USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 243 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 1 GLY N :NH3+ -109:sc= 0.0425 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 155:sc= 1.2 (180deg=0.717) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.393 -7.006 2.849 1.00 0.00 N ATOM 2 CA GLY A 1 9.108 -6.318 2.590 1.00 0.00 C ATOM 3 C GLY A 1 8.133 -7.205 1.828 1.00 0.00 C ATOM 4 O GLY A 1 8.539 -8.152 1.153 1.00 0.00 O ATOM 0 H1 GLY A 1 10.469 -7.229 3.862 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.433 -7.886 2.296 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.181 -6.386 2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.660 -6.016 3.537 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.292 -5.407 2.020 1.00 0.00 H new ATOM 10 N LEU A 2 6.832 -6.907 1.925 1.00 0.00 N ATOM 11 CA LEU A 2 5.759 -7.664 1.263 1.00 0.00 C ATOM 12 C LEU A 2 5.740 -7.417 -0.265 1.00 0.00 C ATOM 13 O LEU A 2 5.953 -6.278 -0.703 1.00 0.00 O ATOM 14 CB LEU A 2 4.389 -7.293 1.871 1.00 0.00 C ATOM 15 CG LEU A 2 4.002 -8.011 3.177 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.944 -7.725 4.347 1.00 0.00 C ATOM 17 CD2 LEU A 2 2.597 -7.568 3.588 1.00 0.00 C ATOM 0 H LEU A 2 6.488 -6.120 2.475 1.00 0.00 H new ATOM 0 HA LEU A 2 5.956 -8.723 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.377 -6.219 2.055 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.619 -7.498 1.128 1.00 0.00 H new ATOM 0 HG LEU A 2 4.060 -9.079 2.967 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.603 -8.267 5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.953 -8.048 4.089 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.948 -6.656 4.558 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.313 -8.071 4.512 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.587 -6.489 3.744 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.889 -7.828 2.801 1.00 0.00 H new ATOM 29 N PRO A 3 5.419 -8.437 -1.085 1.00 0.00 N ATOM 30 CA PRO A 3 5.182 -8.259 -2.515 1.00 0.00 C ATOM 31 C PRO A 3 3.888 -7.465 -2.735 1.00 0.00 C ATOM 32 O PRO A 3 2.928 -7.575 -1.967 1.00 0.00 O ATOM 33 CB PRO A 3 5.118 -9.674 -3.096 1.00 0.00 C ATOM 34 CG PRO A 3 4.537 -10.488 -1.943 1.00 0.00 C ATOM 35 CD PRO A 3 5.117 -9.809 -0.700 1.00 0.00 C ATOM 0 HA PRO A 3 5.966 -7.686 -3.010 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.485 -9.719 -3.982 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.103 -10.035 -3.390 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.447 -10.463 -1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.832 -11.536 -2.003 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.404 -9.833 0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.015 -10.324 -0.360 1.00 0.00 H new ATOM 43 N ARG A 4 3.842 -6.652 -3.793 1.00 0.00 N ATOM 44 CA ARG A 4 2.792 -5.626 -3.974 1.00 0.00 C ATOM 45 C ARG A 4 1.385 -6.199 -4.177 1.00 0.00 C ATOM 46 O ARG A 4 0.415 -5.560 -3.769 1.00 0.00 O ATOM 47 CB ARG A 4 3.193 -4.641 -5.087 1.00 0.00 C ATOM 48 CG ARG A 4 4.549 -3.943 -4.856 1.00 0.00 C ATOM 49 CD ARG A 4 4.657 -3.254 -3.487 1.00 0.00 C ATOM 50 NE ARG A 4 5.908 -2.480 -3.373 1.00 0.00 N ATOM 51 CZ ARG A 4 6.985 -2.762 -2.657 1.00 0.00 C ATOM 52 NH1 ARG A 4 7.090 -3.816 -1.896 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 8.013 -1.963 -2.695 1.00 0.00 N ATOM 0 H ARG A 4 4.525 -6.680 -4.550 1.00 0.00 H new ATOM 0 HA ARG A 4 2.725 -5.078 -3.034 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.230 -5.177 -6.035 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.417 -3.881 -5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.348 -4.679 -4.948 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.706 -3.202 -5.640 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.803 -2.592 -3.342 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.617 -4.003 -2.696 1.00 0.00 H new ATOM 0 HE ARG A 4 5.948 -1.617 -3.915 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.315 -4.476 -1.830 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.947 -3.980 -1.367 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.986 -1.124 -3.275 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.845 -2.176 -2.145 1.00 0.00 H new ATOM 67 N LYS A 5 1.270 -7.434 -4.679 1.00 0.00 N ATOM 68 CA LYS A 5 -0.002 -8.179 -4.782 1.00 0.00 C ATOM 69 C LYS A 5 -0.625 -8.541 -3.423 1.00 0.00 C ATOM 70 O LYS A 5 -1.834 -8.755 -3.348 1.00 0.00 O ATOM 71 CB LYS A 5 0.186 -9.406 -5.696 1.00 0.00 C ATOM 72 CG LYS A 5 1.059 -10.523 -5.094 1.00 0.00 C ATOM 73 CD LYS A 5 1.336 -11.615 -6.139 1.00 0.00 C ATOM 74 CE LYS A 5 2.203 -12.759 -5.590 1.00 0.00 C ATOM 75 NZ LYS A 5 1.449 -13.656 -4.673 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.070 -7.958 -5.033 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.733 -7.512 -5.238 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.794 -9.818 -5.936 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.633 -9.079 -6.635 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.001 -10.105 -4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.557 -10.958 -4.230 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.389 -12.021 -6.493 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.834 -11.169 -7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.597 -13.343 -6.422 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.059 -12.340 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.078 -14.410 -4.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.094 -13.107 -3.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.647 -14.079 -5.183 1.00 0.00 H new ATOM 89 N ILE A 6 0.178 -8.561 -2.352 1.00 0.00 N ATOM 90 CA ILE A 6 -0.271 -8.711 -0.956 1.00 0.00 C ATOM 91 C ILE A 6 -0.337 -7.340 -0.269 1.00 0.00 C ATOM 92 O ILE A 6 -1.361 -6.998 0.323 1.00 0.00 O ATOM 93 CB ILE A 6 0.635 -9.699 -0.180 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.681 -11.076 -0.883 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.127 -9.846 1.268 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.586 -12.109 -0.200 1.00 0.00 C ATOM 0 H ILE A 6 1.191 -8.471 -2.432 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.275 -9.135 -0.958 1.00 0.00 H new ATOM 0 HB ILE A 6 1.649 -9.300 -0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.331 -11.477 -0.936 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.022 -10.935 -1.909 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.768 -10.542 1.809 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.148 -8.874 1.761 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.895 -10.226 1.258 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.558 -13.044 -0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.609 -11.734 -0.171 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.235 -12.284 0.817 1.00 0.00 H new ATOM 108 N LEU A 7 0.724 -6.528 -0.376 1.00 0.00 N ATOM 109 CA LEU A 7 0.828 -5.230 0.307 1.00 0.00 C ATOM 110 C LEU A 7 -0.304 -4.264 -0.081 1.00 0.00 C ATOM 111 O LEU A 7 -0.735 -3.472 0.750 1.00 0.00 O ATOM 112 CB LEU A 7 2.214 -4.623 0.013 1.00 0.00 C ATOM 113 CG LEU A 7 2.541 -3.322 0.776 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.514 -3.487 2.297 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.934 -2.837 0.377 1.00 0.00 C ATOM 0 H LEU A 7 1.541 -6.755 -0.943 1.00 0.00 H new ATOM 0 HA LEU A 7 0.719 -5.394 1.379 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.975 -5.366 0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.286 -4.425 -1.056 1.00 0.00 H new ATOM 0 HG LEU A 7 1.767 -2.603 0.505 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.753 -2.535 2.771 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.521 -3.809 2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.249 -4.235 2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.167 -1.918 0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.671 -3.601 0.627 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.959 -2.646 -0.696 1.00 0.00 H new ATOM 127 N CYS A 8 -0.843 -4.366 -1.299 1.00 0.00 N ATOM 128 CA CYS A 8 -1.987 -3.571 -1.757 1.00 0.00 C ATOM 129 C CYS A 8 -3.266 -3.824 -0.933 1.00 0.00 C ATOM 130 O CYS A 8 -4.018 -2.888 -0.651 1.00 0.00 O ATOM 131 CB CYS A 8 -2.196 -3.876 -3.247 1.00 0.00 C ATOM 132 SG CYS A 8 -3.647 -3.142 -4.053 1.00 0.00 S ATOM 0 H CYS A 8 -0.492 -5.013 -2.005 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.770 -2.513 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.308 -3.546 -3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.257 -4.958 -3.364 1.00 0.00 H new ATOM 137 N ALA A 9 -3.502 -5.059 -0.477 1.00 0.00 N ATOM 138 CA ALA A 9 -4.647 -5.368 0.383 1.00 0.00 C ATOM 139 C ALA A 9 -4.499 -4.685 1.754 1.00 0.00 C ATOM 140 O ALA A 9 -5.446 -4.077 2.255 1.00 0.00 O ATOM 141 CB ALA A 9 -4.787 -6.891 0.503 1.00 0.00 C ATOM 0 H ALA A 9 -2.912 -5.863 -0.691 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.561 -4.975 -0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.637 -7.129 1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.945 -7.321 -0.486 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.878 -7.307 0.939 1.00 0.00 H new ATOM 147 N ILE A 10 -3.286 -4.702 2.313 1.00 0.00 N ATOM 148 CA ILE A 10 -2.933 -4.000 3.556 1.00 0.00 C ATOM 149 C ILE A 10 -3.087 -2.481 3.378 1.00 0.00 C ATOM 150 O ILE A 10 -3.699 -1.818 4.213 1.00 0.00 O ATOM 151 CB ILE A 10 -1.492 -4.370 3.988 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.196 -5.890 3.952 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.172 -3.791 5.377 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.091 -6.762 4.845 1.00 0.00 C ATOM 0 H ILE A 10 -2.503 -5.215 1.907 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.616 -4.315 4.345 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.835 -3.917 3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.292 -6.236 2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.158 -6.047 4.245 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.155 -4.064 5.659 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.262 -2.705 5.348 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.872 -4.194 6.109 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.798 -7.807 4.744 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.979 -6.453 5.884 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.131 -6.646 4.542 1.00 0.00 H new ATOM 166 N ALA A 11 -2.598 -1.939 2.259 1.00 0.00 N ATOM 167 CA ALA A 11 -2.630 -0.516 1.918 1.00 0.00 C ATOM 168 C ALA A 11 -4.055 0.061 1.956 1.00 0.00 C ATOM 169 O ALA A 11 -4.294 1.093 2.589 1.00 0.00 O ATOM 170 CB ALA A 11 -1.998 -0.347 0.527 1.00 0.00 C ATOM 0 H ALA A 11 -2.151 -2.504 1.537 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.063 0.044 2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.009 0.707 0.248 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.969 -0.706 0.549 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.567 -0.922 -0.204 1.00 0.00 H new ATOM 176 N LYS A 12 -4.997 -0.637 1.313 1.00 0.00 N ATOM 177 CA LYS A 12 -6.434 -0.313 1.281 1.00 0.00 C ATOM 178 C LYS A 12 -7.132 -0.528 2.629 1.00 0.00 C ATOM 179 O LYS A 12 -7.884 0.346 3.062 1.00 0.00 O ATOM 180 CB LYS A 12 -7.110 -1.145 0.176 1.00 0.00 C ATOM 181 CG LYS A 12 -6.626 -0.698 -1.212 1.00 0.00 C ATOM 182 CD LYS A 12 -7.186 -1.503 -2.388 1.00 0.00 C ATOM 183 CE LYS A 12 -6.870 -3.003 -2.306 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.344 -3.721 -3.519 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.774 -1.477 0.779 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.530 0.751 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.887 -2.202 0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.192 -1.036 0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.891 0.350 -1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.538 -0.758 -1.237 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.267 -1.369 -2.429 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.780 -1.104 -3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.795 -3.145 -2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.342 -3.429 -1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.117 -4.732 -3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.373 -3.604 -3.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.874 -3.329 -4.360 1.00 0.00 H new ATOM 198 N LYS A 13 -6.866 -1.646 3.320 1.00 0.00 N ATOM 199 CA LYS A 13 -7.517 -1.992 4.605 1.00 0.00 C ATOM 200 C LYS A 13 -7.109 -1.073 5.762 1.00 0.00 C ATOM 201 O LYS A 13 -7.948 -0.750 6.604 1.00 0.00 O ATOM 202 CB LYS A 13 -7.243 -3.466 4.956 1.00 0.00 C ATOM 203 CG LYS A 13 -8.079 -4.421 4.088 1.00 0.00 C ATOM 204 CD LYS A 13 -7.720 -5.885 4.375 1.00 0.00 C ATOM 205 CE LYS A 13 -8.577 -6.815 3.507 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.299 -8.247 3.797 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.191 -2.343 3.007 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.587 -1.842 4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.184 -3.682 4.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.469 -3.638 6.008 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.139 -4.259 4.281 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.910 -4.202 3.034 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.663 -6.056 4.171 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.881 -6.108 5.430 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.632 -6.606 3.682 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.382 -6.612 2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.896 -8.846 3.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.297 -8.452 3.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.509 -8.446 4.796 1.00 0.00 H new ATOM 220 N LYS A 14 -5.844 -0.631 5.799 1.00 0.00 N ATOM 221 CA LYS A 14 -5.304 0.285 6.827 1.00 0.00 C ATOM 222 C LYS A 14 -5.428 1.771 6.453 1.00 0.00 C ATOM 223 O LYS A 14 -5.215 2.627 7.313 1.00 0.00 O ATOM 224 CB LYS A 14 -3.846 -0.097 7.166 1.00 0.00 C ATOM 225 CG LYS A 14 -3.691 -1.277 8.145 1.00 0.00 C ATOM 226 CD LYS A 14 -4.281 -2.616 7.670 1.00 0.00 C ATOM 227 CE LYS A 14 -3.877 -3.791 8.573 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.483 -3.706 9.930 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.149 -0.903 5.103 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.921 0.161 7.717 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.326 -0.343 6.240 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.347 0.775 7.590 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.630 -1.420 8.349 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.163 -1.007 9.089 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.368 -2.541 7.642 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.949 -2.814 6.651 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.179 -4.727 8.102 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.791 -3.817 8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.178 -4.522 10.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.175 -2.827 10.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.520 -3.709 9.848 1.00 0.00 H new ATOM 242 N GLY A 15 -5.749 2.096 5.196 1.00 0.00 N ATOM 243 CA GLY A 15 -5.722 3.478 4.687 1.00 0.00 C ATOM 244 C GLY A 15 -4.295 4.044 4.624 1.00 0.00 C ATOM 245 O GLY A 15 -4.075 5.232 4.873 1.00 0.00 O ATOM 0 H GLY A 15 -6.036 1.409 4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.167 3.506 3.692 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.335 4.112 5.328 1.00 0.00 H new ATOM 249 N LYS A 16 -3.320 3.169 4.341 1.00 0.00 N ATOM 250 CA LYS A 16 -1.866 3.431 4.374 1.00 0.00 C ATOM 251 C LYS A 16 -1.313 3.741 2.978 1.00 0.00 C ATOM 252 O LYS A 16 -0.189 4.216 2.823 1.00 0.00 O ATOM 253 CB LYS A 16 -1.191 2.213 5.030 1.00 0.00 C ATOM 254 CG LYS A 16 0.256 2.473 5.483 1.00 0.00 C ATOM 255 CD LYS A 16 0.925 1.235 6.099 1.00 0.00 C ATOM 256 CE LYS A 16 0.150 0.704 7.312 1.00 0.00 C ATOM 257 NZ LYS A 16 0.896 -0.377 8.008 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.530 2.209 4.068 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.651 4.322 4.963 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.781 1.903 5.892 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.197 1.382 4.324 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.843 2.809 4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.262 3.283 6.212 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.000 0.451 5.345 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.942 1.485 6.400 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.042 1.521 8.008 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.820 0.327 6.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.343 -0.712 8.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.057 -1.167 7.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.811 -0.010 8.339 1.00 0.00 H new ATOM 271 N CYS A 17 -2.126 3.477 1.958 1.00 0.00 N ATOM 272 CA CYS A 17 -1.836 3.686 0.551 1.00 0.00 C ATOM 273 C CYS A 17 -1.532 5.167 0.249 1.00 0.00 C ATOM 274 O CYS A 17 -2.370 6.056 0.428 1.00 0.00 O ATOM 275 CB CYS A 17 -3.025 3.109 -0.230 1.00 0.00 C ATOM 276 SG CYS A 17 -4.578 4.047 -0.198 1.00 0.00 S ATOM 0 H CYS A 17 -3.058 3.089 2.105 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.927 3.170 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.721 2.995 -1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.227 2.109 0.154 1.00 0.00 H new ATOM 281 N LYS A 18 -0.304 5.440 -0.192 1.00 0.00 N ATOM 282 CA LYS A 18 0.227 6.785 -0.497 1.00 0.00 C ATOM 283 C LYS A 18 1.168 6.739 -1.699 1.00 0.00 C ATOM 284 O LYS A 18 1.749 5.689 -1.974 1.00 0.00 O ATOM 285 CB LYS A 18 1.011 7.334 0.720 1.00 0.00 C ATOM 286 CG LYS A 18 0.237 7.624 2.022 1.00 0.00 C ATOM 287 CD LYS A 18 -0.367 9.036 2.130 1.00 0.00 C ATOM 288 CE LYS A 18 -1.635 9.296 1.305 1.00 0.00 C ATOM 289 NZ LYS A 18 -2.789 8.489 1.782 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.383 4.705 -0.356 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.619 7.434 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.801 6.620 0.955 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.499 8.259 0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.568 6.895 2.117 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.909 7.469 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.594 9.232 3.178 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.392 9.757 1.828 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.889 10.355 1.355 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.439 9.064 0.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.676 8.964 1.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.759 7.547 1.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.740 8.391 2.816 1.00 0.00 H new ATOM 303 N GLY A 19 1.315 7.873 -2.389 1.00 0.00 N ATOM 304 CA GLY A 19 2.297 8.107 -3.458 1.00 0.00 C ATOM 305 C GLY A 19 2.477 6.912 -4.410 1.00 0.00 C ATOM 306 O GLY A 19 1.515 6.542 -5.093 1.00 0.00 O ATOM 0 H GLY A 19 0.730 8.689 -2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.989 8.977 -4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.260 8.349 -3.007 1.00 0.00 H new ATOM 310 N PRO A 20 3.665 6.274 -4.444 1.00 0.00 N ATOM 311 CA PRO A 20 3.921 5.133 -5.319 1.00 0.00 C ATOM 312 C PRO A 20 3.042 3.921 -4.985 1.00 0.00 C ATOM 313 O PRO A 20 2.490 3.321 -5.900 1.00 0.00 O ATOM 314 CB PRO A 20 5.416 4.827 -5.171 1.00 0.00 C ATOM 315 CG PRO A 20 5.750 5.332 -3.767 1.00 0.00 C ATOM 316 CD PRO A 20 4.834 6.546 -3.617 1.00 0.00 C ATOM 0 HA PRO A 20 3.665 5.369 -6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.619 3.761 -5.272 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.007 5.337 -5.932 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.549 4.577 -3.007 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.801 5.605 -3.675 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.549 6.693 -2.575 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.338 7.457 -3.941 1.00 0.00 H new ATOM 324 N LEU A 21 2.824 3.570 -3.712 1.00 0.00 N ATOM 325 CA LEU A 21 2.019 2.392 -3.354 1.00 0.00 C ATOM 326 C LEU A 21 0.541 2.561 -3.732 1.00 0.00 C ATOM 327 O LEU A 21 -0.077 1.610 -4.205 1.00 0.00 O ATOM 328 CB LEU A 21 2.178 2.081 -1.857 1.00 0.00 C ATOM 329 CG LEU A 21 1.445 0.799 -1.404 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.952 -0.466 -2.100 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.631 0.623 0.098 1.00 0.00 C ATOM 0 H LEU A 21 3.193 4.084 -2.912 1.00 0.00 H new ATOM 0 HA LEU A 21 2.392 1.546 -3.932 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.239 1.982 -1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.804 2.926 -1.278 1.00 0.00 H new ATOM 0 HG LEU A 21 0.396 0.926 -1.673 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.395 -1.330 -1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.811 -0.370 -3.177 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.012 -0.600 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.116 -0.280 0.425 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.694 0.537 0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.217 1.486 0.620 1.00 0.00 H new ATOM 343 N LYS A 22 -0.020 3.767 -3.588 1.00 0.00 N ATOM 344 CA LYS A 22 -1.368 4.105 -4.074 1.00 0.00 C ATOM 345 C LYS A 22 -1.441 4.012 -5.597 1.00 0.00 C ATOM 346 O LYS A 22 -2.391 3.430 -6.110 1.00 0.00 O ATOM 347 CB LYS A 22 -1.776 5.494 -3.553 1.00 0.00 C ATOM 348 CG LYS A 22 -2.986 6.072 -4.303 1.00 0.00 C ATOM 349 CD LYS A 22 -3.577 7.298 -3.609 1.00 0.00 C ATOM 350 CE LYS A 22 -4.431 6.915 -2.391 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.303 8.041 -1.964 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.451 4.545 -3.127 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.082 3.379 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.010 5.426 -2.491 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.932 6.177 -3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.686 6.342 -5.316 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.754 5.304 -4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.770 7.959 -3.292 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.187 7.857 -4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.046 6.048 -2.634 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.781 6.623 -1.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.867 7.750 -1.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.714 8.859 -1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.940 8.302 -2.744 1.00 0.00 H new ATOM 365 N LEU A 23 -0.437 4.528 -6.306 1.00 0.00 N ATOM 366 CA LEU A 23 -0.359 4.436 -7.772 1.00 0.00 C ATOM 367 C LEU A 23 -0.246 2.979 -8.273 1.00 0.00 C ATOM 368 O LEU A 23 -0.874 2.621 -9.269 1.00 0.00 O ATOM 369 CB LEU A 23 0.808 5.319 -8.254 1.00 0.00 C ATOM 370 CG LEU A 23 0.992 5.384 -9.783 1.00 0.00 C ATOM 371 CD1 LEU A 23 -0.228 5.966 -10.500 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.201 6.261 -10.110 1.00 0.00 C ATOM 0 H LEU A 23 0.348 5.023 -5.884 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.290 4.804 -8.203 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.656 6.331 -7.879 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.731 4.949 -7.808 1.00 0.00 H new ATOM 0 HG LEU A 23 1.133 4.361 -10.130 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.043 5.988 -11.574 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.101 5.346 -10.295 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.411 6.979 -10.143 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.334 6.309 -11.191 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.038 7.265 -9.719 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.094 5.835 -9.653 1.00 0.00 H new ATOM 384 N VAL A 24 0.493 2.122 -7.559 1.00 0.00 N ATOM 385 CA VAL A 24 0.621 0.677 -7.833 1.00 0.00 C ATOM 386 C VAL A 24 -0.686 -0.066 -7.524 1.00 0.00 C ATOM 387 O VAL A 24 -1.164 -0.855 -8.340 1.00 0.00 O ATOM 388 CB VAL A 24 1.790 0.085 -7.015 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.886 -1.444 -7.097 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.136 0.644 -7.492 1.00 0.00 C ATOM 0 H VAL A 24 1.037 2.419 -6.749 1.00 0.00 H new ATOM 0 HA VAL A 24 0.831 0.548 -8.895 1.00 0.00 H new ATOM 0 HB VAL A 24 1.579 0.372 -5.985 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.729 -1.788 -6.498 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.966 -1.887 -6.716 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.031 -1.744 -8.135 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.941 0.210 -6.899 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.283 0.392 -8.542 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.142 1.728 -7.374 1.00 0.00 H new ATOM 400 N CYS A 25 -1.281 0.199 -6.358 1.00 0.00 N ATOM 401 CA CYS A 25 -2.479 -0.488 -5.865 1.00 0.00 C ATOM 402 C CYS A 25 -3.803 0.026 -6.478 1.00 0.00 C ATOM 403 O CYS A 25 -4.827 -0.658 -6.412 1.00 0.00 O ATOM 404 CB CYS A 25 -2.448 -0.340 -4.340 1.00 0.00 C ATOM 405 SG CYS A 25 -3.722 -1.211 -3.404 1.00 0.00 S ATOM 0 H CYS A 25 -0.936 0.913 -5.716 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.457 -1.534 -6.171 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.475 -0.682 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.519 0.721 -4.101 1.00 0.00 H new ATOM 410 N LYS A 26 -3.787 1.228 -7.073 1.00 0.00 N ATOM 411 CA LYS A 26 -4.958 1.992 -7.566 1.00 0.00 C ATOM 412 C LYS A 26 -6.011 2.181 -6.469 1.00 0.00 C ATOM 413 O LYS A 26 -7.204 1.921 -6.641 1.00 0.00 O ATOM 414 CB LYS A 26 -5.474 1.418 -8.897 1.00 0.00 C ATOM 415 CG LYS A 26 -4.389 1.465 -9.988 1.00 0.00 C ATOM 416 CD LYS A 26 -4.034 2.867 -10.519 1.00 0.00 C ATOM 417 CE LYS A 26 -5.206 3.640 -11.146 1.00 0.00 C ATOM 418 NZ LYS A 26 -5.715 2.996 -12.387 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.912 1.726 -7.235 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.649 3.008 -7.810 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.799 0.388 -8.749 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.346 1.983 -9.225 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.483 1.006 -9.593 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.717 0.851 -10.827 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.626 3.457 -9.698 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.244 2.768 -11.263 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.016 3.715 -10.421 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.886 4.657 -11.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.504 3.555 -12.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.951 2.947 -13.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.047 2.035 -12.168 1.00 0.00 H new ATOM 432 N CYS A 27 -5.493 2.608 -5.319 1.00 0.00 N ATOM 433 CA CYS A 27 -6.214 2.791 -4.052 1.00 0.00 C ATOM 434 C CYS A 27 -7.199 3.985 -4.097 1.00 0.00 C ATOM 435 O CYS A 27 -8.408 3.779 -3.842 1.00 0.00 O ATOM 436 CB CYS A 27 -5.181 2.923 -2.923 1.00 0.00 C ATOM 437 SG CYS A 27 -5.869 2.889 -1.251 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.760 5.122 -4.392 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.505 2.850 -5.237 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.841 1.919 -3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.456 2.115 -3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.636 3.858 -3.057 1.00 0.00 H new TER 443 CYS A 27