USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 218 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0711 (180deg=-0.392) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0048 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= -0.0215 USER MOD Single : A 47 CYS SG : rot -26:sc= 0.0147 USER MOD Single : A 48 LYS NZ :NH3+ 161:sc= -0.0237 (180deg=-0.228) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -18:sc= 1.25 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.445 0.057 1.105 1.00 2.23 N ATOM 2 CA LYS A 30 -12.131 0.731 1.001 1.00 1.92 C ATOM 3 C LYS A 30 -11.788 0.985 -0.463 1.00 1.43 C ATOM 4 O LYS A 30 -11.682 0.049 -1.256 1.00 1.68 O ATOM 5 CB LYS A 30 -11.015 -0.108 1.642 1.00 2.43 C ATOM 6 CG LYS A 30 -11.162 -0.342 3.143 1.00 3.14 C ATOM 7 CD LYS A 30 -12.095 -1.504 3.446 1.00 3.64 C ATOM 8 CE LYS A 30 -12.070 -1.873 4.920 1.00 4.48 C ATOM 9 NZ LYS A 30 -10.732 -2.363 5.348 1.00 5.09 N ATOM 0 HA LYS A 30 -12.203 1.677 1.537 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -10.976 -1.075 1.141 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -10.060 0.385 1.459 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -10.182 -0.540 3.577 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -11.543 0.563 3.616 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -13.112 -1.241 3.154 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -11.805 -2.369 2.849 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -12.346 -1.003 5.516 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -12.817 -2.642 5.114 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -10.825 -2.896 6.236 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -10.338 -2.983 4.612 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -10.096 -1.553 5.495 1.00 5.09 H new ATOM 23 N PRO A 31 -11.601 2.260 -0.835 1.00 1.18 N ATOM 24 CA PRO A 31 -11.286 2.650 -2.215 1.00 1.26 C ATOM 25 C PRO A 31 -9.909 2.164 -2.663 1.00 1.06 C ATOM 26 O PRO A 31 -9.649 2.023 -3.859 1.00 1.47 O ATOM 27 CB PRO A 31 -11.323 4.181 -2.175 1.00 1.70 C ATOM 28 CG PRO A 31 -11.084 4.535 -0.747 1.00 1.85 C ATOM 29 CD PRO A 31 -11.692 3.428 0.061 1.00 1.52 C ATOM 0 HA PRO A 31 -11.986 2.211 -2.926 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -10.558 4.611 -2.822 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -12.284 4.562 -2.521 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -10.018 4.628 -0.541 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -11.541 5.494 -0.501 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -11.148 3.264 0.991 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -12.725 3.648 0.331 1.00 1.52 H new ATOM 37 N PHE A 32 -9.029 1.906 -1.702 1.00 0.64 N ATOM 38 CA PHE A 32 -7.687 1.429 -2.003 1.00 0.51 C ATOM 39 C PHE A 32 -7.423 0.133 -1.254 1.00 0.49 C ATOM 40 O PHE A 32 -7.831 -0.021 -0.103 1.00 0.67 O ATOM 41 CB PHE A 32 -6.635 2.478 -1.622 1.00 0.47 C ATOM 42 CG PHE A 32 -6.781 3.778 -2.357 1.00 0.76 C ATOM 43 CD1 PHE A 32 -6.235 3.943 -3.620 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.460 4.840 -1.781 1.00 1.21 C ATOM 45 CE1 PHE A 32 -6.364 5.142 -4.296 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.593 6.042 -2.453 1.00 1.69 C ATOM 47 CZ PHE A 32 -7.060 6.183 -3.723 1.00 1.68 C ATOM 0 H PHE A 32 -9.223 2.020 -0.707 1.00 0.64 H new ATOM 0 HA PHE A 32 -7.617 1.249 -3.076 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.697 2.668 -0.551 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.643 2.071 -1.817 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -5.702 3.125 -4.082 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.890 4.728 -0.797 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -5.919 5.262 -5.273 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -8.111 6.868 -1.988 1.00 1.69 H new ATOM 0 HZ PHE A 32 -7.190 7.109 -4.264 1.00 1.68 H new ATOM 57 N SER A 33 -6.763 -0.806 -1.906 1.00 0.69 N ATOM 58 CA SER A 33 -6.465 -2.081 -1.280 1.00 0.73 C ATOM 59 C SER A 33 -5.127 -2.620 -1.759 1.00 0.80 C ATOM 60 O SER A 33 -4.861 -2.688 -2.960 1.00 1.06 O ATOM 61 CB SER A 33 -7.579 -3.087 -1.572 1.00 0.83 C ATOM 62 OG SER A 33 -8.826 -2.609 -1.090 1.00 1.39 O ATOM 0 H SER A 33 -6.425 -0.711 -2.864 1.00 0.69 H new ATOM 0 HA SER A 33 -6.403 -1.927 -0.203 1.00 0.73 H new ATOM 0 HB2 SER A 33 -7.643 -3.265 -2.645 1.00 0.83 H new ATOM 0 HB3 SER A 33 -7.345 -4.043 -1.103 1.00 0.83 H new ATOM 0 HG SER A 33 -9.526 -3.265 -1.288 1.00 1.39 H new ATOM 68 N CYS A 34 -4.283 -2.975 -0.809 1.00 0.68 N ATOM 69 CA CYS A 34 -3.019 -3.615 -1.100 1.00 0.74 C ATOM 70 C CYS A 34 -3.282 -5.065 -1.485 1.00 0.63 C ATOM 71 O CYS A 34 -3.556 -5.900 -0.627 1.00 0.67 O ATOM 72 CB CYS A 34 -2.119 -3.555 0.130 1.00 0.78 C ATOM 73 SG CYS A 34 -0.438 -4.124 -0.152 1.00 0.93 S ATOM 0 H CYS A 34 -4.456 -2.827 0.185 1.00 0.68 H new ATOM 0 HA CYS A 34 -2.521 -3.102 -1.923 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.086 -2.527 0.491 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.565 -4.157 0.922 1.00 0.78 H new ATOM 78 N ARG A 35 -3.198 -5.354 -2.774 1.00 0.74 N ATOM 79 CA ARG A 35 -3.597 -6.651 -3.312 1.00 0.80 C ATOM 80 C ARG A 35 -2.754 -7.787 -2.751 1.00 0.65 C ATOM 81 O ARG A 35 -3.273 -8.855 -2.428 1.00 0.74 O ATOM 82 CB ARG A 35 -3.483 -6.622 -4.834 1.00 1.19 C ATOM 83 CG ARG A 35 -4.413 -5.618 -5.491 1.00 1.95 C ATOM 84 CD ARG A 35 -3.969 -5.298 -6.907 1.00 2.45 C ATOM 85 NE ARG A 35 -3.878 -6.490 -7.745 1.00 3.17 N ATOM 86 CZ ARG A 35 -2.816 -6.783 -8.493 1.00 3.95 C ATOM 87 NH1 ARG A 35 -1.715 -6.040 -8.413 1.00 4.08 N ATOM 88 NH2 ARG A 35 -2.841 -7.841 -9.293 1.00 4.92 N ATOM 0 H ARG A 35 -2.853 -4.701 -3.477 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.629 -6.835 -3.015 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -2.455 -6.387 -5.109 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -3.699 -7.616 -5.226 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -5.428 -6.016 -5.507 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -4.439 -4.702 -4.900 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -4.671 -4.595 -7.355 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -2.998 -4.803 -6.877 1.00 2.45 H new ATOM 0 HE ARG A 35 -4.670 -7.133 -7.758 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -1.683 -5.243 -7.777 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -0.903 -6.267 -8.987 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -3.673 -8.429 -9.335 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -2.028 -8.066 -9.866 1.00 4.92 H new ATOM 102 N GLU A 36 -1.461 -7.549 -2.621 1.00 0.65 N ATOM 103 CA GLU A 36 -0.534 -8.586 -2.193 1.00 0.71 C ATOM 104 C GLU A 36 -0.811 -9.071 -0.769 1.00 0.60 C ATOM 105 O GLU A 36 -0.931 -10.277 -0.538 1.00 0.70 O ATOM 106 CB GLU A 36 0.926 -8.125 -2.324 1.00 0.98 C ATOM 107 CG GLU A 36 1.125 -6.615 -2.351 1.00 0.90 C ATOM 108 CD GLU A 36 0.760 -6.002 -3.690 1.00 1.75 C ATOM 109 OE1 GLU A 36 1.540 -6.153 -4.651 1.00 2.64 O ATOM 110 OE2 GLU A 36 -0.326 -5.392 -3.790 1.00 2.03 O ATOM 0 H GLU A 36 -1.027 -6.645 -2.806 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.694 -9.431 -2.863 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.497 -8.537 -1.492 1.00 0.98 H new ATOM 0 HB3 GLU A 36 1.344 -8.548 -3.238 1.00 0.98 H new ATOM 0 HG2 GLU A 36 0.518 -6.158 -1.569 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.166 -6.385 -2.122 1.00 0.90 H new ATOM 117 N CYS A 37 -0.941 -8.154 0.185 1.00 0.52 N ATOM 118 CA CYS A 37 -1.060 -8.566 1.583 1.00 0.55 C ATOM 119 C CYS A 37 -2.502 -8.426 2.086 1.00 0.43 C ATOM 120 O CYS A 37 -2.827 -8.821 3.209 1.00 0.52 O ATOM 121 CB CYS A 37 -0.091 -7.772 2.465 1.00 0.69 C ATOM 122 SG CYS A 37 -0.666 -6.128 2.925 1.00 0.89 S ATOM 0 H CYS A 37 -0.966 -7.147 0.025 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.792 -9.621 1.645 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.102 -8.342 3.374 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.860 -7.676 1.941 1.00 0.69 H new ATOM 127 N SER A 38 -3.344 -7.846 1.235 1.00 0.37 N ATOM 128 CA SER A 38 -4.785 -7.709 1.483 1.00 0.40 C ATOM 129 C SER A 38 -5.093 -6.713 2.609 1.00 0.32 C ATOM 130 O SER A 38 -6.083 -6.859 3.326 1.00 0.45 O ATOM 131 CB SER A 38 -5.415 -9.075 1.778 1.00 0.59 C ATOM 132 OG SER A 38 -5.270 -9.958 0.670 1.00 1.35 O ATOM 0 H SER A 38 -3.046 -7.452 0.343 1.00 0.37 H new ATOM 0 HA SER A 38 -5.229 -7.306 0.573 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.946 -9.512 2.659 1.00 0.59 H new ATOM 0 HB3 SER A 38 -6.473 -8.948 2.010 1.00 0.59 H new ATOM 0 HG SER A 38 -5.679 -10.822 0.885 1.00 1.35 H new ATOM 138 N LYS A 39 -4.251 -5.700 2.752 1.00 0.24 N ATOM 139 CA LYS A 39 -4.518 -4.611 3.686 1.00 0.30 C ATOM 140 C LYS A 39 -5.073 -3.416 2.915 1.00 0.34 C ATOM 141 O LYS A 39 -4.551 -3.069 1.861 1.00 0.62 O ATOM 142 CB LYS A 39 -3.240 -4.220 4.434 1.00 0.43 C ATOM 143 CG LYS A 39 -3.494 -3.355 5.655 1.00 1.14 C ATOM 144 CD LYS A 39 -4.288 -4.111 6.713 1.00 1.45 C ATOM 145 CE LYS A 39 -4.592 -3.239 7.917 1.00 2.19 C ATOM 146 NZ LYS A 39 -5.341 -3.983 8.962 1.00 2.95 N ATOM 0 H LYS A 39 -3.377 -5.608 2.234 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.252 -4.938 4.423 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.717 -5.126 4.742 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -2.578 -3.687 3.752 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.543 -3.028 6.076 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -4.038 -2.458 5.361 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -5.221 -4.471 6.279 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -3.726 -4.988 7.032 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -3.660 -2.862 8.337 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -5.173 -2.373 7.601 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -5.530 -3.354 9.768 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -6.242 -4.322 8.569 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -4.776 -4.795 9.282 1.00 2.95 H new ATOM 160 N ALA A 40 -6.121 -2.786 3.422 1.00 0.27 N ATOM 161 CA ALA A 40 -6.785 -1.725 2.677 1.00 0.30 C ATOM 162 C ALA A 40 -6.701 -0.381 3.391 1.00 0.27 C ATOM 163 O ALA A 40 -6.561 -0.315 4.615 1.00 0.46 O ATOM 164 CB ALA A 40 -8.235 -2.095 2.416 1.00 0.44 C ATOM 0 H ALA A 40 -6.527 -2.987 4.336 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.263 -1.619 1.726 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.720 -1.294 1.858 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.277 -3.017 1.836 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.750 -2.240 3.366 1.00 0.44 H new ATOM 170 N PHE A 41 -6.791 0.685 2.607 1.00 0.21 N ATOM 171 CA PHE A 41 -6.728 2.051 3.115 1.00 0.22 C ATOM 172 C PHE A 41 -7.689 2.930 2.333 1.00 0.26 C ATOM 173 O PHE A 41 -8.087 2.593 1.217 1.00 0.40 O ATOM 174 CB PHE A 41 -5.308 2.619 2.981 1.00 0.31 C ATOM 175 CG PHE A 41 -4.280 1.910 3.814 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.091 2.250 5.143 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.501 0.905 3.266 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.144 1.601 5.909 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.554 0.251 4.028 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.386 0.595 5.360 1.00 0.96 C ATOM 0 H PHE A 41 -6.910 0.627 1.596 1.00 0.21 H new ATOM 0 HA PHE A 41 -7.004 2.037 4.169 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -5.007 2.571 1.934 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.322 3.672 3.261 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.691 3.032 5.585 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.636 0.630 2.230 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -2.999 1.884 6.941 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.946 -0.526 3.588 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.660 0.073 5.966 1.00 0.96 H new ATOM 190 N SER A 42 -8.076 4.047 2.925 1.00 0.32 N ATOM 191 CA SER A 42 -8.919 5.007 2.241 1.00 0.42 C ATOM 192 C SER A 42 -8.130 6.269 1.917 1.00 0.33 C ATOM 193 O SER A 42 -8.626 7.176 1.245 1.00 0.43 O ATOM 194 CB SER A 42 -10.146 5.333 3.093 1.00 0.62 C ATOM 195 OG SER A 42 -10.917 4.164 3.338 1.00 1.65 O ATOM 0 H SER A 42 -7.819 4.309 3.877 1.00 0.32 H new ATOM 0 HA SER A 42 -9.261 4.571 1.302 1.00 0.42 H new ATOM 0 HB2 SER A 42 -9.831 5.771 4.040 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.759 6.078 2.586 1.00 0.62 H new ATOM 0 HG SER A 42 -11.696 4.395 3.886 1.00 1.65 H new ATOM 201 N ASP A 43 -6.892 6.316 2.391 1.00 0.22 N ATOM 202 CA ASP A 43 -6.012 7.448 2.126 1.00 0.20 C ATOM 203 C ASP A 43 -4.992 7.092 1.051 1.00 0.16 C ATOM 204 O ASP A 43 -4.204 6.158 1.213 1.00 0.16 O ATOM 205 CB ASP A 43 -5.281 7.892 3.398 1.00 0.26 C ATOM 206 CG ASP A 43 -6.081 8.877 4.225 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.892 8.441 5.066 1.00 1.28 O ATOM 208 OD2 ASP A 43 -5.884 10.100 4.050 1.00 1.54 O ATOM 0 H ASP A 43 -6.473 5.582 2.962 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.633 8.272 1.776 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -5.054 7.016 4.005 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.328 8.345 3.124 1.00 0.26 H new ATOM 213 N PRO A 44 -4.999 7.845 -0.061 1.00 0.23 N ATOM 214 CA PRO A 44 -4.087 7.625 -1.194 1.00 0.27 C ATOM 215 C PRO A 44 -2.613 7.771 -0.811 1.00 0.22 C ATOM 216 O PRO A 44 -1.743 7.167 -1.439 1.00 0.26 O ATOM 217 CB PRO A 44 -4.485 8.713 -2.201 1.00 0.38 C ATOM 218 CG PRO A 44 -5.857 9.131 -1.802 1.00 0.52 C ATOM 219 CD PRO A 44 -5.918 8.969 -0.313 1.00 0.33 C ATOM 0 HA PRO A 44 -4.177 6.610 -1.582 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.792 9.553 -2.167 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.471 8.329 -3.221 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -6.050 10.164 -2.091 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.611 8.516 -2.293 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.599 9.874 0.204 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.929 8.747 0.027 1.00 0.33 H new ATOM 227 N ALA A 45 -2.331 8.553 0.224 1.00 0.21 N ATOM 228 CA ALA A 45 -0.953 8.761 0.653 1.00 0.24 C ATOM 229 C ALA A 45 -0.544 7.689 1.643 1.00 0.21 C ATOM 230 O ALA A 45 0.631 7.347 1.764 1.00 0.25 O ATOM 231 CB ALA A 45 -0.768 10.143 1.253 1.00 0.35 C ATOM 0 H ALA A 45 -3.030 9.049 0.777 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.310 8.691 -0.224 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.269 10.269 1.564 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -1.018 10.899 0.509 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.422 10.255 2.118 1.00 0.35 H new ATOM 237 N ALA A 46 -1.528 7.150 2.345 1.00 0.19 N ATOM 238 CA ALA A 46 -1.290 6.047 3.258 1.00 0.24 C ATOM 239 C ALA A 46 -0.936 4.802 2.462 1.00 0.24 C ATOM 240 O ALA A 46 -0.030 4.052 2.818 1.00 0.29 O ATOM 241 CB ALA A 46 -2.515 5.811 4.120 1.00 0.31 C ATOM 0 H ALA A 46 -2.499 7.460 2.299 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.457 6.290 3.917 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.326 4.981 4.801 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.734 6.711 4.695 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.367 5.571 3.484 1.00 0.31 H new ATOM 247 N CYS A 47 -1.643 4.608 1.358 1.00 0.23 N ATOM 248 CA CYS A 47 -1.345 3.519 0.444 1.00 0.31 C ATOM 249 C CYS A 47 -0.063 3.827 -0.329 1.00 0.30 C ATOM 250 O CYS A 47 0.619 2.928 -0.820 1.00 0.39 O ATOM 251 CB CYS A 47 -2.514 3.312 -0.520 1.00 0.39 C ATOM 252 SG CYS A 47 -2.331 1.893 -1.626 1.00 1.02 S ATOM 0 H CYS A 47 -2.429 5.193 1.075 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.198 2.602 1.014 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.429 3.189 0.059 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.636 4.213 -1.122 1.00 0.39 H new ATOM 0 HG CYS A 47 -1.068 1.639 -1.800 1.00 1.02 H new ATOM 258 N LYS A 48 0.262 5.113 -0.413 1.00 0.27 N ATOM 259 CA LYS A 48 1.466 5.567 -1.096 1.00 0.30 C ATOM 260 C LYS A 48 2.694 5.163 -0.287 1.00 0.26 C ATOM 261 O LYS A 48 3.669 4.635 -0.824 1.00 0.31 O ATOM 262 CB LYS A 48 1.428 7.087 -1.275 1.00 0.36 C ATOM 263 CG LYS A 48 2.408 7.613 -2.308 1.00 0.61 C ATOM 264 CD LYS A 48 2.373 9.130 -2.375 1.00 1.43 C ATOM 265 CE LYS A 48 2.968 9.646 -3.674 1.00 1.99 C ATOM 266 NZ LYS A 48 2.090 9.349 -4.839 1.00 2.37 N ATOM 0 H LYS A 48 -0.299 5.865 -0.012 1.00 0.27 H new ATOM 0 HA LYS A 48 1.517 5.102 -2.081 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.419 7.383 -1.563 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.638 7.561 -0.316 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.416 7.280 -2.060 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.167 7.197 -3.286 1.00 0.61 H new ATOM 0 HD2 LYS A 48 1.343 9.475 -2.283 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.925 9.545 -1.531 1.00 1.43 H new ATOM 0 HE2 LYS A 48 3.123 10.722 -3.601 1.00 1.99 H new ATOM 0 HE3 LYS A 48 3.947 9.193 -3.831 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 2.344 9.971 -5.633 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 2.214 8.356 -5.123 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 1.097 9.512 -4.576 1.00 2.37 H new ATOM 280 N ALA A 49 2.628 5.398 1.017 1.00 0.24 N ATOM 281 CA ALA A 49 3.699 4.991 1.916 1.00 0.25 C ATOM 282 C ALA A 49 3.736 3.471 2.033 1.00 0.23 C ATOM 283 O ALA A 49 4.792 2.869 2.211 1.00 0.23 O ATOM 284 CB ALA A 49 3.522 5.633 3.283 1.00 0.31 C ATOM 0 H ALA A 49 1.846 5.867 1.474 1.00 0.24 H new ATOM 0 HA ALA A 49 4.650 5.330 1.504 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.332 5.317 3.941 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.540 6.718 3.180 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.567 5.325 3.709 1.00 0.31 H new ATOM 290 N HIS A 50 2.563 2.864 1.914 1.00 0.32 N ATOM 291 CA HIS A 50 2.427 1.418 1.952 1.00 0.39 C ATOM 292 C HIS A 50 3.117 0.792 0.738 1.00 0.37 C ATOM 293 O HIS A 50 3.722 -0.279 0.828 1.00 0.43 O ATOM 294 CB HIS A 50 0.942 1.061 1.974 1.00 0.51 C ATOM 295 CG HIS A 50 0.650 -0.335 2.417 1.00 0.43 C ATOM 296 ND1 HIS A 50 0.489 -0.701 3.734 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.449 -1.455 1.687 1.00 0.44 C ATOM 298 CE1 HIS A 50 0.202 -2.001 3.768 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.163 -2.513 2.546 1.00 0.58 N ATOM 0 H HIS A 50 1.681 3.361 1.789 1.00 0.32 H new ATOM 0 HA HIS A 50 2.904 1.025 2.850 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.424 1.755 2.635 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.531 1.206 0.975 1.00 0.51 H new ATOM 0 HD1 HIS A 50 0.575 -0.085 4.542 1.00 0.75 H new ATOM 0 HD2 HIS A 50 0.502 -1.519 0.610 1.00 0.44 H new ATOM 0 HE1 HIS A 50 0.024 -2.564 4.672 1.00 0.81 H new ATOM 307 N GLU A 51 3.030 1.482 -0.392 1.00 0.40 N ATOM 308 CA GLU A 51 3.712 1.093 -1.610 1.00 0.51 C ATOM 309 C GLU A 51 5.223 1.070 -1.384 1.00 0.34 C ATOM 310 O GLU A 51 5.939 0.221 -1.919 1.00 0.35 O ATOM 311 CB GLU A 51 3.331 2.108 -2.687 1.00 0.80 C ATOM 312 CG GLU A 51 4.164 2.056 -3.945 1.00 1.63 C ATOM 313 CD GLU A 51 3.805 0.900 -4.851 1.00 2.52 C ATOM 314 OE1 GLU A 51 2.715 0.929 -5.455 1.00 3.27 O ATOM 315 OE2 GLU A 51 4.606 -0.053 -4.949 1.00 2.84 O ATOM 0 H GLU A 51 2.478 2.335 -0.485 1.00 0.40 H new ATOM 0 HA GLU A 51 3.418 0.090 -1.920 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.286 1.953 -2.956 1.00 0.80 H new ATOM 0 HB3 GLU A 51 3.406 3.109 -2.262 1.00 0.80 H new ATOM 0 HG2 GLU A 51 4.041 2.990 -4.493 1.00 1.63 H new ATOM 0 HG3 GLU A 51 5.217 1.982 -3.673 1.00 1.63 H new ATOM 322 N LYS A 52 5.687 1.981 -0.536 1.00 0.31 N ATOM 323 CA LYS A 52 7.111 2.121 -0.250 1.00 0.39 C ATOM 324 C LYS A 52 7.613 1.013 0.669 1.00 0.35 C ATOM 325 O LYS A 52 8.818 0.814 0.807 1.00 0.57 O ATOM 326 CB LYS A 52 7.403 3.479 0.394 1.00 0.51 C ATOM 327 CG LYS A 52 7.133 4.668 -0.514 1.00 0.81 C ATOM 328 CD LYS A 52 7.522 5.972 0.161 1.00 1.63 C ATOM 329 CE LYS A 52 7.351 7.158 -0.771 1.00 2.12 C ATOM 330 NZ LYS A 52 7.785 8.425 -0.129 1.00 2.90 N ATOM 0 H LYS A 52 5.093 2.638 -0.031 1.00 0.31 H new ATOM 0 HA LYS A 52 7.636 2.047 -1.202 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.798 3.579 1.295 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.447 3.504 0.706 1.00 0.51 H new ATOM 0 HG2 LYS A 52 7.693 4.555 -1.443 1.00 0.81 H new ATOM 0 HG3 LYS A 52 6.076 4.694 -0.780 1.00 0.81 H new ATOM 0 HD2 LYS A 52 6.911 6.118 1.052 1.00 1.63 H new ATOM 0 HD3 LYS A 52 8.559 5.916 0.492 1.00 1.63 H new ATOM 0 HE2 LYS A 52 7.929 6.993 -1.680 1.00 2.12 H new ATOM 0 HE3 LYS A 52 6.306 7.240 -1.069 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 7.654 9.214 -0.794 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 7.216 8.594 0.725 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 8.789 8.356 0.132 1.00 2.90 H new ATOM 344 N THR A 53 6.694 0.301 1.308 1.00 0.24 N ATOM 345 CA THR A 53 7.079 -0.760 2.228 1.00 0.38 C ATOM 346 C THR A 53 7.139 -2.110 1.521 1.00 0.35 C ATOM 347 O THR A 53 7.906 -2.990 1.907 1.00 0.49 O ATOM 348 CB THR A 53 6.130 -0.849 3.441 1.00 0.52 C ATOM 349 OG1 THR A 53 4.800 -1.203 3.028 1.00 0.58 O ATOM 350 CG2 THR A 53 6.096 0.478 4.177 1.00 0.58 C ATOM 0 H THR A 53 5.688 0.437 1.208 1.00 0.24 H new ATOM 0 HA THR A 53 8.074 -0.506 2.594 1.00 0.38 H new ATOM 0 HB THR A 53 6.507 -1.625 4.107 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.699 -1.031 2.069 1.00 0.58 H new ATOM 0 HG21 THR A 53 5.423 0.403 5.031 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.098 0.727 4.526 1.00 0.58 H new ATOM 0 HG23 THR A 53 5.742 1.259 3.504 1.00 0.58 H new ATOM 358 N HIS A 54 6.328 -2.272 0.480 1.00 0.25 N ATOM 359 CA HIS A 54 6.352 -3.504 -0.301 1.00 0.32 C ATOM 360 C HIS A 54 7.450 -3.428 -1.350 1.00 0.38 C ATOM 361 O HIS A 54 8.007 -4.447 -1.764 1.00 0.55 O ATOM 362 CB HIS A 54 4.997 -3.777 -0.951 1.00 0.41 C ATOM 363 CG HIS A 54 4.015 -4.456 -0.042 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.651 -5.778 -0.151 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.290 -3.959 0.987 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.728 -6.032 0.788 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.467 -4.958 1.507 1.00 0.87 N ATOM 0 H HIS A 54 5.654 -1.576 0.161 1.00 0.25 H new ATOM 0 HA HIS A 54 6.563 -4.335 0.372 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.571 -2.833 -1.291 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.147 -4.396 -1.836 1.00 0.41 H new ATOM 0 HD1 HIS A 54 4.019 -6.447 -0.827 1.00 0.87 H new ATOM 0 HD2 HIS A 54 3.341 -2.943 1.350 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.258 -6.993 0.936 1.00 0.81 H new ATOM 375 N SER A 55 7.753 -2.212 -1.773 1.00 0.41 N ATOM 376 CA SER A 55 8.912 -1.952 -2.602 1.00 0.54 C ATOM 377 C SER A 55 9.815 -0.965 -1.864 1.00 0.60 C ATOM 378 O SER A 55 9.805 0.231 -2.150 1.00 0.69 O ATOM 379 CB SER A 55 8.487 -1.388 -3.963 1.00 0.68 C ATOM 380 OG SER A 55 9.578 -1.329 -4.868 1.00 1.40 O ATOM 0 H SER A 55 7.203 -1.382 -1.551 1.00 0.41 H new ATOM 0 HA SER A 55 9.453 -2.880 -2.789 1.00 0.54 H new ATOM 0 HB2 SER A 55 7.697 -2.010 -4.385 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.070 -0.390 -3.830 1.00 0.68 H new ATOM 0 HG SER A 55 9.272 -0.967 -5.726 1.00 1.40 H new ATOM 386 N PRO A 56 10.590 -1.464 -0.887 1.00 0.63 N ATOM 387 CA PRO A 56 11.371 -0.617 0.020 1.00 0.77 C ATOM 388 C PRO A 56 12.413 0.229 -0.704 1.00 0.88 C ATOM 389 O PRO A 56 13.319 -0.295 -1.357 1.00 1.01 O ATOM 390 CB PRO A 56 12.063 -1.616 0.956 1.00 0.91 C ATOM 391 CG PRO A 56 11.295 -2.884 0.812 1.00 0.90 C ATOM 392 CD PRO A 56 10.779 -2.893 -0.595 1.00 0.64 C ATOM 0 HA PRO A 56 10.731 0.100 0.534 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.108 -1.755 0.680 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.050 -1.263 1.987 1.00 0.91 H new ATOM 0 HG2 PRO A 56 11.930 -3.749 1.001 1.00 0.90 H new ATOM 0 HG3 PRO A 56 10.475 -2.928 1.529 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.488 -3.355 -1.282 1.00 0.64 H new ATOM 0 HD3 PRO A 56 9.845 -3.449 -0.679 1.00 0.64 H new ATOM 400 N LEU A 57 12.280 1.540 -0.581 1.00 0.96 N ATOM 401 CA LEU A 57 13.282 2.462 -1.104 1.00 1.15 C ATOM 402 C LEU A 57 14.431 2.575 -0.110 1.00 1.21 C ATOM 403 O LEU A 57 15.495 3.114 -0.415 1.00 1.38 O ATOM 404 CB LEU A 57 12.677 3.849 -1.375 1.00 1.38 C ATOM 405 CG LEU A 57 11.668 3.934 -2.518 1.00 1.61 C ATOM 406 CD1 LEU A 57 12.160 3.160 -3.722 1.00 2.15 C ATOM 407 CD2 LEU A 57 10.309 3.445 -2.064 1.00 2.03 C ATOM 0 H LEU A 57 11.488 1.992 -0.124 1.00 0.96 H new ATOM 0 HA LEU A 57 13.652 2.071 -2.052 1.00 1.15 H new ATOM 0 HB2 LEU A 57 12.191 4.195 -0.463 1.00 1.38 H new ATOM 0 HB3 LEU A 57 13.491 4.543 -1.585 1.00 1.38 H new ATOM 0 HG LEU A 57 11.565 4.978 -2.815 1.00 1.61 H new ATOM 0 HD11 LEU A 57 11.427 3.233 -4.526 1.00 2.15 H new ATOM 0 HD12 LEU A 57 13.110 3.576 -4.058 1.00 2.15 H new ATOM 0 HD13 LEU A 57 12.298 2.113 -3.450 1.00 2.15 H new ATOM 0 HD21 LEU A 57 9.603 3.513 -2.892 1.00 2.03 H new ATOM 0 HD22 LEU A 57 10.386 2.408 -1.737 1.00 2.03 H new ATOM 0 HD23 LEU A 57 9.958 4.062 -1.236 1.00 2.03 H new ATOM 419 N LYS A 58 14.199 2.057 1.084 1.00 1.34 N ATOM 420 CA LYS A 58 15.198 2.055 2.134 1.00 1.67 C ATOM 421 C LYS A 58 15.868 0.691 2.204 1.00 1.98 C ATOM 422 O LYS A 58 16.904 0.493 1.534 1.00 2.17 O ATOM 423 CB LYS A 58 14.545 2.389 3.479 1.00 2.01 C ATOM 424 CG LYS A 58 13.904 3.768 3.529 1.00 2.30 C ATOM 425 CD LYS A 58 14.948 4.872 3.502 1.00 2.79 C ATOM 426 CE LYS A 58 14.307 6.247 3.564 1.00 3.12 C ATOM 427 NZ LYS A 58 15.319 7.319 3.724 1.00 3.70 N ATOM 0 H LYS A 58 13.313 1.627 1.351 1.00 1.34 H new ATOM 0 HA LYS A 58 15.951 2.811 1.911 1.00 1.67 H new ATOM 0 HB2 LYS A 58 13.786 1.638 3.699 1.00 2.01 H new ATOM 0 HB3 LYS A 58 15.298 2.321 4.264 1.00 2.01 H new ATOM 0 HG2 LYS A 58 13.227 3.886 2.683 1.00 2.30 H new ATOM 0 HG3 LYS A 58 13.302 3.858 4.433 1.00 2.30 H new ATOM 0 HD2 LYS A 58 15.630 4.749 4.343 1.00 2.79 H new ATOM 0 HD3 LYS A 58 15.544 4.788 2.593 1.00 2.79 H new ATOM 0 HE2 LYS A 58 13.733 6.422 2.654 1.00 3.12 H new ATOM 0 HE3 LYS A 58 13.604 6.283 4.396 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 14.843 8.243 3.762 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 15.850 7.166 4.605 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 15.975 7.301 2.917 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 0.563 -4.462 1.892 1.00 0.92 ZN