USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 172 hydrogens (23 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 NoAdj-H: A 2 HYP H : A 2 HYP N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 3 HYP H : A 3 HYP N : A 2 HYP C :(H bumps) USER MOD NoAdj-H: A 14 HYP H : A 14 HYP N : A 13 TYR C :(H bumps) USER MOD Single : A 1 HIS : no HE2:sc= 0.299 K(o=0.3,f=-1.1) USER MOD Single : A 1 HIS N :NH3+ -106:sc= 0.0023 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0.199 USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.00139 X(o=0.0014,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.650 9.947 -2.248 1.00 0.00 N ATOM 2 CA HIS A 1 -3.741 8.552 -2.738 1.00 0.00 C ATOM 3 C HIS A 1 -5.060 7.832 -2.361 1.00 0.00 C ATOM 4 O HIS A 1 -5.660 8.125 -1.320 1.00 0.00 O ATOM 5 CB HIS A 1 -2.460 7.728 -2.441 1.00 0.00 C ATOM 6 CG HIS A 1 -1.964 7.514 -1.008 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.460 6.553 -0.140 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.755 8.035 -0.503 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.487 6.571 0.823 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.438 7.443 0.707 1.00 0.00 N ATOM 0 H1 HIS A 1 -3.780 10.604 -3.044 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.390 10.114 -1.537 1.00 0.00 H new ATOM 0 H3 HIS A 1 -2.716 10.104 -1.818 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.791 8.629 -3.824 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.610 6.740 -2.876 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.645 8.198 -2.992 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -3.309 5.992 -0.202 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.159 8.791 -0.993 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.547 5.902 1.669 1.00 0.00 H new HETATM 21 N HYP A 2 -5.505 6.834 -3.181 1.00 0.00 N HETATM 22 CA HYP A 2 -6.513 5.802 -2.798 1.00 0.00 C HETATM 23 C HYP A 2 -6.195 5.009 -1.481 1.00 0.00 C HETATM 24 O HYP A 2 -5.197 5.328 -0.823 1.00 0.00 O HETATM 25 CB HYP A 2 -6.454 4.891 -4.055 1.00 0.00 C HETATM 26 CG HYP A 2 -5.873 5.716 -5.188 1.00 0.00 C HETATM 27 CD HYP A 2 -4.808 6.404 -4.407 1.00 0.00 C HETATM 28 OD1 HYP A 2 -6.820 6.601 -5.783 1.00 0.00 O HETATM 0 HD23 HYP A 2 -4.395 7.252 -4.952 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -3.978 5.734 -4.183 1.00 0.00 H new HETATM 0 HG HYP A 2 -5.533 5.163 -6.064 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -6.388 7.106 -6.504 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -5.837 4.013 -3.864 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -7.449 4.530 -4.314 1.00 0.00 H new HETATM 0 HA HYP A 2 -7.487 6.228 -2.557 1.00 0.00 H new HETATM 36 N HYP A 3 -6.914 3.925 -1.075 1.00 0.00 N HETATM 37 CA HYP A 3 -6.411 2.998 -0.033 1.00 0.00 C HETATM 38 C HYP A 3 -5.100 2.303 -0.447 1.00 0.00 C HETATM 39 O HYP A 3 -5.076 1.644 -1.497 1.00 0.00 O HETATM 40 CB HYP A 3 -7.529 1.965 0.127 1.00 0.00 C HETATM 41 CG HYP A 3 -8.773 2.620 -0.487 1.00 0.00 C HETATM 42 CD HYP A 3 -8.237 3.539 -1.607 1.00 0.00 C HETATM 43 OD1 HYP A 3 -9.457 3.388 0.499 1.00 0.00 O HETATM 0 HD23 HYP A 3 -8.880 4.404 -1.769 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -8.158 3.017 -2.561 1.00 0.00 H new HETATM 0 HG HYP A 3 -9.479 1.883 -0.870 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -10.249 3.804 0.098 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.281 1.034 -0.384 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -7.691 1.719 1.177 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.178 3.531 0.889 1.00 0.00 H new ATOM 51 N CYS A 4 -4.019 2.463 0.340 1.00 0.00 N ATOM 52 CA CYS A 4 -2.759 1.788 -0.031 1.00 0.00 C ATOM 53 C CYS A 4 -2.664 0.300 0.369 1.00 0.00 C ATOM 54 O CYS A 4 -1.877 -0.413 -0.264 1.00 0.00 O ATOM 55 CB CYS A 4 -1.532 2.502 0.493 1.00 0.00 C ATOM 56 SG CYS A 4 -0.234 1.820 -0.541 1.00 0.00 S ATOM 0 H CYS A 4 -3.987 3.022 1.192 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.783 1.832 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.613 3.584 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.361 2.298 1.550 1.00 0.00 H new ATOM 61 N CYS A 5 -3.431 -0.193 1.368 1.00 0.00 N ATOM 62 CA CYS A 5 -3.658 -1.623 1.498 1.00 0.00 C ATOM 63 C CYS A 5 -5.072 -1.859 0.950 1.00 0.00 C ATOM 64 O CYS A 5 -6.093 -1.652 1.618 1.00 0.00 O ATOM 65 CB CYS A 5 -3.517 -2.041 2.961 1.00 0.00 C ATOM 66 SG CYS A 5 -2.072 -1.313 3.756 1.00 0.00 S ATOM 0 H CYS A 5 -3.890 0.379 2.077 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.933 -2.222 0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.414 -1.747 3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.450 -3.127 3.019 1.00 0.00 H new ATOM 71 N LEU A 6 -5.077 -2.240 -0.325 1.00 0.00 N ATOM 72 CA LEU A 6 -6.271 -2.632 -1.036 1.00 0.00 C ATOM 73 C LEU A 6 -6.105 -4.137 -1.205 1.00 0.00 C ATOM 74 O LEU A 6 -5.079 -4.668 -1.656 1.00 0.00 O ATOM 75 CB LEU A 6 -6.276 -2.010 -2.429 1.00 0.00 C ATOM 76 CG LEU A 6 -7.608 -2.046 -3.165 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.793 -1.340 -2.473 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.463 -1.577 -4.604 1.00 0.00 C ATOM 0 H LEU A 6 -4.232 -2.283 -0.895 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.181 -2.331 -0.517 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.957 -0.971 -2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.532 -2.523 -3.038 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.879 -3.102 -3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.685 -1.434 -3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.975 -1.802 -1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.557 -0.285 -2.334 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.433 -1.616 -5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.090 -0.553 -4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.762 -2.225 -5.129 1.00 0.00 H new ATOM 90 N TYR A 7 -7.193 -4.790 -0.845 1.00 0.00 N ATOM 91 CA TYR A 7 -7.275 -6.259 -0.719 1.00 0.00 C ATOM 92 C TYR A 7 -6.352 -6.890 0.408 1.00 0.00 C ATOM 93 O TYR A 7 -5.937 -8.052 0.353 1.00 0.00 O ATOM 94 CB TYR A 7 -7.005 -6.889 -2.105 1.00 0.00 C ATOM 95 CG TYR A 7 -7.540 -6.299 -3.439 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.875 -5.923 -3.614 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.604 -5.971 -4.436 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.264 -5.224 -4.756 1.00 0.00 C ATOM 99 CE2 TYR A 7 -6.995 -5.277 -5.574 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.326 -4.908 -5.737 1.00 0.00 C ATOM 101 OH TYR A 7 -8.704 -4.186 -6.839 1.00 0.00 O ATOM 0 H TYR A 7 -8.070 -4.318 -0.624 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.284 -6.495 -0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.922 -6.947 -2.209 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.375 -7.913 -2.053 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.608 -6.175 -2.862 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.571 -6.262 -4.316 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.295 -4.927 -4.881 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.267 -5.024 -6.331 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.929 -4.052 -7.424 1.00 0.00 H new ATOM 111 N GLY A 8 -6.024 -6.049 1.395 1.00 0.00 N ATOM 112 CA GLY A 8 -4.866 -6.171 2.286 1.00 0.00 C ATOM 113 C GLY A 8 -3.458 -5.722 1.860 1.00 0.00 C ATOM 114 O GLY A 8 -2.600 -5.606 2.738 1.00 0.00 O ATOM 0 H GLY A 8 -6.587 -5.224 1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.110 -5.621 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.791 -7.223 2.561 1.00 0.00 H new ATOM 118 N LYS A 9 -3.181 -5.580 0.558 1.00 0.00 N ATOM 119 CA LYS A 9 -1.830 -5.743 0.001 1.00 0.00 C ATOM 120 C LYS A 9 -1.343 -4.426 -0.639 1.00 0.00 C ATOM 121 O LYS A 9 -2.064 -3.502 -1.029 1.00 0.00 O ATOM 122 CB LYS A 9 -1.869 -6.902 -1.050 1.00 0.00 C ATOM 123 CG LYS A 9 -2.239 -8.320 -0.540 1.00 0.00 C ATOM 124 CD LYS A 9 -2.498 -9.355 -1.654 1.00 0.00 C ATOM 125 CE LYS A 9 -1.220 -9.754 -2.453 1.00 0.00 C ATOM 126 NZ LYS A 9 -1.539 -10.779 -3.463 1.00 0.00 N ATOM 0 H LYS A 9 -3.887 -5.349 -0.141 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.126 -5.994 0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.582 -6.627 -1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.889 -6.960 -1.523 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.433 -8.685 0.097 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.130 -8.247 0.084 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.932 -10.251 -1.211 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.237 -8.952 -2.347 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.800 -8.874 -2.940 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.461 -10.133 -1.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.676 -11.032 -3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.919 -11.624 -2.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.247 -10.404 -4.126 1.00 0.00 H new ATOM 140 N CYS A 10 -0.020 -4.425 -0.676 1.00 0.00 N ATOM 141 CA CYS A 10 0.811 -3.212 -0.688 1.00 0.00 C ATOM 142 C CYS A 10 1.023 -2.642 -2.099 1.00 0.00 C ATOM 143 O CYS A 10 1.801 -3.152 -2.912 1.00 0.00 O ATOM 144 CB CYS A 10 2.076 -3.601 0.058 1.00 0.00 C ATOM 145 SG CYS A 10 3.473 -2.479 -0.246 1.00 0.00 S ATOM 0 H CYS A 10 0.528 -5.285 -0.699 1.00 0.00 H new ATOM 0 HA CYS A 10 0.330 -2.370 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.865 -3.624 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.363 -4.612 -0.232 1.00 0.00 H new ATOM 150 N ARG A 11 0.290 -1.552 -2.337 1.00 0.00 N ATOM 151 CA ARG A 11 0.193 -0.897 -3.634 1.00 0.00 C ATOM 152 C ARG A 11 1.259 0.218 -3.763 1.00 0.00 C ATOM 153 O ARG A 11 1.609 0.925 -2.810 1.00 0.00 O ATOM 154 CB ARG A 11 -1.203 -0.244 -3.726 1.00 0.00 C ATOM 155 CG ARG A 11 -2.464 -1.090 -3.439 1.00 0.00 C ATOM 156 CD ARG A 11 -3.593 -0.755 -4.398 1.00 0.00 C ATOM 157 NE ARG A 11 -3.829 -1.921 -5.245 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.263 -1.914 -6.518 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.692 -0.826 -7.150 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.271 -3.057 -7.177 1.00 0.00 N ATOM 0 H ARG A 11 -0.264 -1.093 -1.613 1.00 0.00 H new ATOM 0 HA ARG A 11 0.351 -1.630 -4.425 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.214 0.601 -3.037 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.306 0.164 -4.732 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.219 -2.149 -3.521 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.793 -0.917 -2.414 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.497 -0.496 -3.846 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.332 0.111 -5.006 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.646 -2.834 -4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.705 0.072 -6.667 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.008 -0.890 -8.118 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.954 -3.912 -6.719 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.594 -3.086 -8.144 1.00 0.00 H new ATOM 174 N ARG A 12 1.703 0.381 -5.009 1.00 0.00 N ATOM 175 CA ARG A 12 2.716 1.377 -5.412 1.00 0.00 C ATOM 176 C ARG A 12 2.132 2.754 -5.865 1.00 0.00 C ATOM 177 O ARG A 12 2.394 3.265 -6.958 1.00 0.00 O ATOM 178 CB ARG A 12 3.745 0.738 -6.402 1.00 0.00 C ATOM 179 CG ARG A 12 3.278 -0.045 -7.658 1.00 0.00 C ATOM 180 CD ARG A 12 2.574 0.800 -8.743 1.00 0.00 C ATOM 181 NE ARG A 12 2.275 0.012 -9.966 1.00 0.00 N ATOM 182 CZ ARG A 12 3.085 -0.086 -11.040 1.00 0.00 C ATOM 183 NH1 ARG A 12 4.275 0.505 -11.135 1.00 0.00 N ATOM 184 NH2 ARG A 12 2.673 -0.815 -12.061 1.00 0.00 N ATOM 0 H ARG A 12 1.366 -0.184 -5.789 1.00 0.00 H new ATOM 0 HA ARG A 12 3.270 1.655 -4.516 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.391 1.543 -6.752 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.368 0.060 -5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.145 -0.530 -8.106 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.599 -0.836 -7.340 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.646 1.206 -8.339 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.205 1.649 -9.006 1.00 0.00 H new ATOM 0 HE ARG A 12 1.390 -0.494 -9.996 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.625 1.074 -10.364 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.837 0.388 -11.978 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.767 -1.282 -12.021 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.260 -0.911 -12.889 1.00 0.00 H new ATOM 198 N TYR A 13 1.394 3.381 -4.940 1.00 0.00 N ATOM 199 CA TYR A 13 0.943 4.781 -5.035 1.00 0.00 C ATOM 200 C TYR A 13 1.964 5.768 -4.366 1.00 0.00 C ATOM 201 O TYR A 13 2.836 5.313 -3.614 1.00 0.00 O ATOM 202 CB TYR A 13 -0.448 4.898 -4.374 1.00 0.00 C ATOM 203 CG TYR A 13 -1.643 4.131 -4.961 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.980 4.210 -6.317 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.444 3.375 -4.097 1.00 0.00 C ATOM 206 CE1 TYR A 13 -3.095 3.531 -6.802 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.567 2.718 -4.580 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.891 2.790 -5.932 1.00 0.00 C ATOM 209 OH TYR A 13 -5.028 2.180 -6.393 1.00 0.00 O ATOM 0 H TYR A 13 1.085 2.921 -4.084 1.00 0.00 H new ATOM 0 HA TYR A 13 0.879 5.062 -6.086 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.341 4.586 -3.335 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.714 5.955 -4.363 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.374 4.799 -6.989 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.187 3.303 -3.050 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.342 3.579 -7.852 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.191 2.150 -3.906 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.465 1.704 -5.657 1.00 0.00 H new HETATM 219 N HYP A 14 1.909 7.119 -4.594 1.00 0.00 N HETATM 220 CA HYP A 14 3.050 8.011 -4.296 1.00 0.00 C HETATM 221 C HYP A 14 3.148 8.353 -2.783 1.00 0.00 C HETATM 222 O HYP A 14 2.349 9.121 -2.236 1.00 0.00 O HETATM 223 CB HYP A 14 2.844 9.254 -5.181 1.00 0.00 C HETATM 224 CG HYP A 14 1.383 9.211 -5.589 1.00 0.00 C HETATM 225 CD HYP A 14 0.991 7.752 -5.552 1.00 0.00 C HETATM 226 OD1 HYP A 14 1.138 9.810 -6.856 1.00 0.00 O HETATM 0 HD23 HYP A 14 1.080 7.297 -6.539 1.00 0.00 H new HETATM 0 HD22 HYP A 14 -0.046 7.633 -5.238 1.00 0.00 H new HETATM 0 HG HYP A 14 0.774 9.802 -4.905 1.00 0.00 H new HETATM 0 HD1 HYP A 14 0.183 9.751 -7.066 1.00 0.00 H new HETATM 0 HB3 HYP A 14 3.074 10.169 -4.635 1.00 0.00 H new HETATM 0 HB2 HYP A 14 3.498 9.230 -6.053 1.00 0.00 H new HETATM 0 HA HYP A 14 4.003 7.531 -4.519 1.00 0.00 H new ATOM 234 N GLY A 15 4.147 7.740 -2.144 1.00 0.00 N ATOM 235 CA GLY A 15 4.379 7.877 -0.682 1.00 0.00 C ATOM 236 C GLY A 15 3.810 6.770 0.251 1.00 0.00 C ATOM 237 O GLY A 15 3.673 7.008 1.454 1.00 0.00 O ATOM 0 H GLY A 15 4.822 7.135 -2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.455 7.933 -0.518 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.958 8.831 -0.364 1.00 0.00 H new ATOM 241 N CYS A 16 3.516 5.573 -0.286 1.00 0.00 N ATOM 242 CA CYS A 16 3.116 4.369 0.459 1.00 0.00 C ATOM 243 C CYS A 16 4.245 3.301 0.688 1.00 0.00 C ATOM 244 O CYS A 16 3.985 2.228 1.240 1.00 0.00 O ATOM 245 CB CYS A 16 1.999 3.782 -0.414 1.00 0.00 C ATOM 246 SG CYS A 16 1.483 2.221 0.260 1.00 0.00 S ATOM 0 H CYS A 16 3.552 5.413 -1.293 1.00 0.00 H new ATOM 0 HA CYS A 16 2.829 4.636 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.155 4.470 -0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.353 3.650 -1.437 1.00 0.00 H new ATOM 251 N SER A 17 5.521 3.620 0.413 1.00 0.00 N ATOM 252 CA SER A 17 6.673 3.084 1.205 1.00 0.00 C ATOM 253 C SER A 17 6.583 3.191 2.773 1.00 0.00 C ATOM 254 O SER A 17 7.291 2.458 3.464 1.00 0.00 O ATOM 255 CB SER A 17 7.979 3.725 0.681 1.00 0.00 C ATOM 256 OG SER A 17 8.024 5.129 0.923 1.00 0.00 O ATOM 0 H SER A 17 5.794 4.243 -0.347 1.00 0.00 H new ATOM 0 HA SER A 17 6.650 2.007 1.041 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.834 3.248 1.160 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.069 3.539 -0.389 1.00 0.00 H new ATOM 0 HG SER A 17 8.866 5.494 0.578 1.00 0.00 H new ATOM 262 N SER A 18 5.705 4.070 3.304 1.00 0.00 N ATOM 263 CA SER A 18 5.233 4.068 4.703 1.00 0.00 C ATOM 264 C SER A 18 3.719 3.769 4.921 1.00 0.00 C ATOM 265 O SER A 18 3.168 4.133 5.965 1.00 0.00 O ATOM 266 CB SER A 18 5.684 5.412 5.305 1.00 0.00 C ATOM 267 OG SER A 18 4.888 6.507 4.854 1.00 0.00 O ATOM 0 H SER A 18 5.294 4.823 2.752 1.00 0.00 H new ATOM 0 HA SER A 18 5.679 3.219 5.221 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.634 5.354 6.392 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.726 5.592 5.043 1.00 0.00 H new ATOM 0 HG SER A 18 5.211 7.337 5.264 1.00 0.00 H new ATOM 273 N ALA A 19 3.086 2.970 4.036 1.00 0.00 N ATOM 274 CA ALA A 19 2.024 2.035 4.451 1.00 0.00 C ATOM 275 C ALA A 19 2.610 0.852 5.260 1.00 0.00 C ATOM 276 O ALA A 19 3.799 0.518 5.230 1.00 0.00 O ATOM 277 CB ALA A 19 1.193 1.549 3.255 1.00 0.00 C ATOM 0 H ALA A 19 3.291 2.955 3.037 1.00 0.00 H new ATOM 0 HA ALA A 19 1.344 2.579 5.107 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.421 0.862 3.603 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.725 2.403 2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.842 1.036 2.545 1.00 0.00 H new ATOM 283 N SER A 20 1.710 0.274 6.037 1.00 0.00 N ATOM 284 CA SER A 20 2.019 -0.812 6.966 1.00 0.00 C ATOM 285 C SER A 20 1.930 -2.273 6.443 1.00 0.00 C ATOM 286 O SER A 20 2.765 -3.103 6.808 1.00 0.00 O ATOM 287 CB SER A 20 1.102 -0.569 8.144 1.00 0.00 C ATOM 288 OG SER A 20 -0.294 -0.676 7.862 1.00 0.00 O ATOM 0 H SER A 20 0.727 0.547 6.044 1.00 0.00 H new ATOM 0 HA SER A 20 3.083 -0.768 7.201 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.353 -1.280 8.931 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.301 0.427 8.539 1.00 0.00 H new ATOM 0 HG SER A 20 -0.807 -0.505 8.679 1.00 0.00 H new ATOM 294 N CYS A 21 0.960 -2.582 5.565 1.00 0.00 N ATOM 295 CA CYS A 21 1.069 -3.751 4.624 1.00 0.00 C ATOM 296 C CYS A 21 2.351 -3.855 3.710 1.00 0.00 C ATOM 297 O CYS A 21 2.752 -4.947 3.298 1.00 0.00 O ATOM 298 CB CYS A 21 -0.198 -3.763 3.751 1.00 0.00 C ATOM 299 SG CYS A 21 -0.467 -2.177 2.930 1.00 0.00 S ATOM 0 H CYS A 21 0.092 -2.054 5.474 1.00 0.00 H new ATOM 0 HA CYS A 21 1.172 -4.623 5.270 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.115 -4.550 3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.063 -4.002 4.370 1.00 0.00 H new ATOM 304 N CYS A 22 2.991 -2.705 3.466 1.00 0.00 N ATOM 305 CA CYS A 22 4.326 -2.531 2.856 1.00 0.00 C ATOM 306 C CYS A 22 5.568 -2.924 3.709 1.00 0.00 C ATOM 307 O CYS A 22 6.607 -3.301 3.162 1.00 0.00 O ATOM 308 CB CYS A 22 4.335 -1.042 2.425 1.00 0.00 C ATOM 309 SG CYS A 22 3.426 -0.822 0.874 1.00 0.00 S ATOM 0 H CYS A 22 2.567 -1.808 3.703 1.00 0.00 H new ATOM 0 HA CYS A 22 4.446 -3.240 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.886 -0.429 3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.362 -0.699 2.302 1.00 0.00 H new ATOM 314 N GLN A 23 5.418 -2.886 5.030 1.00 0.00 N ATOM 315 CA GLN A 23 6.398 -3.331 6.024 1.00 0.00 C ATOM 316 C GLN A 23 6.574 -4.868 6.244 1.00 0.00 C ATOM 317 O GLN A 23 7.694 -5.300 6.531 1.00 0.00 O ATOM 318 CB GLN A 23 5.992 -2.600 7.320 1.00 0.00 C ATOM 319 CG GLN A 23 6.052 -1.044 7.394 1.00 0.00 C ATOM 320 CD GLN A 23 7.242 -0.349 6.691 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.389 -0.777 6.812 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.011 0.687 5.886 1.00 0.00 N ATOM 0 H GLN A 23 4.567 -2.526 5.461 1.00 0.00 H new ATOM 0 HA GLN A 23 7.393 -3.081 5.656 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.968 -2.895 7.551 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.623 -2.986 8.120 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.130 -0.650 6.967 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.065 -0.756 8.445 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.063 1.049 5.779 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.782 1.119 5.376 1.00 0.00 H new ATOM 331 N ARG A 24 5.489 -5.662 6.178 1.00 0.00 N ATOM 332 CA ARG A 24 5.467 -7.068 6.689 1.00 0.00 C ATOM 333 C ARG A 24 5.330 -8.080 5.494 1.00 0.00 C ATOM 334 O ARG A 24 4.259 -8.635 5.240 1.00 0.00 O ATOM 335 CB ARG A 24 4.277 -7.167 7.704 1.00 0.00 C ATOM 336 CG ARG A 24 4.264 -8.477 8.540 1.00 0.00 C ATOM 337 CD ARG A 24 3.174 -8.598 9.630 1.00 0.00 C ATOM 338 NE ARG A 24 3.324 -7.590 10.711 1.00 0.00 N ATOM 339 CZ ARG A 24 2.472 -7.447 11.745 1.00 0.00 C ATOM 340 NH1 ARG A 24 1.390 -8.202 11.928 1.00 0.00 N ATOM 341 NH2 ARG A 24 2.726 -6.501 12.630 1.00 0.00 N ATOM 0 H ARG A 24 4.602 -5.360 5.774 1.00 0.00 H new ATOM 0 HA ARG A 24 6.396 -7.328 7.196 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.321 -6.316 8.383 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.338 -7.089 7.156 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.153 -9.317 7.854 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.237 -8.584 9.019 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.192 -8.486 9.169 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.210 -9.597 10.064 1.00 0.00 H new ATOM 0 HE ARG A 24 4.127 -6.963 10.667 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.166 -8.942 11.262 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.786 -8.041 12.734 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.547 -5.906 12.519 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.102 -6.365 13.425 1.00 0.00 H new HETATM 355 N NH2 A 25 6.375 -8.396 4.726 1.00 0.00 N TER 358 NH2 A 25