 222 C ASP A 14 21.783 -6.861 1.815 1.00 0.00 C ATOM 223 O ASP A 14 20.714 -6.798 2.422 1.00 0.00 O ATOM 224 CB ASP A 14 23.237 -6.766 3.849 1.00 0.00 C ATOM 225 CG ASP A 14 24.529 -7.536 4.039 1.00 0.00 C ATOM 226 OD1 ASP A 14 25.596 -6.893 4.128 1.00 0.00 O ATOM 227 OD2 ASP A 14 24.473 -8.782 4.099 1.00 0.00 O ATOM 0 H ASP A 14 22.854 -4.375 3.285 1.00 0.00 H new ATOM 0 HA ASP A 14 23.906 -6.604 1.815 1.00 0.00 H new ATOM 0 HB2 ASP A 14 23.222 -5.913 4.528 1.00 0.00 H new ATOM 0 HB3 ASP A 14 22.395 -7.403 4.119 1.00 0.00 H new ATOM 232 N ARG A 15 21.905 -7.433 0.622 1.00 0.00 N ATOM 233 CA ARG A 15 20.763 -8.031 -0.059 1.00 0.00 C ATOM 234 C ARG A 15 20.040 -9.017 0.855 1.00 0.00 C ATOM 235 O ARG A 15 18.819 -9.159 0.789 1.00 0.00 O ATOM 236 CB ARG A 15 21.218 -8.742 -1.335 1.00 0.00 C ATOM 237 CG ARG A 15 20.103 -8.954 -2.345 1.00 0.00 C ATOM 238 CD ARG A 15 19.390 -10.278 -2.120 1.00 0.00 C ATOM 239 NE ARG A 15 20.058 -11.382 -2.804 1.00 0.00 N ATOM 240 CZ ARG A 15 19.519 -12.586 -2.957 1.00 0.00 C ATOM 241 NH1 ARG A 15 18.309 -12.840 -2.476 1.00 0.00 N ATOM 242 NH2 ARG A 15 20.189 -13.540 -3.591 1.00 0.00 N ATOM 0 H ARG A 15 22.783 -7.495 0.107 1.00 0.00 H new ATOM 0 HA ARG A 15 20.070 -7.232 -0.323 1.00 0.00 H new ATOM 0 HB2 ARG A 15 22.013 -8.160 -1.801 1.00 0.00 H new ATOM 0 HB3 ARG A 15 21.645 -9.709 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.386 -8.137 -2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 15 20.515 -8.929 -3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 15 19.344 -10.488 -1.051 1.00 0.00 H new ATOM 0 HD3 ARG A 15 18.362 -10.201 -2.474 1.00 0.00 H new ATOM 0 HE ARG A 15 20.990 -11.219 -3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.791 -12.110 -1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.897 -13.765 -2.595 1.00 0.00 H new ATOM 0 HH21 ARG A 15 21.120 -13.349 -3.962 1.00 0.00 H new ATOM 0 HH22 ARG A 15 19.773 -14.464 -3.707 1.00 0.00 H new ATOM 256 N ARG A 16 20.803 -9.695 1.706 1.00 0.00 N ATOM 257 CA ARG A 16 20.236 -10.668 2.632 1.00 0.00 C ATOM 258 C ARG A 16 19.308 -9.987 3.634 1.00 0.00 C ATOM 259 O ARG A 16 18.209 -10.471 3.904 1.00 0.00 O ATOM 260 CB ARG A 16 21.350 -11.408 3.374 1.00 0.00 C ATOM 261 CG ARG A 16 20.866 -12.628 4.139 1.00 0.00 C ATOM 262 CD ARG A 16 21.814 -12.987 5.273 1.00 0.00 C ATOM 263 NE ARG A 16 21.132 -13.694 6.354 1.00 0.00 N ATOM 264 CZ ARG A 16 21.767 -14.308 7.346 1.00 0.00 C ATOM 265 NH1 ARG A 16 23.092 -14.302 7.394 1.00 0.00 N ATOM 266 NH2 ARG A 16 21.077 -14.929 8.293 1.00 0.00 N ATOM 0 H ARG A 16 21.815 -9.588 1.773 1.00 0.00 H new ATOM 0 HA ARG A 16 19.655 -11.387 2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 16 22.110 -11.718 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.830 -10.720 4.070 1.00 0.00 H new ATOM 0 HG2 ARG A 16 19.872 -12.435 4.542 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.775 -13.474 3.457 1.00 0.00 H new ATOM 0 HD2 ARG A 16 22.622 -13.608 4.887 1.00 0.00 H new ATOM 0 HD3 ARG A 16 22.270 -12.078 5.665 1.00 0.00 H new ATOM 0 HE ARG A 16 20.112 -13.717 6.347 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.626 -13.825 6.668 1.00 0.00 H new ATOM 0 HH12 ARG A 16 23.577 -14.774 8.157 1.00 0.00 H new ATOM 0 HH21 ARG A 16 20.058 -14.936 8.260 1.00 0.00 H new ATOM 0 HH22 ARG A 16 21.566 -15.400 9.054 1.00 0.00 H new ATOM 280 N GLU A 17 19.759 -8.864 4.183 1.00 0.00 N ATOM 281 CA GLU A 17 18.969 -8.119 5.156 1.00 0.00 C ATOM 282 C GLU A 17 17.834 -7.363 4.472 1.00 0.00 C ATOM 283 O GLU A 17 16.742 -7.225 5.024 1.00 0.00 O ATOM 284 CB GLU A 17 19.858 -7.139 5.925 1.00 0.00 C ATOM 285 CG GLU A 17 20.763 -7.810 6.945 1.00 0.00 C ATOM 286 CD GLU A 17 20.153 -7.843 8.333 1.00 0.00 C ATOM 287 OE1 GLU A 17 19.899 -6.756 8.895 1.00 0.00 O ATOM 288 OE2 GLU A 17 19.931 -8.954 8.858 1.00 0.00 O ATOM 0 H GLU A 17 20.667 -8.450 3.971 1.00 0.00 H new ATOM 0 HA GLU A 17 18.536 -8.833 5.857 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.473 -6.585 5.215 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.226 -6.412 6.435 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.976 -8.829 6.622 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.716 -7.282 6.983 1.00 0.00 H new ATOM 295 N LYS A 18 18.100 -6.874 3.265 1.00 0.00 N ATOM 296 CA LYS A 18 17.103 -6.132 2.503 1.00 0.00 C ATOM 297 C LYS A 18 15.931 -7.030 2.122 1.00 0.00 C ATOM 298 O LYS A 18 14.770 -6.632 2.227 1.00 0.00 O ATOM 299 CB LYS A 18 17.734 -5.537 1.242 1.00 0.00 C ATOM 300 CG LYS A 18 17.161 -4.185 0.855 1.00 0.00 C ATOM 301 CD LYS A 18 16.143 -4.311 -0.267 1.00 0.00 C ATOM 302 CE LYS A 18 16.805 -4.702 -1.579 1.00 0.00 C ATOM 303 NZ LYS A 18 15.995 -4.282 -2.756 1.00 0.00 N ATOM 0 H LYS A 18 18.998 -6.979 2.794 1.00 0.00 H new ATOM 0 HA LYS A 18 16.729 -5.323 3.131 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.808 -5.436 1.396 1.00 0.00 H new ATOM 0 HB3 LYS A 18 17.595 -6.232 0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 18 16.691 -3.726 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 18 17.968 -3.523 0.542 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.395 -5.057 0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 18 15.618 -3.364 -0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.793 -4.246 -1.637 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.950 -5.782 -1.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.778 -5.113 -3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.109 -3.847 -2.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.533 -3.592 -3.319 1.00 0.00 H new ATOM 317 N LYS A 19 16.240 -8.245 1.681 1.00 0.00 N ATOM 318 CA LYS A 19 15.213 -9.201 1.287 1.00 0.00 C ATOM 319 C LYS A 19 14.208 -9.416 2.415 1.00 0.00 C ATOM 320 O LYS A 19 13.018 -9.608 2.169 1.00 0.00 O ATOM 321 CB LYS A 19 15.852 -10.536 0.898 1.00 0.00 C ATOM 322 CG LYS A 19 15.068 -11.302 -0.153 1.00 0.00 C ATOM 323 CD LYS A 19 14.043 -12.228 0.481 1.00 0.00 C ATOM 324 CE LYS A 19 12.833 -12.421 -0.421 1.00 0.00 C ATOM 325 NZ LYS A 19 12.066 -13.647 -0.065 1.00 0.00 N ATOM 0 H LYS A 19 17.195 -8.591 1.588 1.00 0.00 H new ATOM 0 HA LYS A 19 14.684 -8.793 0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.860 -10.352 0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.950 -11.156 1.789 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.564 -10.599 -0.816 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.754 -11.884 -0.768 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.503 -13.195 0.687 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.723 -11.817 1.438 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.181 -11.550 -0.346 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.160 -12.486 -1.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.290 -13.780 -0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.698 -14.473 -0.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.674 -13.546 0.893 1.00 0.00 H new ATOM 339 N GLN A 20 14.696 -9.380 3.651 1.00 0.00 N ATOM 340 CA GLN A 20 13.840 -9.570 4.815 1.00 0.00 C ATOM 341 C GLN A 20 12.936 -8.361 5.030 1.00 0.00 C ATOM 342 O GLN A 20 11.779 -8.500 5.429 1.00 0.00 O ATOM 343 CB GLN A 20 14.688 -9.816 6.064 1.00 0.00 C ATOM 344 CG GLN A 20 13.884 -10.296 7.262 1.00 0.00 C ATOM 345 CD GLN A 20 14.720 -11.091 8.245 1.00 0.00 C ATOM 346 OE1 GLN A 20 15.950 -11.049 8.209 1.00 0.00 O ATOM 347 NE2 GLN A 20 14.054 -11.824 9.131 1.00 0.00 N ATOM 0 H GLN A 20 15.679 -9.221 3.871 1.00 0.00 H new ATOM 0 HA GLN A 20 13.212 -10.442 4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.455 -10.555 5.832 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.204 -8.894 6.330 1.00 0.00 H new ATOM 0 HG2 GLN A 20 13.450 -9.436 7.772 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.055 -10.912 6.915 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.034 -11.829 9.125 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.563 -12.381 9.817 1.00 0.00 H new ATOM 356 N CYS A 21 13.470 -7.174 4.762 1.00 0.00 N ATOM 357 CA CYS A 21 12.713 -5.939 4.926 1.00 0.00 C ATOM 358 C CYS A 21 11.552 -5.878 3.938 1.00 0.00 C ATOM 359 O CYS A 21 10.424 -5.552 4.308 1.00 0.00 O ATOM 360 CB CYS A 21 13.626 -4.727 4.733 1.00 0.00 C ATOM 361 SG CYS A 21 12.744 -3.135 4.663 1.00 0.00 S ATOM 0 H CYS A 21 14.425 -7.041 4.430 1.00 0.00 H new ATOM 0 HA CYS A 21 12.308 -5.922 5.938 1.00 0.00 H new ATOM 0 HB2 CYS A 21 14.347 -4.695 5.550 1.00 0.00 H new ATOM 0 HB3 CYS A 21 14.194 -4.856 3.812 1.00 0.00 H new ATOM 366 N LYS A 22 11.836 -6.194 2.679 1.00 0.00 N ATOM 367 CA LYS A 22 10.817 -6.177 1.637 1.00 0.00 C ATOM 368 C LYS A 22 9.761 -7.248 1.891 1.00 0.00 C ATOM 369 O LYS A 22 8.581 -7.049 1.603 1.00 0.00 O ATOM 370 CB LYS A 22 11.458 -6.393 0.264 1.00 0.00 C ATOM 371 CG LYS A 22 12.319 -7.642 0.185 1.00 0.00 C ATOM 372 CD LYS A 22 12.761 -7.925 -1.241 1.00 0.00 C ATOM 373 CE LYS A 22 13.903 -7.012 -1.662 1.00 0.00 C ATOM 374 NZ LYS A 22 14.989 -7.764 -2.349 1.00 0.00 N ATOM 0 H LYS A 22 12.765 -6.465 2.356 1.00 0.00 H new ATOM 0 HA LYS A 22 10.331 -5.201 1.655 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.672 -6.455 -0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.069 -5.525 0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.196 -7.522 0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.760 -8.495 0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.075 -8.965 -1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.917 -7.790 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.522 -6.236 -2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.309 -6.509 -0.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.664 -7.093 -2.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.483 -8.367 -1.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.580 -8.357 -3.099 1.00 0.00 H new ATOM 388 N GLU A 23 10.194 -8.382 2.432 1.00 0.00 N ATOM 389 CA GLU A 23 9.284 -9.484 2.725 1.00 0.00 C ATOM 390 C GLU A 23 8.132 -9.017 3.610 1.00 0.00 C ATOM 391 O GLU A 23 6.984 -9.412 3.413 1.00 0.00 O ATOM 392 CB GLU A 23 10.036 -10.627 3.409 1.00 0.00 C ATOM 393 CG GLU A 23 9.280 -11.946 3.397 1.00 0.00 C ATOM 394 CD GLU A 23 10.153 -13.122 3.789 1.00 0.00 C ATOM 395 OE1 GLU A 23 10.301 -13.371 5.004 1.00 0.00 O ATOM 396 OE2 GLU A 23 10.688 -13.793 2.882 1.00 0.00 O ATOM 0 H GLU A 23 11.168 -8.562 2.676 1.00 0.00 H new ATOM 0 HA GLU A 23 8.872 -9.843 1.782 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.998 -10.765 2.915 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.245 -10.347 4.441 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.434 -11.882 4.082 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.872 -12.117 2.401 1.00 0.00 H new ATOM 403 N GLY A 24 8.448 -8.173 4.588 1.00 0.00 N ATOM 404 CA GLY A 24 7.430 -7.667 5.490 1.00 0.00 C ATOM 405 C GLY A 24 6.317 -6.943 4.759 1.00 0.00 C ATOM 406 O GLY A 24 5.160 -6.984 5.177 1.00 0.00 O ATOM 0 H GLY A 24 9.391 -7.831 4.771 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.008 -8.496 6.059 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.890 -6.989 6.209 1.00 0.00 H new ATOM 410 N CYS A 25 6.666 -6.276 3.664 1.00 0.00 N ATOM 411 CA CYS A 25 5.689 -5.537 2.874 1.00 0.00 C ATOM 412 C CYS A 25 4.668 -6.482 2.248 1.00 0.00 C ATOM 413 O CYS A 25 3.463 -6.237 2.305 1.00 0.00 O ATOM 414 CB CYS A 25 6.392 -4.731 1.779 1.00 0.00 C ATOM 415 SG CYS A 25 7.412 -3.358 2.406 1.00 0.00 S ATOM 0 H CYS A 25 7.619 -6.232 3.303 1.00 0.00 H new ATOM 0 HA CYS A 25 5.164 -4.853 3.540 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.023 -5.402 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.641 -4.330 1.099 1.00 0.00 H new ATOM 420 N ARG A 26 5.159 -7.564 1.652 1.00 0.00 N ATOM 421 CA ARG A 26 4.291 -8.546 1.015 1.00 0.00 C ATOM 422 C ARG A 26 3.584 -9.406 2.059 1.00 0.00 C ATOM 423 O ARG A 26 3.920 -9.363 3.243 1.00 0.00 O ATOM 424 CB ARG A 26 5.099 -9.436 0.068 1.00 0.00 C ATOM 425 CG ARG A 26 6.119 -10.312 0.778 1.00 0.00 C ATOM 426 CD ARG A 26 6.640 -11.411 -0.134 1.00 0.00 C ATOM 427 NE ARG A 26 7.762 -10.957 -0.952 1.00 0.00 N ATOM 428 CZ ARG A 26 8.346 -11.708 -1.879 1.00 0.00 C ATOM 429 NH1 ARG A 26 7.916 -12.942 -2.105 1.00 0.00 N ATOM 430 NH2 ARG A 26 9.362 -11.225 -2.582 1.00 0.00 N ATOM 0 H ARG A 26 6.154 -7.782 1.597 1.00 0.00 H new ATOM 0 HA ARG A 26 3.537 -8.008 0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.414 -10.072 -0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.615 -8.807 -0.657 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.951 -9.698 1.122 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.665 -10.757 1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.952 -12.264 0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.835 -11.756 -0.783 1.00 0.00 H new ATOM 0 HE ARG A 26 8.116 -10.012 -0.803 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.135 -13.317 -1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.366 -13.517 -2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.695 -10.276 -2.411 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.810 -11.802 -3.294 1.00 0.00 H new ATOM 444 N TYR A 27 2.605 -10.184 1.612 1.00 0.00 N ATOM 445 CA TYR A 27 1.849 -11.052 2.508 1.00 0.00 C ATOM 446 C TYR A 27 1.430 -12.335 1.799 1.00 0.00 C ATOM 447 O TYR A 27 0.613 -12.312 0.879 1.00 0.00 O ATOM 448 CB TYR A 27 0.614 -10.321 3.037 1.00 0.00 C ATOM 449 CG TYR A 27 0.895 -9.449 4.240 1.00 0.00 C ATOM 450 CD1 TYR A 27 1.435 -9.986 5.401 1.00 0.00 C ATOM 451 CD2 TYR A 27 0.618 -8.087 4.215 1.00 0.00 C ATOM 452 CE1 TYR A 27 1.693 -9.193 6.503 1.00 0.00 C ATOM 453 CE2 TYR A 27 0.874 -7.287 5.311 1.00 0.00 C ATOM 454 CZ TYR A 27 1.411 -7.844 6.453 1.00 0.00 C ATOM 455 OH TYR A 27 1.666 -7.050 7.547 1.00 0.00 O ATOM 0 H TYR A 27 2.316 -10.232 0.635 1.00 0.00 H new ATOM 0 HA TYR A 27 2.494 -11.317 3.346 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.199 -9.704 2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.147 -11.055 3.301 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.657 -11.042 5.444 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.196 -7.647 3.324 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.113 -9.627 7.398 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.655 -6.230 5.274 1.00 0.00 H new ATOM 0 HH TYR A 27 1.412 -6.125 7.346 1.00 0.00 H new ATOM 465 N GLY A 28 1.996 -13.457 2.234 1.00 0.00 N ATOM 466 CA GLY A 28 1.669 -14.736 1.631 1.00 0.00 C ATOM 467 C GLY A 28 2.902 -15.557 1.309 1.00 0.00 C ATOM 468 O GLY A 28 3.976 -15.319 1.862 1.00 0.00 O ATOM 0 H GLY A 28 2.675 -13.503 2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.027 -15.300 2.308 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.099 -14.568 0.717 1.00 0.00 H new TER 472 GLY A 28