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= 0.307 K(o=0.31,f=-1.1) USER MOD Single : A 1 HIS N :NH3+ -112:sc= 0.00222 (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= 0.308 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= 0.00148 X(o=0.0015,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.573 9.946 -2.260 1.00 0.00 N ATOM 2 CA HIS A 1 -3.696 8.552 -2.747 1.00 0.00 C ATOM 3 C HIS A 1 -5.029 7.861 -2.362 1.00 0.00 C ATOM 4 O HIS A 1 -5.620 8.171 -1.321 1.00 0.00 O ATOM 5 CB HIS A 1 -2.430 7.703 -2.455 1.00 0.00 C ATOM 6 CG HIS A 1 -1.928 7.484 -1.024 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.449 6.549 -0.143 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.695 7.965 -0.535 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.467 6.540 0.811 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.388 7.372 0.677 1.00 0.00 N ATOM 0 H1 HIS A 1 -3.591 10.599 -3.069 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.366 10.162 -1.623 1.00 0.00 H new ATOM 0 H3 HIS A 1 -2.676 10.056 -1.746 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.751 8.626 -3.833 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.604 6.716 -2.885 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.610 8.154 -3.013 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -3.318 6.018 -0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.077 8.695 -1.037 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.543 5.881 1.663 1.00 0.00 H new HETATM 21 N HYP A 2 -5.497 6.868 -3.176 1.00 0.00 N HETATM 22 CA HYP A 2 -6.520 5.853 -2.783 1.00 0.00 C HETATM 23 C HYP A 2 -6.207 5.061 -1.464 1.00 0.00 C HETATM 24 O HYP A 2 -5.211 5.380 -0.803 1.00 0.00 O HETATM 25 CB HYP A 2 -6.484 4.940 -4.040 1.00 0.00 C HETATM 26 CG HYP A 2 -5.895 5.751 -5.178 1.00 0.00 C HETATM 27 CD HYP A 2 -4.814 6.422 -4.404 1.00 0.00 C HETATM 28 OD1 HYP A 2 -6.829 6.652 -5.770 1.00 0.00 O HETATM 0 HD23 HYP A 2 -4.388 7.261 -4.954 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -3.995 5.738 -4.182 1.00 0.00 H new HETATM 0 HG HYP A 2 -5.570 5.190 -6.054 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -6.392 7.147 -6.494 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -5.882 4.051 -3.851 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -7.487 4.597 -4.293 1.00 0.00 H new HETATM 0 HA HYP A 2 -7.486 6.292 -2.536 1.00 0.00 H new HETATM 36 N HYP A 3 -6.928 3.979 -1.057 1.00 0.00 N HETATM 37 CA HYP A 3 -6.422 3.046 -0.022 1.00 0.00 C HETATM 38 C HYP A 3 -5.111 2.358 -0.444 1.00 0.00 C HETATM 39 O HYP A 3 -5.088 1.716 -1.504 1.00 0.00 O HETATM 40 CB HYP A 3 -7.534 2.007 0.131 1.00 0.00 C HETATM 41 CG HYP A 3 -8.782 2.671 -0.466 1.00 0.00 C HETATM 42 CD HYP A 3 -8.254 3.597 -1.584 1.00 0.00 C HETATM 43 OD1 HYP A 3 -9.453 3.435 0.533 1.00 0.00 O HETATM 0 HD23 HYP A 3 -8.898 4.463 -1.737 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -8.181 3.082 -2.542 1.00 0.00 H new HETATM 0 HG HYP A 3 -9.494 1.939 -0.847 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -10.247 3.857 0.144 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.288 1.085 -0.395 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -7.689 1.745 1.178 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.192 3.573 0.904 1.00 0.00 H new ATOM 51 N CYS A 4 -4.032 2.501 0.347 1.00 0.00 N ATOM 52 CA CYS A 4 -2.783 1.814 -0.023 1.00 0.00 C ATOM 53 C CYS A 4 -2.745 0.310 0.308 1.00 0.00 C ATOM 54 O CYS A 4 -2.077 -0.417 -0.436 1.00 0.00 O ATOM 55 CB CYS A 4 -1.543 2.467 0.547 1.00 0.00 C ATOM 56 SG CYS A 4 -0.257 1.729 -0.460 1.00 0.00 S ATOM 0 H CYS A 4 -3.996 3.055 1.202 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.778 1.915 -1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.569 3.552 0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.413 2.246 1.606 1.00 0.00 H new ATOM 61 N CYS A 5 -3.432 -0.175 1.370 1.00 0.00 N ATOM 62 CA CYS A 5 -3.638 -1.608 1.523 1.00 0.00 C ATOM 63 C CYS A 5 -5.036 -1.879 0.947 1.00 0.00 C ATOM 64 O CYS A 5 -6.072 -1.761 1.614 1.00 0.00 O ATOM 65 CB CYS A 5 -3.527 -2.008 2.991 1.00 0.00 C ATOM 66 SG CYS A 5 -2.091 -1.282 3.799 1.00 0.00 S ATOM 0 H CYS A 5 -3.838 0.400 2.108 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.885 -2.199 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.430 -1.699 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.471 -3.094 3.065 1.00 0.00 H new ATOM 71 N LEU A 6 -5.013 -2.171 -0.352 1.00 0.00 N ATOM 72 CA LEU A 6 -6.192 -2.522 -1.107 1.00 0.00 C ATOM 73 C LEU A 6 -6.073 -4.031 -1.281 1.00 0.00 C ATOM 74 O LEU A 6 -5.059 -4.594 -1.720 1.00 0.00 O ATOM 75 CB LEU A 6 -6.165 -1.888 -2.496 1.00 0.00 C ATOM 76 CG LEU A 6 -7.506 -1.906 -3.231 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.687 -1.208 -2.523 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.397 -1.435 -4.670 1.00 0.00 C ATOM 0 H LEU A 6 -4.158 -2.168 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.102 -2.191 -0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.831 -0.855 -2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.425 -2.409 -3.104 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.758 -2.967 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.581 -1.288 -3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.868 -1.686 -1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.447 -0.156 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.380 -1.470 -5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.021 -0.412 -4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.712 -2.084 -5.214 1.00 0.00 H new ATOM 90 N TYR A 7 -7.188 -4.645 -0.932 1.00 0.00 N ATOM 91 CA TYR A 7 -7.321 -6.109 -0.799 1.00 0.00 C ATOM 92 C TYR A 7 -6.438 -6.763 0.345 1.00 0.00 C ATOM 93 O TYR A 7 -6.052 -7.935 0.296 1.00 0.00 O ATOM 94 CB TYR A 7 -7.061 -6.756 -2.177 1.00 0.00 C ATOM 95 CG TYR A 7 -7.581 -6.157 -3.514 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.907 -5.751 -3.687 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.641 -5.856 -4.515 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.285 -5.051 -4.832 1.00 0.00 C ATOM 99 CE2 TYR A 7 -7.021 -5.163 -5.658 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.344 -4.764 -5.819 1.00 0.00 C ATOM 101 OH TYR A 7 -8.709 -4.042 -6.926 1.00 0.00 O ATOM 0 H TYR A 7 -8.051 -4.143 -0.726 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.341 -6.310 -0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.979 -6.840 -2.278 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.456 -7.770 -2.120 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.642 -5.981 -2.930 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.614 -6.166 -4.395 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.309 -4.731 -4.954 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.291 -4.935 -6.420 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.933 -3.930 -7.514 1.00 0.00 H new ATOM 111 N GLY A 8 -6.111 -5.932 1.340 1.00 0.00 N ATOM 112 CA GLY A 8 -4.977 -6.089 2.254 1.00 0.00 C ATOM 113 C GLY A 8 -3.554 -5.668 1.859 1.00 0.00 C ATOM 114 O GLY A 8 -2.715 -5.556 2.757 1.00 0.00 O ATOM 0 H GLY A 8 -6.656 -5.093 1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.227 -5.542 3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.931 -7.145 2.520 1.00 0.00 H new ATOM 118 N LYS A 9 -3.241 -5.551 0.562 1.00 0.00 N ATOM 119 CA LYS A 9 -1.881 -5.753 0.048 1.00 0.00 C ATOM 120 C LYS A 9 -1.363 -4.453 -0.594 1.00 0.00 C ATOM 121 O LYS A 9 -2.062 -3.536 -1.038 1.00 0.00 O ATOM 122 CB LYS A 9 -1.905 -6.929 -0.984 1.00 0.00 C ATOM 123 CG LYS A 9 -2.343 -8.320 -0.461 1.00 0.00 C ATOM 124 CD LYS A 9 -2.529 -9.354 -1.588 1.00 0.00 C ATOM 125 CE LYS A 9 -3.014 -10.726 -1.033 1.00 0.00 C ATOM 126 NZ LYS A 9 -3.191 -11.695 -2.128 1.00 0.00 N ATOM 0 H LYS A 9 -3.922 -5.314 -0.159 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.203 -6.011 0.861 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.572 -6.649 -1.800 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.906 -7.027 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.598 -8.689 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.278 -8.218 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.252 -8.978 -2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.586 -9.488 -2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.290 -11.110 -0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.955 -10.596 -0.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.515 -12.603 -1.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.898 -11.334 -2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.285 -11.832 -2.620 1.00 0.00 H new ATOM 140 N CYS A 10 -0.042 -4.458 -0.565 1.00 0.00 N ATOM 141 CA CYS A 10 0.795 -3.253 -0.628 1.00 0.00 C ATOM 142 C CYS A 10 1.069 -2.827 -2.072 1.00 0.00 C ATOM 143 O CYS A 10 1.919 -3.389 -2.772 1.00 0.00 O ATOM 144 CB CYS A 10 2.023 -3.603 0.193 1.00 0.00 C ATOM 145 SG CYS A 10 3.432 -2.498 -0.112 1.00 0.00 S ATOM 0 H CYS A 10 0.501 -5.319 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 10 0.315 -2.366 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.766 -3.568 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.320 -4.628 -0.029 1.00 0.00 H new ATOM 150 N ARG A 11 0.296 -1.819 -2.488 1.00 0.00 N ATOM 151 CA ARG A 11 0.326 -1.276 -3.830 1.00 0.00 C ATOM 152 C ARG A 11 1.089 0.075 -3.837 1.00 0.00 C ATOM 153 O ARG A 11 1.007 0.897 -2.917 1.00 0.00 O ATOM 154 CB ARG A 11 -1.096 -1.187 -4.384 1.00 0.00 C ATOM 155 CG ARG A 11 -2.371 -0.834 -3.552 1.00 0.00 C ATOM 156 CD ARG A 11 -3.509 -0.573 -4.531 1.00 0.00 C ATOM 157 NE ARG A 11 -3.877 -1.773 -5.316 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.329 -1.765 -6.584 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.747 -0.674 -7.217 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.368 -2.912 -7.235 1.00 0.00 N ATOM 0 H ARG A 11 -0.379 -1.355 -1.880 1.00 0.00 H new ATOM 0 HA ARG A 11 0.875 -1.938 -4.499 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.056 -0.455 -5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.298 -2.155 -4.842 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.626 -1.652 -2.879 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.191 0.044 -2.932 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.382 -0.222 -3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.220 0.227 -5.213 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.780 -2.680 -4.859 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.737 0.228 -6.740 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.078 -0.738 -8.180 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.061 -3.770 -6.776 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.705 -2.941 -8.197 1.00 0.00 H new ATOM 174 N ARG A 12 1.827 0.264 -4.935 1.00 0.00 N ATOM 175 CA ARG A 12 2.838 1.328 -5.095 1.00 0.00 C ATOM 176 C ARG A 12 2.273 2.674 -5.648 1.00 0.00 C ATOM 177 O ARG A 12 2.693 3.211 -6.677 1.00 0.00 O ATOM 178 CB ARG A 12 4.095 0.785 -5.858 1.00 0.00 C ATOM 179 CG ARG A 12 3.963 -0.004 -7.189 1.00 0.00 C ATOM 180 CD ARG A 12 3.401 0.798 -8.383 1.00 0.00 C ATOM 181 NE ARG A 12 3.411 0.013 -9.644 1.00 0.00 N ATOM 182 CZ ARG A 12 4.412 0.015 -10.548 1.00 0.00 C ATOM 183 NH1 ARG A 12 5.537 0.717 -10.416 1.00 0.00 N ATOM 184 NH2 ARG A 12 4.270 -0.727 -11.631 1.00 0.00 N ATOM 0 H ARG A 12 1.740 -0.330 -5.760 1.00 0.00 H new ATOM 0 HA ARG A 12 3.172 1.607 -4.096 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.736 1.643 -6.061 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.634 0.142 -5.162 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.946 -0.389 -7.462 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.319 -0.867 -7.018 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.381 1.110 -8.160 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.990 1.705 -8.518 1.00 0.00 H new ATOM 0 HE ARG A 12 2.599 -0.572 -9.841 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.681 1.299 -9.591 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.254 0.672 -11.140 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.422 -1.279 -11.764 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.008 -0.748 -12.335 1.00 0.00 H new ATOM 198 N TYR A 13 1.365 3.254 -4.856 1.00 0.00 N ATOM 199 CA TYR A 13 0.916 4.651 -4.990 1.00 0.00 C ATOM 200 C TYR A 13 1.919 5.652 -4.321 1.00 0.00 C ATOM 201 O TYR A 13 2.760 5.215 -3.523 1.00 0.00 O ATOM 202 CB TYR A 13 -0.482 4.798 -4.354 1.00 0.00 C ATOM 203 CG TYR A 13 -1.680 4.047 -4.952 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.994 4.123 -6.313 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.518 3.331 -4.091 1.00 0.00 C ATOM 206 CE1 TYR A 13 -3.131 3.485 -6.805 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.664 2.721 -4.580 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.972 2.796 -5.936 1.00 0.00 C ATOM 209 OH TYR A 13 -5.139 2.247 -6.399 1.00 0.00 O ATOM 0 H TYR A 13 0.911 2.759 -4.088 1.00 0.00 H new ATOM 0 HA TYR A 13 0.872 4.895 -6.051 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.397 4.494 -3.311 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.730 5.859 -4.358 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.354 4.677 -6.984 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.272 3.253 -3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.359 3.525 -7.860 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.319 2.187 -3.908 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.606 1.801 -5.662 1.00 0.00 H new HETATM 219 N HYP A 14 1.891 6.991 -4.608 1.00 0.00 N HETATM 220 CA HYP A 14 3.052 7.864 -4.346 1.00 0.00 C HETATM 221 C HYP A 14 3.161 8.261 -2.847 1.00 0.00 C HETATM 222 O HYP A 14 2.399 9.087 -2.332 1.00 0.00 O HETATM 223 CB HYP A 14 2.876 9.076 -5.279 1.00 0.00 C HETATM 224 CG HYP A 14 1.416 9.045 -5.695 1.00 0.00 C HETATM 225 CD HYP A 14 0.995 7.597 -5.604 1.00 0.00 C HETATM 226 OD1 HYP A 14 1.190 9.600 -6.985 1.00 0.00 O HETATM 0 HD23 HYP A 14 1.087 7.100 -6.570 1.00 0.00 H new HETATM 0 HD22 HYP A 14 -0.048 7.510 -5.299 1.00 0.00 H new HETATM 0 HG HYP A 14 0.815 9.674 -5.038 1.00 0.00 H new HETATM 0 HD1 HYP A 14 0.235 9.551 -7.199 1.00 0.00 H new HETATM 0 HB3 HYP A 14 3.121 10.007 -4.767 1.00 0.00 H new HETATM 0 HB2 HYP A 14 3.534 9.006 -6.145 1.00 0.00 H new HETATM 0 HA HYP A 14 3.993 7.353 -4.551 1.00 0.00 H new ATOM 234 N GLY A 15 4.124 7.619 -2.185 1.00 0.00 N ATOM 235 CA GLY A 15 4.350 7.778 -0.725 1.00 0.00 C ATOM 236 C GLY A 15 3.768 6.689 0.222 1.00 0.00 C ATOM 237 O GLY A 15 3.610 6.955 1.416 1.00 0.00 O ATOM 0 H GLY A 15 4.774 6.973 -2.633 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.426 7.829 -0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.935 8.740 -0.425 1.00 0.00 H new ATOM 241 N CYS A 16 3.486 5.478 -0.292 1.00 0.00 N ATOM 242 CA CYS A 16 3.081 4.290 0.476 1.00 0.00 C ATOM 243 C CYS A 16 4.212 3.234 0.746 1.00 0.00 C ATOM 244 O CYS A 16 3.951 2.177 1.326 1.00 0.00 O ATOM 245 CB CYS A 16 1.972 3.681 -0.393 1.00 0.00 C ATOM 246 SG CYS A 16 1.465 2.134 0.319 1.00 0.00 S ATOM 0 H CYS A 16 3.537 5.295 -1.294 1.00 0.00 H new ATOM 0 HA CYS A 16 2.781 4.578 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.124 4.363 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.332 3.527 -1.410 1.00 0.00 H new ATOM 251 N SER A 17 5.490 3.549 0.474 1.00 0.00 N ATOM 252 CA SER A 17 6.637 3.033 1.286 1.00 0.00 C ATOM 253 C SER A 17 6.532 3.167 2.850 1.00 0.00 C ATOM 254 O SER A 17 7.224 2.437 3.561 1.00 0.00 O ATOM 255 CB SER A 17 7.946 3.668 0.763 1.00 0.00 C ATOM 256 OG SER A 17 7.984 5.076 0.979 1.00 0.00 O ATOM 0 H SER A 17 5.768 4.156 -0.297 1.00 0.00 H new ATOM 0 HA SER A 17 6.619 1.953 1.140 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.797 3.203 1.260 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.047 3.463 -0.303 1.00 0.00 H new ATOM 0 HG SER A 17 8.828 5.437 0.636 1.00 0.00 H new ATOM 262 N SER A 18 5.659 4.066 3.358 1.00 0.00 N ATOM 263 CA SER A 18 5.178 4.095 4.754 1.00 0.00 C ATOM 264 C SER A 18 3.664 3.796 4.970 1.00 0.00 C ATOM 265 O SER A 18 3.107 4.177 6.005 1.00 0.00 O ATOM 266 CB SER A 18 5.620 5.454 5.328 1.00 0.00 C ATOM 267 OG SER A 18 4.825 6.535 4.845 1.00 0.00 O ATOM 0 H SER A 18 5.259 4.813 2.789 1.00 0.00 H new ATOM 0 HA SER A 18 5.625 3.260 5.294 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.561 5.422 6.416 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.664 5.631 5.070 1.00 0.00 H new ATOM 0 HG SER A 18 5.142 7.375 5.238 1.00 0.00 H new ATOM 273 N ALA A 19 3.037 2.981 4.095 1.00 0.00 N ATOM 274 CA ALA A 19 1.974 2.052 4.520 1.00 0.00 C ATOM 275 C ALA A 19 2.552 0.886 5.355 1.00 0.00 C ATOM 276 O ALA A 19 3.741 0.550 5.339 1.00 0.00 O ATOM 277 CB ALA A 19 1.157 1.538 3.327 1.00 0.00 C ATOM 0 H ALA A 19 3.248 2.949 3.098 1.00 0.00 H new ATOM 0 HA ALA A 19 1.290 2.610 5.159 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.384 0.856 3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.691 2.380 2.815 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.815 1.012 2.635 1.00 0.00 H new ATOM 283 N SER A 20 1.644 0.321 6.133 1.00 0.00 N ATOM 284 CA SER A 20 1.944 -0.752 7.078 1.00 0.00 C ATOM 285 C SER A 20 1.867 -2.219 6.566 1.00 0.00 C ATOM 286 O SER A 20 2.707 -3.038 6.939 1.00 0.00 O ATOM 287 CB SER A 20 1.013 -0.500 8.243 1.00 0.00 C ATOM 288 OG SER A 20 -0.378 -0.618 7.946 1.00 0.00 O ATOM 0 H SER A 20 0.662 0.596 6.129 1.00 0.00 H new ATOM 0 HA SER A 20 3.004 -0.701 7.328 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.258 -1.200 9.041 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.202 0.502 8.628 1.00 0.00 H new ATOM 0 HG SER A 20 -0.901 -0.441 8.755 1.00 0.00 H new ATOM 294 N CYS A 21 0.900 -2.544 5.688 1.00 0.00 N ATOM 295 CA CYS A 21 1.020 -3.726 4.762 1.00 0.00 C ATOM 296 C CYS A 21 2.308 -3.838 3.856 1.00 0.00 C ATOM 297 O CYS A 21 2.709 -4.931 3.449 1.00 0.00 O ATOM 298 CB CYS A 21 -0.242 -3.751 3.880 1.00 0.00 C ATOM 299 SG CYS A 21 -0.484 -2.182 3.018 1.00 0.00 S ATOM 0 H CYS A 21 0.029 -2.022 5.587 1.00 0.00 H new ATOM 0 HA CYS A 21 1.123 -4.589 5.420 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.161 -4.558 3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.114 -3.965 4.498 1.00 0.00 H new ATOM 304 N CYS A 22 2.947 -2.689 3.607 1.00 0.00 N ATOM 305 CA CYS A 22 4.279 -2.512 2.997 1.00 0.00 C ATOM 306 C CYS A 22 5.526 -2.871 3.851 1.00 0.00 C ATOM 307 O CYS A 22 6.550 -3.302 3.315 1.00 0.00 O ATOM 308 CB CYS A 22 4.283 -1.030 2.544 1.00 0.00 C ATOM 309 SG CYS A 22 3.386 -0.827 0.986 1.00 0.00 S ATOM 0 H CYS A 22 2.521 -1.793 3.841 1.00 0.00 H new ATOM 0 HA CYS A 22 4.396 -3.238 2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.826 -0.409 3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.310 -0.685 2.424 1.00 0.00 H new ATOM 314 N GLN A 23 5.399 -2.738 5.167 1.00 0.00 N ATOM 315 CA GLN A 23 6.328 -3.247 6.181 1.00 0.00 C ATOM 316 C GLN A 23 6.493 -4.804 6.274 1.00 0.00 C ATOM 317 O GLN A 23 7.600 -5.265 6.564 1.00 0.00 O ATOM 318 CB GLN A 23 5.912 -2.537 7.485 1.00 0.00 C ATOM 319 CG GLN A 23 5.973 -0.977 7.564 1.00 0.00 C ATOM 320 CD GLN A 23 7.171 -0.278 6.876 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.320 -0.690 7.035 1.00 0.00 O ATOM 322 NE2 GLN A 23 6.947 0.736 6.042 1.00 0.00 N ATOM 0 H GLN A 23 4.606 -2.248 5.581 1.00 0.00 H new ATOM 0 HA GLN A 23 7.356 -3.009 5.906 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.888 -2.836 7.707 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.539 -2.930 8.285 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.056 -0.581 7.128 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.975 -0.692 8.616 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.998 1.083 5.905 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.725 1.165 5.541 1.00 0.00 H new ATOM 331 N ARG A 24 5.446 -5.596 5.955 1.00 0.00 N ATOM 332 CA ARG A 24 5.547 -7.061 5.668 1.00 0.00 C ATOM 333 C ARG A 24 6.642 -7.538 4.641 1.00 0.00 C ATOM 334 O ARG A 24 7.078 -8.686 4.737 1.00 0.00 O ATOM 335 CB ARG A 24 4.128 -7.617 5.238 1.00 0.00 C ATOM 336 CG ARG A 24 3.918 -9.148 5.360 1.00 0.00 C ATOM 337 CD ARG A 24 3.907 -9.730 6.793 1.00 0.00 C ATOM 338 NE ARG A 24 2.821 -9.205 7.664 1.00 0.00 N ATOM 339 CZ ARG A 24 1.567 -9.699 7.721 1.00 0.00 C ATOM 340 NH1 ARG A 24 1.136 -10.729 6.996 1.00 0.00 N ATOM 341 NH2 ARG A 24 0.712 -9.123 8.546 1.00 0.00 N ATOM 0 H ARG A 24 4.492 -5.241 5.886 1.00 0.00 H new ATOM 0 HA ARG A 24 5.893 -7.481 6.612 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.369 -7.120 5.842 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.949 -7.330 4.202 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.972 -9.402 4.881 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.706 -9.647 4.795 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.813 -10.814 6.730 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.867 -9.520 7.264 1.00 0.00 H new ATOM 0 HE ARG A 24 3.042 -8.410 8.264 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.769 -11.196 6.347 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.173 -11.051 7.090 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.008 -8.330 9.115 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.244 -9.471 8.614 1.00 0.00 H new HETATM 355 N NH2 A 25 7.135 -6.794 3.647 1.00 0.00 N TER 358 NH2 A 25