USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 9 SER OG : rot -150:sc= -0.559 USER MOD Set 1.2: A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -127:sc= 0.103 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -163:sc= 1.22 (180deg=0.736) USER MOD Single : A 4 LYS NZ :NH3+ -173:sc= -0.113 (180deg=-0.237) USER MOD Single : A 7 LYS NZ :NH3+ -156:sc= -0.0856 (180deg=-0.546) USER MOD Single : A 13 TYR OH : rot -51:sc= 0.0015 USER MOD Single : A 17 THR OG1 : rot -52:sc= 1 USER MOD Single : A 19 SER OG : rot 140:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 158:sc= -1.7 (180deg=-2.57) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.792 27.763 -3.257 1.00 0.00 N ATOM 2 CA CYS A 1 15.101 26.645 -4.193 1.00 0.00 C ATOM 3 C CYS A 1 14.011 26.551 -5.269 1.00 0.00 C ATOM 4 O CYS A 1 13.222 27.460 -5.443 1.00 0.00 O ATOM 5 CB CYS A 1 15.154 25.309 -3.430 1.00 0.00 C ATOM 6 SG CYS A 1 13.600 24.387 -3.293 1.00 0.00 S ATOM 0 H1 CYS A 1 15.615 28.395 -3.187 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.974 28.298 -3.613 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.570 27.377 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 1 16.068 26.841 -4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.888 24.668 -3.918 1.00 0.00 H new ATOM 0 HB3 CYS A 1 15.522 25.507 -2.423 1.00 0.00 H new ATOM 13 N LYS A 2 14.020 25.437 -5.959 1.00 0.00 N ATOM 14 CA LYS A 2 13.026 25.180 -7.041 1.00 0.00 C ATOM 15 C LYS A 2 12.391 23.787 -6.861 1.00 0.00 C ATOM 16 O LYS A 2 13.057 22.793 -6.650 1.00 0.00 O ATOM 17 CB LYS A 2 13.754 25.294 -8.401 1.00 0.00 C ATOM 18 CG LYS A 2 13.665 26.760 -8.897 1.00 0.00 C ATOM 19 CD LYS A 2 14.204 26.880 -10.347 1.00 0.00 C ATOM 20 CE LYS A 2 13.418 27.943 -11.142 1.00 0.00 C ATOM 21 NZ LYS A 2 14.365 28.776 -11.937 1.00 0.00 N ATOM 0 H LYS A 2 14.689 24.681 -5.813 1.00 0.00 H new ATOM 0 HA LYS A 2 12.219 25.912 -7.000 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.797 24.994 -8.297 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.300 24.622 -9.129 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.630 27.100 -8.859 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.239 27.409 -8.235 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.261 27.145 -10.325 1.00 0.00 H new ATOM 0 HD3 LYS A 2 14.127 25.915 -10.848 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.700 27.459 -11.804 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.848 28.574 -10.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.890 29.651 -12.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.192 29.014 -11.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.674 28.245 -12.776 1.00 0.00 H new ATOM 35 N GLY A 3 11.088 23.776 -6.946 1.00 0.00 N ATOM 36 CA GLY A 3 10.298 22.515 -6.801 1.00 0.00 C ATOM 37 C GLY A 3 10.440 21.639 -8.051 1.00 0.00 C ATOM 38 O GLY A 3 10.764 22.129 -9.116 1.00 0.00 O ATOM 0 H GLY A 3 10.523 24.608 -7.114 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.640 21.965 -5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.248 22.755 -6.637 1.00 0.00 H new ATOM 42 N LYS A 4 10.188 20.366 -7.874 1.00 0.00 N ATOM 43 CA LYS A 4 10.287 19.389 -9.002 1.00 0.00 C ATOM 44 C LYS A 4 9.213 19.679 -10.066 1.00 0.00 C ATOM 45 O LYS A 4 8.089 19.223 -9.985 1.00 0.00 O ATOM 46 CB LYS A 4 10.122 17.962 -8.425 1.00 0.00 C ATOM 47 CG LYS A 4 11.404 17.556 -7.643 1.00 0.00 C ATOM 48 CD LYS A 4 11.217 17.772 -6.116 1.00 0.00 C ATOM 49 CE LYS A 4 10.744 16.468 -5.444 1.00 0.00 C ATOM 50 NZ LYS A 4 9.331 16.177 -5.822 1.00 0.00 N ATOM 0 H LYS A 4 9.913 19.956 -6.981 1.00 0.00 H new ATOM 0 HA LYS A 4 11.258 19.478 -9.488 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.256 17.925 -7.765 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.938 17.253 -9.232 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.638 16.510 -7.840 1.00 0.00 H new ATOM 0 HG3 LYS A 4 12.251 18.144 -7.996 1.00 0.00 H new ATOM 0 HD2 LYS A 4 12.157 18.098 -5.670 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.489 18.564 -5.941 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.387 15.641 -5.746 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.827 16.557 -4.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.985 15.365 -5.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.739 17.008 -5.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.282 15.955 -6.837 1.00 0.00 H new ATOM 64 N GLY A 5 9.636 20.448 -11.035 1.00 0.00 N ATOM 65 CA GLY A 5 8.778 20.870 -12.184 1.00 0.00 C ATOM 66 C GLY A 5 9.022 22.362 -12.456 1.00 0.00 C ATOM 67 O GLY A 5 8.231 23.011 -13.114 1.00 0.00 O ATOM 0 H GLY A 5 10.586 20.817 -11.078 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.015 20.280 -13.070 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.727 20.694 -11.956 1.00 0.00 H new ATOM 71 N ALA A 6 10.120 22.851 -11.931 1.00 0.00 N ATOM 72 CA ALA A 6 10.513 24.284 -12.093 1.00 0.00 C ATOM 73 C ALA A 6 11.503 24.451 -13.247 1.00 0.00 C ATOM 74 O ALA A 6 12.168 23.509 -13.632 1.00 0.00 O ATOM 75 CB ALA A 6 11.142 24.759 -10.789 1.00 0.00 C ATOM 0 H ALA A 6 10.778 22.298 -11.381 1.00 0.00 H new ATOM 0 HA ALA A 6 9.630 24.880 -12.325 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.436 25.804 -10.886 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.419 24.659 -9.979 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.021 24.154 -10.567 1.00 0.00 H new ATOM 81 N LYS A 7 11.574 25.650 -13.764 1.00 0.00 N ATOM 82 CA LYS A 7 12.506 25.941 -14.896 1.00 0.00 C ATOM 83 C LYS A 7 13.946 26.062 -14.362 1.00 0.00 C ATOM 84 O LYS A 7 14.444 27.148 -14.134 1.00 0.00 O ATOM 85 CB LYS A 7 12.042 27.255 -15.569 1.00 0.00 C ATOM 86 CG LYS A 7 12.919 27.571 -16.817 1.00 0.00 C ATOM 87 CD LYS A 7 13.390 29.047 -16.783 1.00 0.00 C ATOM 88 CE LYS A 7 12.230 29.989 -17.168 1.00 0.00 C ATOM 89 NZ LYS A 7 11.848 29.778 -18.593 1.00 0.00 N ATOM 0 H LYS A 7 11.022 26.447 -13.448 1.00 0.00 H new ATOM 0 HA LYS A 7 12.493 25.136 -15.631 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.996 27.169 -15.865 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.105 28.077 -14.856 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.783 26.907 -16.841 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.349 27.385 -17.727 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.755 29.297 -15.787 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.224 29.186 -17.471 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.372 29.804 -16.522 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.527 31.026 -17.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.389 30.636 -18.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.699 29.574 -19.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.188 28.977 -18.661 1.00 0.00 H new ATOM 103 N CYS A 8 14.574 24.927 -14.177 1.00 0.00 N ATOM 104 CA CYS A 8 15.978 24.913 -13.661 1.00 0.00 C ATOM 105 C CYS A 8 16.961 25.208 -14.809 1.00 0.00 C ATOM 106 O CYS A 8 16.574 25.795 -15.801 1.00 0.00 O ATOM 107 CB CYS A 8 16.248 23.535 -13.051 1.00 0.00 C ATOM 108 SG CYS A 8 16.754 22.152 -14.097 1.00 0.00 S ATOM 0 H CYS A 8 14.174 24.007 -14.362 1.00 0.00 H new ATOM 0 HA CYS A 8 16.114 25.682 -12.900 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.021 23.665 -12.293 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.340 23.230 -12.531 1.00 0.00 H new ATOM 113 N SER A 9 18.200 24.807 -14.650 1.00 0.00 N ATOM 114 CA SER A 9 19.235 25.040 -15.710 1.00 0.00 C ATOM 115 C SER A 9 20.396 24.064 -15.485 1.00 0.00 C ATOM 116 O SER A 9 20.640 23.639 -14.372 1.00 0.00 O ATOM 117 CB SER A 9 19.798 26.499 -15.655 1.00 0.00 C ATOM 118 OG SER A 9 18.894 27.273 -14.877 1.00 0.00 O ATOM 0 H SER A 9 18.543 24.322 -13.821 1.00 0.00 H new ATOM 0 HA SER A 9 18.768 24.886 -16.683 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.793 26.510 -15.211 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.892 26.913 -16.659 1.00 0.00 H new ATOM 0 HG SER A 9 18.910 28.203 -15.186 1.00 0.00 H new ATOM 124 N ARG A 10 21.079 23.740 -16.553 1.00 0.00 N ATOM 125 CA ARG A 10 22.240 22.797 -16.474 1.00 0.00 C ATOM 126 C ARG A 10 23.297 23.310 -15.488 1.00 0.00 C ATOM 127 O ARG A 10 23.903 22.543 -14.767 1.00 0.00 O ATOM 128 CB ARG A 10 22.883 22.655 -17.869 1.00 0.00 C ATOM 129 CG ARG A 10 22.010 21.751 -18.753 1.00 0.00 C ATOM 130 CD ARG A 10 22.640 21.599 -20.146 1.00 0.00 C ATOM 131 NE ARG A 10 23.769 20.621 -20.048 1.00 0.00 N ATOM 132 CZ ARG A 10 24.252 20.020 -21.107 1.00 0.00 C ATOM 133 NH1 ARG A 10 23.757 20.260 -22.294 1.00 0.00 N ATOM 134 NH2 ARG A 10 25.235 19.180 -20.940 1.00 0.00 N ATOM 0 H ARG A 10 20.880 24.092 -17.489 1.00 0.00 H new ATOM 0 HA ARG A 10 21.874 21.831 -16.126 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.992 23.636 -18.331 1.00 0.00 H new ATOM 0 HB3 ARG A 10 23.884 22.233 -17.777 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.900 20.772 -18.287 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.010 22.175 -18.843 1.00 0.00 H new ATOM 0 HD2 ARG A 10 21.897 21.250 -20.863 1.00 0.00 H new ATOM 0 HD3 ARG A 10 23.002 22.562 -20.506 1.00 0.00 H new ATOM 0 HE ARG A 10 24.172 20.417 -19.134 1.00 0.00 H new ATOM 0 HH11 ARG A 10 22.987 20.921 -22.402 1.00 0.00 H new ATOM 0 HH12 ARG A 10 24.141 19.786 -23.112 1.00 0.00 H new ATOM 0 HH21 ARG A 10 25.605 19.007 -20.005 1.00 0.00 H new ATOM 0 HH22 ARG A 10 25.634 18.695 -21.744 1.00 0.00 H new ATOM 148 N LEU A 11 23.469 24.607 -15.505 1.00 0.00 N ATOM 149 CA LEU A 11 24.463 25.284 -14.612 1.00 0.00 C ATOM 150 C LEU A 11 23.810 25.829 -13.338 1.00 0.00 C ATOM 151 O LEU A 11 24.385 26.663 -12.665 1.00 0.00 O ATOM 152 CB LEU A 11 25.129 26.424 -15.429 1.00 0.00 C ATOM 153 CG LEU A 11 26.589 26.662 -14.947 1.00 0.00 C ATOM 154 CD1 LEU A 11 27.530 25.605 -15.571 1.00 0.00 C ATOM 155 CD2 LEU A 11 27.047 28.065 -15.395 1.00 0.00 C ATOM 0 H LEU A 11 22.951 25.241 -16.114 1.00 0.00 H new ATOM 0 HA LEU A 11 25.211 24.562 -14.283 1.00 0.00 H new ATOM 0 HB2 LEU A 11 25.127 26.168 -16.489 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.551 27.342 -15.322 1.00 0.00 H new ATOM 0 HG LEU A 11 26.625 26.583 -13.860 1.00 0.00 H new ATOM 0 HD11 LEU A 11 28.550 25.779 -15.229 1.00 0.00 H new ATOM 0 HD12 LEU A 11 27.210 24.608 -15.267 1.00 0.00 H new ATOM 0 HD13 LEU A 11 27.494 25.682 -16.658 1.00 0.00 H new ATOM 0 HD21 LEU A 11 28.070 28.238 -15.060 1.00 0.00 H new ATOM 0 HD22 LEU A 11 27.005 28.132 -16.482 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.390 28.818 -14.960 1.00 0.00 H new ATOM 167 N MET A 12 22.633 25.340 -13.042 1.00 0.00 N ATOM 168 CA MET A 12 21.902 25.796 -11.830 1.00 0.00 C ATOM 169 C MET A 12 20.986 24.687 -11.320 1.00 0.00 C ATOM 170 O MET A 12 19.877 24.504 -11.786 1.00 0.00 O ATOM 171 CB MET A 12 21.041 27.045 -12.151 1.00 0.00 C ATOM 172 CG MET A 12 21.895 28.323 -12.230 1.00 0.00 C ATOM 173 SD MET A 12 21.107 29.862 -11.694 1.00 0.00 S ATOM 174 CE MET A 12 20.116 30.179 -13.175 1.00 0.00 C ATOM 0 H MET A 12 22.145 24.637 -13.597 1.00 0.00 H new ATOM 0 HA MET A 12 22.638 26.049 -11.067 1.00 0.00 H new ATOM 0 HB2 MET A 12 20.522 26.895 -13.098 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.276 27.166 -11.384 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.791 28.172 -11.627 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.223 28.450 -13.262 1.00 0.00 H new ATOM 0 HE1 MET A 12 19.547 31.099 -13.042 1.00 0.00 H new ATOM 0 HE2 MET A 12 20.774 30.281 -14.038 1.00 0.00 H new ATOM 0 HE3 MET A 12 19.429 29.348 -13.338 1.00 0.00 H new ATOM 184 N TYR A 13 21.521 23.973 -10.367 1.00 0.00 N ATOM 185 CA TYR A 13 20.779 22.845 -9.717 1.00 0.00 C ATOM 186 C TYR A 13 20.017 23.495 -8.542 1.00 0.00 C ATOM 187 O TYR A 13 20.070 23.073 -7.403 1.00 0.00 O ATOM 188 CB TYR A 13 21.805 21.801 -9.235 1.00 0.00 C ATOM 189 CG TYR A 13 22.476 21.185 -10.473 1.00 0.00 C ATOM 190 CD1 TYR A 13 23.593 21.778 -11.031 1.00 0.00 C ATOM 191 CD2 TYR A 13 21.971 20.035 -11.050 1.00 0.00 C ATOM 192 CE1 TYR A 13 24.193 21.233 -12.145 1.00 0.00 C ATOM 193 CE2 TYR A 13 22.571 19.490 -12.166 1.00 0.00 C ATOM 194 CZ TYR A 13 23.686 20.084 -12.721 1.00 0.00 C ATOM 195 OH TYR A 13 24.281 19.536 -13.839 1.00 0.00 O ATOM 0 H TYR A 13 22.461 24.125 -10.001 1.00 0.00 H new ATOM 0 HA TYR A 13 20.086 22.330 -10.382 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.550 22.268 -8.591 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.313 21.028 -8.644 1.00 0.00 H new ATOM 0 HD1 TYR A 13 23.999 22.676 -10.590 1.00 0.00 H new ATOM 0 HD2 TYR A 13 21.100 19.560 -10.624 1.00 0.00 H new ATOM 0 HE1 TYR A 13 25.065 21.707 -12.571 1.00 0.00 H new ATOM 0 HE2 TYR A 13 22.165 18.592 -12.608 1.00 0.00 H new ATOM 0 HH TYR A 13 24.387 20.227 -14.525 1.00 0.00 H new ATOM 205 N ASP A 14 19.322 24.535 -8.924 1.00 0.00 N ATOM 206 CA ASP A 14 18.481 25.388 -8.032 1.00 0.00 C ATOM 207 C ASP A 14 17.428 24.605 -7.257 1.00 0.00 C ATOM 208 O ASP A 14 16.947 25.057 -6.236 1.00 0.00 O ATOM 209 CB ASP A 14 17.796 26.457 -8.907 1.00 0.00 C ATOM 210 CG ASP A 14 17.363 25.851 -10.261 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.583 24.913 -10.215 1.00 0.00 O ATOM 212 OD2 ASP A 14 17.836 26.360 -11.265 1.00 0.00 O ATOM 0 H ASP A 14 19.306 24.847 -9.895 1.00 0.00 H new ATOM 0 HA ASP A 14 19.134 25.835 -7.283 1.00 0.00 H new ATOM 0 HB2 ASP A 14 16.926 26.859 -8.387 1.00 0.00 H new ATOM 0 HB3 ASP A 14 18.479 27.289 -9.076 1.00 0.00 H new ATOM 217 N CYS A 15 17.103 23.451 -7.775 1.00 0.00 N ATOM 218 CA CYS A 15 16.085 22.598 -7.107 1.00 0.00 C ATOM 219 C CYS A 15 16.536 22.239 -5.684 1.00 0.00 C ATOM 220 O CYS A 15 17.715 22.052 -5.446 1.00 0.00 O ATOM 221 CB CYS A 15 15.894 21.349 -7.949 1.00 0.00 C ATOM 222 SG CYS A 15 16.082 21.531 -9.738 1.00 0.00 S ATOM 0 H CYS A 15 17.500 23.064 -8.632 1.00 0.00 H new ATOM 0 HA CYS A 15 15.139 23.133 -7.022 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.606 20.598 -7.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.897 20.956 -7.751 1.00 0.00 H new ATOM 227 N CYS A 16 15.584 22.149 -4.786 1.00 0.00 N ATOM 228 CA CYS A 16 15.905 21.810 -3.360 1.00 0.00 C ATOM 229 C CYS A 16 16.746 20.546 -3.211 1.00 0.00 C ATOM 230 O CYS A 16 17.641 20.490 -2.389 1.00 0.00 O ATOM 231 CB CYS A 16 14.593 21.635 -2.586 1.00 0.00 C ATOM 232 SG CYS A 16 13.912 23.100 -1.772 1.00 0.00 S ATOM 0 H CYS A 16 14.593 22.296 -4.979 1.00 0.00 H new ATOM 0 HA CYS A 16 16.499 22.632 -2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.842 21.252 -3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.748 20.868 -1.827 1.00 0.00 H new ATOM 237 N THR A 17 16.417 19.578 -4.024 1.00 0.00 N ATOM 238 CA THR A 17 17.155 18.273 -3.987 1.00 0.00 C ATOM 239 C THR A 17 17.934 17.963 -5.280 1.00 0.00 C ATOM 240 O THR A 17 17.969 16.835 -5.734 1.00 0.00 O ATOM 241 CB THR A 17 16.081 17.181 -3.653 1.00 0.00 C ATOM 242 OG1 THR A 17 16.784 15.949 -3.561 1.00 0.00 O ATOM 243 CG2 THR A 17 15.053 16.984 -4.789 1.00 0.00 C ATOM 0 H THR A 17 15.668 19.631 -4.715 1.00 0.00 H new ATOM 0 HA THR A 17 17.938 18.305 -3.229 1.00 0.00 H new ATOM 0 HB THR A 17 15.555 17.486 -2.748 1.00 0.00 H new ATOM 0 HG1 THR A 17 17.326 15.821 -4.367 1.00 0.00 H new ATOM 0 HG21 THR A 17 14.335 16.216 -4.501 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.528 17.922 -4.971 1.00 0.00 H new ATOM 0 HG23 THR A 17 15.570 16.675 -5.698 1.00 0.00 H new ATOM 251 N GLY A 18 18.544 18.989 -5.826 1.00 0.00 N ATOM 252 CA GLY A 18 19.347 18.854 -7.091 1.00 0.00 C ATOM 253 C GLY A 18 18.621 17.975 -8.121 1.00 0.00 C ATOM 254 O GLY A 18 19.199 17.130 -8.777 1.00 0.00 O ATOM 0 H GLY A 18 18.520 19.934 -5.443 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.529 19.841 -7.516 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.321 18.421 -6.862 1.00 0.00 H new ATOM 258 N SER A 19 17.348 18.244 -8.200 1.00 0.00 N ATOM 259 CA SER A 19 16.402 17.537 -9.114 1.00 0.00 C ATOM 260 C SER A 19 16.490 18.033 -10.560 1.00 0.00 C ATOM 261 O SER A 19 15.959 17.406 -11.456 1.00 0.00 O ATOM 262 CB SER A 19 15.002 17.768 -8.548 1.00 0.00 C ATOM 263 OG SER A 19 14.497 16.481 -8.224 1.00 0.00 O ATOM 0 H SER A 19 16.900 18.966 -7.636 1.00 0.00 H new ATOM 0 HA SER A 19 16.654 16.477 -9.157 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.038 18.407 -7.666 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.363 18.266 -9.277 1.00 0.00 H new ATOM 0 HG SER A 19 14.008 16.525 -7.376 1.00 0.00 H new ATOM 269 N CYS A 20 17.158 19.144 -10.728 1.00 0.00 N ATOM 270 CA CYS A 20 17.335 19.763 -12.077 1.00 0.00 C ATOM 271 C CYS A 20 17.722 18.764 -13.170 1.00 0.00 C ATOM 272 O CYS A 20 18.662 18.006 -13.028 1.00 0.00 O ATOM 273 CB CYS A 20 18.411 20.855 -11.999 1.00 0.00 C ATOM 274 SG CYS A 20 18.657 21.816 -13.511 1.00 0.00 S ATOM 0 H CYS A 20 17.599 19.661 -9.968 1.00 0.00 H new ATOM 0 HA CYS A 20 16.365 20.176 -12.355 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.151 21.540 -11.192 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.358 20.389 -11.728 1.00 0.00 H new ATOM 279 N ARG A 21 16.955 18.816 -14.229 1.00 0.00 N ATOM 280 CA ARG A 21 17.170 17.923 -15.402 1.00 0.00 C ATOM 281 C ARG A 21 17.462 18.815 -16.609 1.00 0.00 C ATOM 282 O ARG A 21 16.659 18.969 -17.512 1.00 0.00 O ATOM 283 CB ARG A 21 15.900 17.067 -15.654 1.00 0.00 C ATOM 284 CG ARG A 21 15.693 16.051 -14.492 1.00 0.00 C ATOM 285 CD ARG A 21 14.195 15.927 -14.149 1.00 0.00 C ATOM 286 NE ARG A 21 13.445 15.679 -15.423 1.00 0.00 N ATOM 287 CZ ARG A 21 12.348 16.322 -15.743 1.00 0.00 C ATOM 288 NH1 ARG A 21 11.831 17.227 -14.954 1.00 0.00 N ATOM 289 NH2 ARG A 21 11.788 16.024 -16.882 1.00 0.00 N ATOM 0 H ARG A 21 16.169 19.458 -14.329 1.00 0.00 H new ATOM 0 HA ARG A 21 18.002 17.242 -15.225 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.028 17.715 -15.739 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.995 16.534 -16.600 1.00 0.00 H new ATOM 0 HG2 ARG A 21 16.089 15.077 -14.777 1.00 0.00 H new ATOM 0 HG3 ARG A 21 16.249 16.376 -13.612 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.032 15.110 -13.446 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.838 16.838 -13.668 1.00 0.00 H new ATOM 0 HE ARG A 21 13.805 14.978 -16.071 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.282 17.447 -14.066 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.977 17.713 -15.226 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.205 15.315 -17.485 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.933 16.500 -17.170 1.00 0.00 H new ATOM 303 N SER A 22 18.635 19.391 -16.539 1.00 0.00 N ATOM 304 CA SER A 22 19.160 20.304 -17.604 1.00 0.00 C ATOM 305 C SER A 22 18.161 21.392 -18.007 1.00 0.00 C ATOM 306 O SER A 22 18.163 21.865 -19.128 1.00 0.00 O ATOM 307 CB SER A 22 19.540 19.443 -18.837 1.00 0.00 C ATOM 308 OG SER A 22 20.532 18.552 -18.346 1.00 0.00 O ATOM 0 H SER A 22 19.276 19.261 -15.756 1.00 0.00 H new ATOM 0 HA SER A 22 20.030 20.825 -17.205 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.677 18.903 -19.227 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.925 20.059 -19.650 1.00 0.00 H new ATOM 0 HG SER A 22 20.830 17.963 -19.070 1.00 0.00 H new ATOM 314 N GLY A 23 17.340 21.751 -17.057 1.00 0.00 N ATOM 315 CA GLY A 23 16.309 22.805 -17.304 1.00 0.00 C ATOM 316 C GLY A 23 14.958 22.509 -16.646 1.00 0.00 C ATOM 317 O GLY A 23 14.152 23.409 -16.514 1.00 0.00 O ATOM 0 H GLY A 23 17.338 21.359 -16.115 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.682 23.760 -16.934 1.00 0.00 H new ATOM 0 HA3 GLY A 23 16.164 22.914 -18.379 1.00 0.00 H new ATOM 321 N LYS A 24 14.744 21.275 -16.253 1.00 0.00 N ATOM 322 CA LYS A 24 13.443 20.903 -15.599 1.00 0.00 C ATOM 323 C LYS A 24 13.700 20.237 -14.241 1.00 0.00 C ATOM 324 O LYS A 24 14.274 19.169 -14.202 1.00 0.00 O ATOM 325 CB LYS A 24 12.694 19.941 -16.556 1.00 0.00 C ATOM 326 CG LYS A 24 11.185 19.890 -16.222 1.00 0.00 C ATOM 327 CD LYS A 24 10.489 21.196 -16.691 1.00 0.00 C ATOM 328 CE LYS A 24 10.002 22.010 -15.482 1.00 0.00 C ATOM 329 NZ LYS A 24 10.284 23.455 -15.705 1.00 0.00 N ATOM 0 H LYS A 24 15.411 20.510 -16.355 1.00 0.00 H new ATOM 0 HA LYS A 24 12.838 21.791 -15.415 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.831 20.268 -17.587 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.121 18.941 -16.480 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.726 19.029 -16.709 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.047 19.760 -15.149 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.183 21.793 -17.283 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.645 20.954 -17.337 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.933 21.857 -15.335 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.501 21.668 -14.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.654 24.028 -15.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.274 23.658 -15.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.122 23.690 -16.705 1.00 0.00 H new ATOM 343 N CYS A 25 13.281 20.848 -13.155 1.00 0.00 N ATOM 344 CA CYS A 25 13.532 20.206 -11.834 1.00 0.00 C ATOM 345 C CYS A 25 12.648 18.958 -11.721 1.00 0.00 C ATOM 346 O CYS A 25 11.485 18.954 -12.065 1.00 0.00 O ATOM 347 CB CYS A 25 13.219 21.237 -10.725 1.00 0.00 C ATOM 348 SG CYS A 25 14.442 22.522 -10.374 1.00 0.00 S ATOM 0 H CYS A 25 12.789 21.741 -13.130 1.00 0.00 H new ATOM 0 HA CYS A 25 14.571 19.895 -11.729 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.284 21.732 -10.986 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.041 20.687 -9.801 1.00 0.00 H new HETATM 353 N NH2 A 26 13.183 17.870 -11.250 1.00 0.00 N TER 356 NH2 A 26