USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 170 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 2 LYS NZ :NH3+ 157:sc= 1.27 (180deg=0.834) USER MOD Single : A 4 LYS NZ :NH3+ 155:sc= -2.45! (180deg=-3.92!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -139:sc= -0.292 (180deg=-2.83!) USER MOD Single : A 13 TYR OH : rot 76:sc= 0.762 USER MOD Single : A 16 CYS SG : rot 45:sc= 0.793 USER MOD Single : A 17 THR OG1 : rot -46:sc= 1.11 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -45:sc= 0.956 USER MOD Single : A 24 LYS NZ :NH3+ -167:sc= -0.0131 (180deg=-0.223) USER MOD ----------------------------------------------------------------- ATOM 13 N LYS A 2 19.531 -2.172 4.997 1.00 0.00 N ATOM 14 CA LYS A 2 19.696 -0.818 5.635 1.00 0.00 C ATOM 15 C LYS A 2 18.400 -0.145 6.103 1.00 0.00 C ATOM 16 O LYS A 2 17.319 -0.439 5.636 1.00 0.00 O ATOM 17 CB LYS A 2 20.393 0.149 4.653 1.00 0.00 C ATOM 18 CG LYS A 2 21.899 -0.135 4.467 1.00 0.00 C ATOM 19 CD LYS A 2 22.235 -1.509 3.871 1.00 0.00 C ATOM 20 CE LYS A 2 23.766 -1.598 3.716 1.00 0.00 C ATOM 21 NZ LYS A 2 24.157 -2.931 3.178 1.00 0.00 N ATOM 0 HA LYS A 2 20.291 -1.014 6.527 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.898 0.088 3.684 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.266 1.171 5.011 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.321 0.636 3.823 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.392 -0.046 5.435 1.00 0.00 H new ATOM 0 HD2 LYS A 2 21.870 -2.305 4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.746 -1.636 2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.116 -0.812 3.047 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.246 -1.433 4.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.088 -2.861 2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.205 -3.619 3.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.451 -3.245 2.481 1.00 0.00 H new ATOM 35 N GLY A 3 18.576 0.765 7.030 1.00 0.00 N ATOM 36 CA GLY A 3 17.428 1.528 7.610 1.00 0.00 C ATOM 37 C GLY A 3 16.837 2.512 6.594 1.00 0.00 C ATOM 38 O GLY A 3 17.366 2.688 5.513 1.00 0.00 O ATOM 0 H GLY A 3 19.486 1.015 7.416 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.655 0.832 7.936 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.761 2.072 8.494 1.00 0.00 H new ATOM 42 N LYS A 4 15.752 3.137 6.977 1.00 0.00 N ATOM 43 CA LYS A 4 15.072 4.106 6.108 1.00 0.00 C ATOM 44 C LYS A 4 15.913 5.378 6.105 1.00 0.00 C ATOM 45 O LYS A 4 16.341 5.854 7.140 1.00 0.00 O ATOM 46 CB LYS A 4 13.638 4.190 6.726 1.00 0.00 C ATOM 47 CG LYS A 4 12.771 5.286 6.107 1.00 0.00 C ATOM 48 CD LYS A 4 13.159 6.695 6.606 1.00 0.00 C ATOM 49 CE LYS A 4 12.683 7.000 8.051 1.00 0.00 C ATOM 50 NZ LYS A 4 13.323 6.109 9.057 1.00 0.00 N ATOM 0 H LYS A 4 15.308 3.002 7.885 1.00 0.00 H new ATOM 0 HA LYS A 4 14.967 3.861 5.051 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.140 3.229 6.600 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.723 4.367 7.798 1.00 0.00 H new ATOM 0 HG2 LYS A 4 12.864 5.249 5.022 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.724 5.095 6.344 1.00 0.00 H new ATOM 0 HD2 LYS A 4 14.243 6.801 6.560 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.737 7.439 5.930 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.908 8.039 8.294 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.600 6.887 8.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.330 6.581 9.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.787 5.220 9.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 14.300 5.903 8.766 1.00 0.00 H new ATOM 64 N GLY A 5 16.122 5.878 4.915 1.00 0.00 N ATOM 65 CA GLY A 5 16.928 7.118 4.729 1.00 0.00 C ATOM 66 C GLY A 5 18.431 6.807 4.798 1.00 0.00 C ATOM 67 O GLY A 5 19.244 7.697 4.633 1.00 0.00 O ATOM 0 H GLY A 5 15.762 5.472 4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.690 7.571 3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.667 7.846 5.497 1.00 0.00 H new ATOM 71 N ALA A 6 18.757 5.557 5.038 1.00 0.00 N ATOM 72 CA ALA A 6 20.193 5.141 5.128 1.00 0.00 C ATOM 73 C ALA A 6 20.689 4.792 3.724 1.00 0.00 C ATOM 74 O ALA A 6 19.892 4.683 2.814 1.00 0.00 O ATOM 75 CB ALA A 6 20.300 3.920 6.048 1.00 0.00 C ATOM 0 H ALA A 6 18.084 4.803 5.176 1.00 0.00 H new ATOM 0 HA ALA A 6 20.802 5.947 5.536 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.342 3.609 6.120 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.929 4.178 7.040 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.705 3.103 5.639 1.00 0.00 H new ATOM 81 N LYS A 7 21.981 4.621 3.581 1.00 0.00 N ATOM 82 CA LYS A 7 22.566 4.279 2.243 1.00 0.00 C ATOM 83 C LYS A 7 21.784 3.136 1.580 1.00 0.00 C ATOM 84 O LYS A 7 21.322 2.233 2.252 1.00 0.00 O ATOM 85 CB LYS A 7 24.038 3.875 2.434 1.00 0.00 C ATOM 86 CG LYS A 7 24.139 2.638 3.357 1.00 0.00 C ATOM 87 CD LYS A 7 25.609 2.241 3.589 1.00 0.00 C ATOM 88 CE LYS A 7 26.299 1.830 2.272 1.00 0.00 C ATOM 89 NZ LYS A 7 27.704 1.426 2.553 1.00 0.00 N ATOM 0 H LYS A 7 22.661 4.704 4.337 1.00 0.00 H new ATOM 0 HA LYS A 7 22.502 5.149 1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.490 3.654 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.597 4.705 2.865 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.661 2.853 4.313 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.599 1.802 2.912 1.00 0.00 H new ATOM 0 HD2 LYS A 7 26.146 3.077 4.037 1.00 0.00 H new ATOM 0 HD3 LYS A 7 25.656 1.415 4.299 1.00 0.00 H new ATOM 0 HE2 LYS A 7 25.758 1.005 1.808 1.00 0.00 H new ATOM 0 HE3 LYS A 7 26.282 2.660 1.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 28.170 1.149 1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 28.217 2.225 2.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 27.709 0.622 3.212 1.00 0.00 H new ATOM 103 N CYS A 8 21.656 3.215 0.282 1.00 0.00 N ATOM 104 CA CYS A 8 20.906 2.148 -0.453 1.00 0.00 C ATOM 105 C CYS A 8 21.449 1.817 -1.851 1.00 0.00 C ATOM 106 O CYS A 8 22.486 2.317 -2.243 1.00 0.00 O ATOM 107 CB CYS A 8 19.483 2.610 -0.548 1.00 0.00 C ATOM 108 SG CYS A 8 19.104 4.117 -1.466 1.00 0.00 S ATOM 0 H CYS A 8 22.033 3.964 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 8 21.015 1.218 0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.905 1.801 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.113 2.744 0.469 1.00 0.00 H new ATOM 113 N SER A 9 20.718 0.977 -2.555 1.00 0.00 N ATOM 114 CA SER A 9 21.118 0.557 -3.935 1.00 0.00 C ATOM 115 C SER A 9 19.973 0.798 -4.930 1.00 0.00 C ATOM 116 O SER A 9 18.909 0.223 -4.805 1.00 0.00 O ATOM 117 CB SER A 9 21.477 -0.930 -3.908 1.00 0.00 C ATOM 118 OG SER A 9 22.558 -1.015 -2.989 1.00 0.00 O ATOM 0 H SER A 9 19.848 0.561 -2.222 1.00 0.00 H new ATOM 0 HA SER A 9 21.976 1.147 -4.257 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.632 -1.537 -3.585 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.766 -1.287 -4.896 1.00 0.00 H new ATOM 0 HG SER A 9 22.850 -1.947 -2.912 1.00 0.00 H new ATOM 124 N ARG A 10 20.230 1.647 -5.893 1.00 0.00 N ATOM 125 CA ARG A 10 19.204 1.975 -6.937 1.00 0.00 C ATOM 126 C ARG A 10 18.999 0.802 -7.910 1.00 0.00 C ATOM 127 O ARG A 10 18.119 0.851 -8.748 1.00 0.00 O ATOM 128 CB ARG A 10 19.665 3.215 -7.731 1.00 0.00 C ATOM 129 CG ARG A 10 19.815 4.462 -6.827 1.00 0.00 C ATOM 130 CD ARG A 10 18.462 4.870 -6.191 1.00 0.00 C ATOM 131 NE ARG A 10 17.449 5.149 -7.260 1.00 0.00 N ATOM 132 CZ ARG A 10 17.526 6.194 -8.048 1.00 0.00 C ATOM 133 NH1 ARG A 10 18.506 7.048 -7.934 1.00 0.00 N ATOM 134 NH2 ARG A 10 16.594 6.350 -8.947 1.00 0.00 N ATOM 0 H ARG A 10 21.119 2.135 -6.004 1.00 0.00 H new ATOM 0 HA ARG A 10 18.257 2.173 -6.434 1.00 0.00 H new ATOM 0 HB2 ARG A 10 20.618 3.002 -8.215 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.946 3.426 -8.523 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.541 4.257 -6.040 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.207 5.293 -7.414 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.103 4.073 -5.540 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.597 5.754 -5.568 1.00 0.00 H new ATOM 0 HE ARG A 10 16.670 4.501 -7.379 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.225 6.907 -7.225 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.553 7.856 -8.554 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.837 5.670 -9.020 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.622 7.152 -9.577 1.00 0.00 H new ATOM 148 N LEU A 11 19.817 -0.212 -7.767 1.00 0.00 N ATOM 149 CA LEU A 11 19.732 -1.418 -8.646 1.00 0.00 C ATOM 150 C LEU A 11 19.692 -2.751 -7.884 1.00 0.00 C ATOM 151 O LEU A 11 19.902 -3.796 -8.471 1.00 0.00 O ATOM 152 CB LEU A 11 20.946 -1.349 -9.628 1.00 0.00 C ATOM 153 CG LEU A 11 22.337 -1.167 -8.925 1.00 0.00 C ATOM 154 CD1 LEU A 11 22.699 -2.331 -7.973 1.00 0.00 C ATOM 155 CD2 LEU A 11 23.430 -1.048 -10.008 1.00 0.00 C ATOM 0 H LEU A 11 20.554 -0.254 -7.064 1.00 0.00 H new ATOM 0 HA LEU A 11 18.783 -1.398 -9.182 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.969 -2.262 -10.223 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.791 -0.522 -10.321 1.00 0.00 H new ATOM 0 HG LEU A 11 22.273 -0.265 -8.316 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.672 -2.142 -7.520 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.944 -2.409 -7.191 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.736 -3.264 -8.536 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.402 -0.921 -9.531 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.439 -1.952 -10.616 1.00 0.00 H new ATOM 0 HD23 LEU A 11 23.222 -0.186 -10.642 1.00 0.00 H new ATOM 167 N MET A 12 19.423 -2.683 -6.603 1.00 0.00 N ATOM 168 CA MET A 12 19.359 -3.933 -5.776 1.00 0.00 C ATOM 169 C MET A 12 18.310 -3.717 -4.689 1.00 0.00 C ATOM 170 O MET A 12 17.667 -4.654 -4.257 1.00 0.00 O ATOM 171 CB MET A 12 20.746 -4.216 -5.142 1.00 0.00 C ATOM 172 CG MET A 12 20.728 -5.595 -4.444 1.00 0.00 C ATOM 173 SD MET A 12 22.253 -6.148 -3.636 1.00 0.00 S ATOM 174 CE MET A 12 21.614 -6.493 -1.976 1.00 0.00 C ATOM 0 H MET A 12 19.245 -1.818 -6.093 1.00 0.00 H new ATOM 0 HA MET A 12 19.089 -4.790 -6.393 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.519 -4.197 -5.911 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.993 -3.436 -4.422 1.00 0.00 H new ATOM 0 HG2 MET A 12 19.937 -5.582 -3.694 1.00 0.00 H new ATOM 0 HG3 MET A 12 20.451 -6.343 -5.186 1.00 0.00 H new ATOM 0 HE1 MET A 12 22.328 -6.142 -1.231 1.00 0.00 H new ATOM 0 HE2 MET A 12 20.663 -5.978 -1.838 1.00 0.00 H new ATOM 0 HE3 MET A 12 21.466 -7.567 -1.859 1.00 0.00 H new ATOM 184 N TYR A 13 18.180 -2.476 -4.287 1.00 0.00 N ATOM 185 CA TYR A 13 17.197 -2.079 -3.232 1.00 0.00 C ATOM 186 C TYR A 13 17.430 -2.934 -1.983 1.00 0.00 C ATOM 187 O TYR A 13 16.564 -3.632 -1.490 1.00 0.00 O ATOM 188 CB TYR A 13 15.787 -2.284 -3.814 1.00 0.00 C ATOM 189 CG TYR A 13 15.655 -1.483 -5.123 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.856 -0.120 -5.134 1.00 0.00 C ATOM 191 CD2 TYR A 13 15.339 -2.117 -6.310 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.745 0.603 -6.301 1.00 0.00 C ATOM 193 CE2 TYR A 13 15.228 -1.395 -7.480 1.00 0.00 C ATOM 194 CZ TYR A 13 15.430 -0.031 -7.483 1.00 0.00 C ATOM 195 OH TYR A 13 15.318 0.691 -8.653 1.00 0.00 O ATOM 0 H TYR A 13 18.730 -1.701 -4.657 1.00 0.00 H new ATOM 0 HA TYR A 13 17.313 -1.035 -2.940 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.609 -3.343 -4.003 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.034 -1.957 -3.097 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.104 0.389 -4.214 1.00 0.00 H new ATOM 0 HD2 TYR A 13 15.178 -3.185 -6.321 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.905 1.671 -6.290 1.00 0.00 H new ATOM 0 HE2 TYR A 13 14.981 -1.902 -8.401 1.00 0.00 H new ATOM 0 HH TYR A 13 16.212 0.927 -8.979 1.00 0.00 H new ATOM 205 N ASP A 14 18.646 -2.820 -1.525 1.00 0.00 N ATOM 206 CA ASP A 14 19.125 -3.556 -0.315 1.00 0.00 C ATOM 207 C ASP A 14 18.522 -2.962 0.975 1.00 0.00 C ATOM 208 O ASP A 14 18.904 -3.311 2.075 1.00 0.00 O ATOM 209 CB ASP A 14 20.659 -3.457 -0.309 1.00 0.00 C ATOM 210 CG ASP A 14 21.265 -4.271 0.854 1.00 0.00 C ATOM 211 OD1 ASP A 14 20.905 -5.431 0.977 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.062 -3.684 1.563 1.00 0.00 O ATOM 0 H ASP A 14 19.355 -2.225 -1.955 1.00 0.00 H new ATOM 0 HA ASP A 14 18.808 -4.598 -0.349 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.054 -3.823 -1.257 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.959 -2.413 -0.221 1.00 0.00 H new ATOM 217 N CYS A 15 17.586 -2.074 0.787 1.00 0.00 N ATOM 218 CA CYS A 15 16.902 -1.403 1.923 1.00 0.00 C ATOM 219 C CYS A 15 15.854 -2.227 2.659 1.00 0.00 C ATOM 220 O CYS A 15 14.955 -2.788 2.060 1.00 0.00 O ATOM 221 CB CYS A 15 16.250 -0.163 1.399 1.00 0.00 C ATOM 222 SG CYS A 15 17.369 1.101 0.772 1.00 0.00 S ATOM 0 H CYS A 15 17.259 -1.779 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 15 17.680 -1.211 2.663 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.565 -0.445 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.648 0.274 2.196 1.00 0.00 H new ATOM 227 N CYS A 16 16.025 -2.256 3.956 1.00 0.00 N ATOM 228 CA CYS A 16 15.094 -3.003 4.842 1.00 0.00 C ATOM 229 C CYS A 16 13.664 -2.490 4.600 1.00 0.00 C ATOM 230 O CYS A 16 12.718 -3.252 4.554 1.00 0.00 O ATOM 231 CB CYS A 16 15.452 -2.755 6.303 1.00 0.00 C ATOM 232 SG CYS A 16 17.087 -3.202 6.935 1.00 0.00 S ATOM 0 H CYS A 16 16.786 -1.783 4.443 1.00 0.00 H new ATOM 0 HA CYS A 16 15.167 -4.068 4.623 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.314 -1.690 6.492 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.717 -3.284 6.909 1.00 0.00 H new ATOM 0 HG CYS A 16 17.999 -2.803 6.099 1.00 0.00 H new ATOM 237 N THR A 17 13.587 -1.189 4.454 1.00 0.00 N ATOM 238 CA THR A 17 12.283 -0.496 4.215 1.00 0.00 C ATOM 239 C THR A 17 11.763 -0.544 2.766 1.00 0.00 C ATOM 240 O THR A 17 11.043 0.326 2.312 1.00 0.00 O ATOM 241 CB THR A 17 12.462 0.973 4.714 1.00 0.00 C ATOM 242 OG1 THR A 17 11.205 1.622 4.561 1.00 0.00 O ATOM 243 CG2 THR A 17 13.432 1.762 3.816 1.00 0.00 C ATOM 0 H THR A 17 14.393 -0.565 4.492 1.00 0.00 H new ATOM 0 HA THR A 17 11.508 -1.029 4.766 1.00 0.00 H new ATOM 0 HB THR A 17 12.835 0.945 5.738 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.838 1.420 3.675 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.532 2.779 4.194 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.408 1.276 3.820 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.044 1.790 2.798 1.00 0.00 H new ATOM 251 N GLY A 18 12.154 -1.579 2.080 1.00 0.00 N ATOM 252 CA GLY A 18 11.712 -1.765 0.660 1.00 0.00 C ATOM 253 C GLY A 18 12.549 -1.273 -0.533 1.00 0.00 C ATOM 254 O GLY A 18 12.938 -2.098 -1.339 1.00 0.00 O ATOM 0 H GLY A 18 12.765 -2.312 2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.562 -2.835 0.517 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.734 -1.292 0.572 1.00 0.00 H new ATOM 258 N SER A 19 12.815 0.010 -0.643 1.00 0.00 N ATOM 259 CA SER A 19 13.619 0.491 -1.824 1.00 0.00 C ATOM 260 C SER A 19 14.643 1.590 -1.540 1.00 0.00 C ATOM 261 O SER A 19 14.811 2.012 -0.413 1.00 0.00 O ATOM 262 CB SER A 19 12.620 0.972 -2.901 1.00 0.00 C ATOM 263 OG SER A 19 11.899 2.024 -2.273 1.00 0.00 O ATOM 0 H SER A 19 12.520 0.732 0.014 1.00 0.00 H new ATOM 0 HA SER A 19 14.225 -0.355 -2.148 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.137 1.323 -3.794 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.955 0.167 -3.214 1.00 0.00 H new ATOM 0 HG SER A 19 11.239 2.387 -2.899 1.00 0.00 H new ATOM 269 N CYS A 20 15.281 2.004 -2.613 1.00 0.00 N ATOM 270 CA CYS A 20 16.323 3.056 -2.589 1.00 0.00 C ATOM 271 C CYS A 20 15.736 4.276 -3.296 1.00 0.00 C ATOM 272 O CYS A 20 14.851 4.148 -4.122 1.00 0.00 O ATOM 273 CB CYS A 20 17.542 2.489 -3.321 1.00 0.00 C ATOM 274 SG CYS A 20 19.072 3.449 -3.365 1.00 0.00 S ATOM 0 H CYS A 20 15.103 1.628 -3.544 1.00 0.00 H new ATOM 0 HA CYS A 20 16.629 3.352 -1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.774 1.523 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.245 2.298 -4.352 1.00 0.00 H new ATOM 279 N ARG A 21 16.249 5.423 -2.949 1.00 0.00 N ATOM 280 CA ARG A 21 15.770 6.690 -3.554 1.00 0.00 C ATOM 281 C ARG A 21 16.898 7.715 -3.582 1.00 0.00 C ATOM 282 O ARG A 21 17.186 8.414 -2.629 1.00 0.00 O ATOM 283 CB ARG A 21 14.532 7.217 -2.743 1.00 0.00 C ATOM 284 CG ARG A 21 14.788 7.333 -1.221 1.00 0.00 C ATOM 285 CD ARG A 21 13.560 7.948 -0.524 1.00 0.00 C ATOM 286 NE ARG A 21 13.306 9.310 -1.094 1.00 0.00 N ATOM 287 CZ ARG A 21 14.082 10.333 -0.828 1.00 0.00 C ATOM 288 NH1 ARG A 21 15.117 10.202 -0.041 1.00 0.00 N ATOM 289 NH2 ARG A 21 13.789 11.481 -1.372 1.00 0.00 N ATOM 0 H ARG A 21 16.993 5.534 -2.260 1.00 0.00 H new ATOM 0 HA ARG A 21 15.458 6.515 -4.584 1.00 0.00 H new ATOM 0 HB2 ARG A 21 14.245 8.195 -3.130 1.00 0.00 H new ATOM 0 HB3 ARG A 21 13.688 6.548 -2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.998 6.348 -0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 21 15.667 7.951 -1.038 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.687 7.311 -0.668 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.732 8.016 0.550 1.00 0.00 H new ATOM 0 HE ARG A 21 12.504 9.446 -1.709 1.00 0.00 H new ATOM 0 HH11 ARG A 21 15.330 9.295 0.375 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.712 11.006 0.157 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.977 11.563 -1.984 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.372 12.297 -1.186 1.00 0.00 H new ATOM 303 N SER A 22 17.508 7.720 -4.737 1.00 0.00 N ATOM 304 CA SER A 22 18.655 8.634 -5.063 1.00 0.00 C ATOM 305 C SER A 22 19.919 8.318 -4.240 1.00 0.00 C ATOM 306 O SER A 22 20.906 9.023 -4.336 1.00 0.00 O ATOM 307 CB SER A 22 18.193 10.109 -4.821 1.00 0.00 C ATOM 308 OG SER A 22 19.289 10.919 -5.225 1.00 0.00 O ATOM 0 H SER A 22 17.249 7.101 -5.505 1.00 0.00 H new ATOM 0 HA SER A 22 18.930 8.485 -6.107 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.299 10.341 -5.400 1.00 0.00 H new ATOM 0 HB3 SER A 22 17.946 10.276 -3.773 1.00 0.00 H new ATOM 0 HG SER A 22 20.121 10.549 -4.862 1.00 0.00 H new ATOM 314 N GLY A 23 19.857 7.269 -3.459 1.00 0.00 N ATOM 315 CA GLY A 23 21.029 6.868 -2.616 1.00 0.00 C ATOM 316 C GLY A 23 20.658 6.657 -1.146 1.00 0.00 C ATOM 317 O GLY A 23 21.488 6.209 -0.378 1.00 0.00 O ATOM 0 H GLY A 23 19.039 6.667 -3.367 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.459 5.948 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.800 7.636 -2.685 1.00 0.00 H new ATOM 321 N LYS A 24 19.436 6.976 -0.795 1.00 0.00 N ATOM 322 CA LYS A 24 18.973 6.805 0.624 1.00 0.00 C ATOM 323 C LYS A 24 17.767 5.873 0.562 1.00 0.00 C ATOM 324 O LYS A 24 17.115 5.842 -0.458 1.00 0.00 O ATOM 325 CB LYS A 24 18.569 8.170 1.200 1.00 0.00 C ATOM 326 CG LYS A 24 19.790 9.118 1.165 1.00 0.00 C ATOM 327 CD LYS A 24 19.445 10.504 1.765 1.00 0.00 C ATOM 328 CE LYS A 24 18.299 11.187 0.986 1.00 0.00 C ATOM 329 NZ LYS A 24 18.663 11.338 -0.452 1.00 0.00 N ATOM 0 H LYS A 24 18.733 7.350 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 24 19.754 6.394 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.748 8.594 0.622 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.212 8.055 2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.614 8.673 1.722 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.129 9.239 0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.158 10.388 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.330 11.141 1.746 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.387 10.596 1.076 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.089 12.165 1.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.993 11.985 -0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.626 11.725 -0.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.625 10.410 -0.919 1.00 0.00 H new ATOM 343 N CYS A 25 17.461 5.140 1.601 1.00 0.00 N ATOM 344 CA CYS A 25 16.284 4.233 1.502 1.00 0.00 C ATOM 345 C CYS A 25 14.897 4.868 1.593 1.00 0.00 C ATOM 346 O CYS A 25 14.632 5.755 2.380 1.00 0.00 O ATOM 347 CB CYS A 25 16.421 3.187 2.575 1.00 0.00 C ATOM 348 SG CYS A 25 17.849 2.088 2.466 1.00 0.00 S ATOM 0 H CYS A 25 17.961 5.130 2.490 1.00 0.00 H new ATOM 0 HA CYS A 25 16.316 3.835 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.455 3.693 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.520 2.574 2.568 1.00 0.00 H new