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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 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 USER MOD Single : A 47 CYS SG : rot -76:sc= 0.0677 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -161:sc= -0.0955 (180deg=-0.48) USER MOD Single : A 53 THR OG1 : rot -35:sc= 1.27 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -139:sc= -1.11 (180deg=-3.51!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.761 -0.527 -0.105 1.00 2.23 N ATOM 2 CA LYS A 30 -12.522 0.206 0.230 1.00 1.92 C ATOM 3 C LYS A 30 -11.638 0.327 -1.009 1.00 1.43 C ATOM 4 O LYS A 30 -11.250 -0.671 -1.616 1.00 1.68 O ATOM 5 CB LYS A 30 -11.787 -0.511 1.365 1.00 2.43 C ATOM 6 CG LYS A 30 -12.601 -0.573 2.649 1.00 3.14 C ATOM 7 CD LYS A 30 -11.962 -1.473 3.692 1.00 3.64 C ATOM 8 CE LYS A 30 -12.854 -1.612 4.917 1.00 4.48 C ATOM 9 NZ LYS A 30 -12.355 -2.649 5.857 1.00 5.09 N ATOM 0 HA LYS A 30 -12.773 1.212 0.567 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -11.539 -1.524 1.048 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -10.845 0.001 1.562 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -12.710 0.432 3.057 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -13.604 -0.936 2.424 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -11.774 -2.457 3.262 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -10.996 -1.064 3.987 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -12.912 -0.654 5.433 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -13.866 -1.866 4.601 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -12.992 -2.710 6.677 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -12.323 -3.569 5.374 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -11.400 -2.394 6.180 1.00 5.09 H new ATOM 23 N PRO A 31 -11.314 1.582 -1.378 1.00 1.18 N ATOM 24 CA PRO A 31 -10.701 1.929 -2.673 1.00 1.26 C ATOM 25 C PRO A 31 -9.304 1.351 -2.878 1.00 1.06 C ATOM 26 O PRO A 31 -9.022 0.754 -3.916 1.00 1.47 O ATOM 27 CB PRO A 31 -10.632 3.464 -2.647 1.00 1.70 C ATOM 28 CG PRO A 31 -11.547 3.887 -1.548 1.00 1.85 C ATOM 29 CD PRO A 31 -11.521 2.777 -0.544 1.00 1.52 C ATOM 0 HA PRO A 31 -11.288 1.515 -3.493 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -9.614 3.808 -2.464 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -10.944 3.887 -3.602 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -11.215 4.825 -1.102 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -12.557 4.052 -1.922 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -10.718 2.907 0.181 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -12.453 2.720 0.019 1.00 1.52 H new ATOM 37 N PHE A 32 -8.429 1.524 -1.903 1.00 0.64 N ATOM 38 CA PHE A 32 -7.048 1.103 -2.065 1.00 0.51 C ATOM 39 C PHE A 32 -6.865 -0.309 -1.535 1.00 0.49 C ATOM 40 O PHE A 32 -6.455 -0.513 -0.395 1.00 0.67 O ATOM 41 CB PHE A 32 -6.098 2.085 -1.376 1.00 0.47 C ATOM 42 CG PHE A 32 -6.182 3.475 -1.937 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.443 3.835 -3.052 1.00 0.89 C ATOM 44 CD2 PHE A 32 -6.997 4.425 -1.344 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.513 5.115 -3.564 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.072 5.707 -1.851 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.350 6.040 -2.990 1.00 1.68 C ATOM 0 H PHE A 32 -8.646 1.948 -1.001 1.00 0.64 H new ATOM 0 HA PHE A 32 -6.804 1.101 -3.127 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.326 2.115 -0.310 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.075 1.721 -1.473 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.804 3.105 -3.527 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.581 4.160 -0.475 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -4.909 5.389 -4.416 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.689 6.448 -1.364 1.00 1.69 H new ATOM 0 HZ PHE A 32 -6.447 7.025 -3.423 1.00 1.68 H new ATOM 57 N SER A 33 -7.202 -1.278 -2.372 1.00 0.69 N ATOM 58 CA SER A 33 -7.132 -2.676 -1.999 1.00 0.73 C ATOM 59 C SER A 33 -5.720 -3.221 -2.204 1.00 0.80 C ATOM 60 O SER A 33 -5.321 -3.548 -3.322 1.00 1.06 O ATOM 61 CB SER A 33 -8.143 -3.472 -2.828 1.00 0.83 C ATOM 62 OG SER A 33 -9.434 -2.880 -2.749 1.00 1.39 O ATOM 0 H SER A 33 -7.530 -1.115 -3.324 1.00 0.69 H new ATOM 0 HA SER A 33 -7.376 -2.776 -0.941 1.00 0.73 H new ATOM 0 HB2 SER A 33 -7.818 -3.511 -3.868 1.00 0.83 H new ATOM 0 HB3 SER A 33 -8.186 -4.500 -2.469 1.00 0.83 H new ATOM 0 HG SER A 33 -10.066 -3.401 -3.286 1.00 1.39 H new ATOM 68 N CYS A 34 -4.972 -3.304 -1.119 1.00 0.68 N ATOM 69 CA CYS A 34 -3.623 -3.843 -1.151 1.00 0.74 C ATOM 70 C CYS A 34 -3.695 -5.353 -0.962 1.00 0.63 C ATOM 71 O CYS A 34 -3.454 -5.876 0.126 1.00 0.67 O ATOM 72 CB CYS A 34 -2.796 -3.202 -0.046 1.00 0.78 C ATOM 73 SG CYS A 34 -1.104 -2.801 -0.504 1.00 0.93 S ATOM 0 H CYS A 34 -5.280 -3.002 -0.195 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.149 -3.625 -2.108 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -3.295 -2.289 0.279 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.775 -3.876 0.810 1.00 0.78 H new ATOM 78 N ARG A 35 -4.013 -6.043 -2.040 1.00 0.74 N ATOM 79 CA ARG A 35 -4.404 -7.444 -1.983 1.00 0.80 C ATOM 80 C ARG A 35 -3.252 -8.374 -1.618 1.00 0.65 C ATOM 81 O ARG A 35 -3.482 -9.451 -1.064 1.00 0.74 O ATOM 82 CB ARG A 35 -5.021 -7.858 -3.316 1.00 1.19 C ATOM 83 CG ARG A 35 -6.402 -7.266 -3.544 1.00 1.95 C ATOM 84 CD ARG A 35 -6.909 -7.554 -4.944 1.00 2.45 C ATOM 85 NE ARG A 35 -6.186 -6.789 -5.957 1.00 3.17 N ATOM 86 CZ ARG A 35 -6.310 -6.987 -7.266 1.00 3.95 C ATOM 87 NH1 ARG A 35 -7.085 -7.962 -7.724 1.00 4.08 N ATOM 88 NH2 ARG A 35 -5.648 -6.211 -8.115 1.00 4.92 N ATOM 0 H ARG A 35 -4.009 -5.651 -2.982 1.00 0.74 H new ATOM 0 HA ARG A 35 -5.139 -7.540 -1.184 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -4.361 -7.548 -4.127 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -5.087 -8.945 -3.357 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -7.099 -7.675 -2.813 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -6.368 -6.188 -3.383 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -6.808 -8.619 -5.154 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -7.971 -7.317 -5.001 1.00 2.45 H new ATOM 0 HE ARG A 35 -5.548 -6.059 -5.641 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -7.588 -8.563 -7.071 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -7.177 -8.111 -8.729 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -5.047 -5.466 -7.763 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -5.740 -6.360 -9.120 1.00 4.92 H new ATOM 102 N GLU A 36 -2.020 -7.972 -1.902 1.00 0.65 N ATOM 103 CA GLU A 36 -0.888 -8.844 -1.617 1.00 0.71 C ATOM 104 C GLU A 36 -0.645 -8.952 -0.110 1.00 0.60 C ATOM 105 O GLU A 36 -0.079 -9.940 0.353 1.00 0.70 O ATOM 106 CB GLU A 36 0.392 -8.408 -2.350 1.00 0.98 C ATOM 107 CG GLU A 36 1.171 -7.293 -1.672 1.00 0.90 C ATOM 108 CD GLU A 36 0.432 -5.984 -1.678 1.00 1.75 C ATOM 109 OE1 GLU A 36 -0.348 -5.745 -0.740 1.00 2.64 O ATOM 110 OE2 GLU A 36 0.638 -5.179 -2.595 1.00 2.03 O ATOM 0 H GLU A 36 -1.782 -7.072 -2.319 1.00 0.65 H new ATOM 0 HA GLU A 36 -1.149 -9.832 -1.998 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.045 -9.274 -2.457 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.125 -8.085 -3.356 1.00 0.98 H new ATOM 0 HG2 GLU A 36 1.386 -7.579 -0.643 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.130 -7.167 -2.175 1.00 0.90 H new ATOM 117 N CYS A 37 -1.070 -7.948 0.665 1.00 0.52 N ATOM 118 CA CYS A 37 -0.963 -8.054 2.117 1.00 0.55 C ATOM 119 C CYS A 37 -2.346 -8.082 2.762 1.00 0.43 C ATOM 120 O CYS A 37 -2.476 -8.120 3.987 1.00 0.52 O ATOM 121 CB CYS A 37 -0.119 -6.920 2.696 1.00 0.69 C ATOM 122 SG CYS A 37 -0.778 -5.272 2.398 1.00 0.89 S ATOM 0 H CYS A 37 -1.479 -7.079 0.321 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.459 -8.994 2.345 1.00 0.55 H new ATOM 0 HB2 CYS A 37 -0.021 -7.069 3.771 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.884 -6.978 2.273 1.00 0.69 H new ATOM 127 N SER A 38 -3.366 -8.057 1.908 1.00 0.37 N ATOM 128 CA SER A 38 -4.768 -8.150 2.323 1.00 0.40 C ATOM 129 C SER A 38 -5.206 -6.937 3.144 1.00 0.32 C ATOM 130 O SER A 38 -6.103 -7.035 3.978 1.00 0.45 O ATOM 131 CB SER A 38 -5.015 -9.444 3.104 1.00 0.59 C ATOM 132 OG SER A 38 -4.699 -10.581 2.313 1.00 1.35 O ATOM 0 H SER A 38 -3.244 -7.971 0.899 1.00 0.37 H new ATOM 0 HA SER A 38 -5.373 -8.164 1.416 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.410 -9.447 4.011 1.00 0.59 H new ATOM 0 HB3 SER A 38 -6.058 -9.492 3.416 1.00 0.59 H new ATOM 0 HG SER A 38 -4.862 -11.396 2.832 1.00 1.35 H new ATOM 138 N LYS A 39 -4.571 -5.798 2.906 1.00 0.24 N ATOM 139 CA LYS A 39 -4.968 -4.556 3.557 1.00 0.30 C ATOM 140 C LYS A 39 -5.784 -3.691 2.605 1.00 0.34 C ATOM 141 O LYS A 39 -5.775 -3.910 1.395 1.00 0.62 O ATOM 142 CB LYS A 39 -3.742 -3.779 4.040 1.00 0.43 C ATOM 143 CG LYS A 39 -3.056 -4.392 5.252 1.00 1.14 C ATOM 144 CD LYS A 39 -3.978 -4.408 6.462 1.00 1.45 C ATOM 145 CE LYS A 39 -3.243 -4.849 7.718 1.00 2.19 C ATOM 146 NZ LYS A 39 -4.145 -4.933 8.899 1.00 2.95 N ATOM 0 H LYS A 39 -3.780 -5.707 2.268 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.583 -4.811 4.420 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -3.023 -3.712 3.224 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -4.043 -2.760 4.283 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.742 -5.409 5.018 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -2.155 -3.826 5.487 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -4.397 -3.413 6.615 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.815 -5.081 6.274 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -2.783 -5.822 7.545 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -2.436 -4.148 7.929 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -3.600 -5.237 9.731 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -4.565 -3.999 9.082 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -4.901 -5.621 8.710 1.00 2.95 H new ATOM 160 N ALA A 40 -6.490 -2.713 3.147 1.00 0.27 N ATOM 161 CA ALA A 40 -7.213 -1.754 2.328 1.00 0.30 C ATOM 162 C ALA A 40 -7.137 -0.374 2.952 1.00 0.27 C ATOM 163 O ALA A 40 -7.313 -0.218 4.156 1.00 0.46 O ATOM 164 CB ALA A 40 -8.662 -2.175 2.146 1.00 0.44 C ATOM 0 H ALA A 40 -6.578 -2.562 4.152 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.746 -1.723 1.344 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -9.180 -1.440 1.530 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.699 -3.149 1.658 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -9.148 -2.238 3.120 1.00 0.44 H new ATOM 170 N PHE A 41 -6.860 0.623 2.135 1.00 0.21 N ATOM 171 CA PHE A 41 -6.724 1.984 2.623 1.00 0.22 C ATOM 172 C PHE A 41 -7.739 2.902 1.959 1.00 0.26 C ATOM 173 O PHE A 41 -8.230 2.617 0.864 1.00 0.40 O ATOM 174 CB PHE A 41 -5.307 2.505 2.358 1.00 0.31 C ATOM 175 CG PHE A 41 -4.225 1.653 2.962 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.799 1.869 4.263 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.643 0.631 2.231 1.00 0.69 C ATOM 178 CE1 PHE A 41 -2.812 1.080 4.820 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.656 -0.160 2.783 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.240 0.065 4.080 1.00 0.96 C ATOM 0 H PHE A 41 -6.724 0.518 1.130 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.910 1.977 3.697 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -5.148 2.568 1.281 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.222 3.517 2.753 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.243 2.662 4.847 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.966 0.451 1.216 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -2.488 1.257 5.835 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -2.210 -0.953 2.202 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.468 -0.552 4.515 1.00 0.96 H new ATOM 190 N SER A 42 -8.071 3.983 2.640 1.00 0.32 N ATOM 191 CA SER A 42 -8.929 5.012 2.075 1.00 0.42 C ATOM 192 C SER A 42 -8.116 6.278 1.821 1.00 0.33 C ATOM 193 O SER A 42 -8.578 7.218 1.168 1.00 0.43 O ATOM 194 CB SER A 42 -10.095 5.302 3.018 1.00 0.62 C ATOM 195 OG SER A 42 -10.793 4.109 3.343 1.00 1.65 O ATOM 0 H SER A 42 -7.758 4.173 3.592 1.00 0.32 H new ATOM 0 HA SER A 42 -9.335 4.660 1.127 1.00 0.42 H new ATOM 0 HB2 SER A 42 -9.723 5.770 3.929 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.778 6.012 2.551 1.00 0.62 H new ATOM 0 HG SER A 42 -11.534 4.318 3.949 1.00 1.65 H new ATOM 201 N ASP A 43 -6.891 6.283 2.337 1.00 0.22 N ATOM 202 CA ASP A 43 -5.988 7.417 2.192 1.00 0.20 C ATOM 203 C ASP A 43 -4.959 7.125 1.110 1.00 0.16 C ATOM 204 O ASP A 43 -4.204 6.155 1.203 1.00 0.16 O ATOM 205 CB ASP A 43 -5.267 7.712 3.512 1.00 0.26 C ATOM 206 CG ASP A 43 -6.200 8.154 4.619 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.769 7.284 5.307 1.00 1.28 O ATOM 208 OD2 ASP A 43 -6.359 9.375 4.816 1.00 1.54 O ATOM 0 H ASP A 43 -6.498 5.504 2.865 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.579 8.289 1.912 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.732 6.818 3.833 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.520 8.488 3.344 1.00 0.26 H new ATOM 213 N PRO A 44 -4.923 7.963 0.064 1.00 0.23 N ATOM 214 CA PRO A 44 -4.008 7.790 -1.070 1.00 0.27 C ATOM 215 C PRO A 44 -2.539 7.846 -0.665 1.00 0.22 C ATOM 216 O PRO A 44 -1.698 7.202 -1.289 1.00 0.26 O ATOM 217 CB PRO A 44 -4.345 8.966 -1.997 1.00 0.38 C ATOM 218 CG PRO A 44 -5.703 9.414 -1.578 1.00 0.52 C ATOM 219 CD PRO A 44 -5.786 9.145 -0.106 1.00 0.33 C ATOM 0 HA PRO A 44 -4.136 6.811 -1.532 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.616 9.770 -1.895 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.336 8.659 -3.043 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -5.848 10.473 -1.791 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.478 8.871 -2.119 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.430 9.992 0.480 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.810 8.946 0.211 1.00 0.33 H new ATOM 227 N ALA A 45 -2.232 8.596 0.388 1.00 0.21 N ATOM 228 CA ALA A 45 -0.851 8.750 0.830 1.00 0.24 C ATOM 229 C ALA A 45 -0.489 7.655 1.816 1.00 0.21 C ATOM 230 O ALA A 45 0.680 7.309 1.981 1.00 0.25 O ATOM 231 CB ALA A 45 -0.623 10.122 1.445 1.00 0.35 C ATOM 0 H ALA A 45 -2.916 9.104 0.948 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.203 8.663 -0.042 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.415 10.209 1.766 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.840 10.893 0.706 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.280 10.249 2.305 1.00 0.35 H new ATOM 237 N ALA A 46 -1.503 7.100 2.462 1.00 0.19 N ATOM 238 CA ALA A 46 -1.300 5.973 3.352 1.00 0.24 C ATOM 239 C ALA A 46 -0.928 4.747 2.535 1.00 0.24 C ATOM 240 O ALA A 46 -0.040 3.981 2.905 1.00 0.29 O ATOM 241 CB ALA A 46 -2.548 5.721 4.175 1.00 0.31 C ATOM 0 H ALA A 46 -2.471 7.412 2.385 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.486 6.195 4.042 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.381 4.872 4.838 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.777 6.606 4.769 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.384 5.503 3.511 1.00 0.31 H new ATOM 247 N CYS A 47 -1.605 4.589 1.405 1.00 0.23 N ATOM 248 CA CYS A 47 -1.275 3.541 0.455 1.00 0.31 C ATOM 249 C CYS A 47 0.075 3.842 -0.188 1.00 0.30 C ATOM 250 O CYS A 47 0.850 2.942 -0.471 1.00 0.39 O ATOM 251 CB CYS A 47 -2.367 3.434 -0.613 1.00 0.39 C ATOM 252 SG CYS A 47 -2.097 2.120 -1.821 1.00 1.02 S ATOM 0 H CYS A 47 -2.390 5.178 1.125 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.213 2.587 0.978 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.325 3.268 -0.121 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.439 4.386 -1.139 1.00 0.39 H new ATOM 0 HG CYS A 47 -1.185 2.491 -2.669 1.00 1.02 H new ATOM 258 N LYS A 48 0.354 5.130 -0.366 1.00 0.27 N ATOM 259 CA LYS A 48 1.587 5.594 -0.994 1.00 0.30 C ATOM 260 C LYS A 48 2.794 5.183 -0.159 1.00 0.26 C ATOM 261 O LYS A 48 3.808 4.718 -0.688 1.00 0.31 O ATOM 262 CB LYS A 48 1.527 7.118 -1.133 1.00 0.36 C ATOM 263 CG LYS A 48 2.757 7.760 -1.749 1.00 0.61 C ATOM 264 CD LYS A 48 2.617 9.272 -1.742 1.00 1.43 C ATOM 265 CE LYS A 48 3.800 9.969 -2.388 1.00 1.99 C ATOM 266 NZ LYS A 48 3.630 11.446 -2.378 1.00 2.37 N ATOM 0 H LYS A 48 -0.270 5.883 -0.078 1.00 0.27 H new ATOM 0 HA LYS A 48 1.689 5.141 -1.980 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.659 7.378 -1.739 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.367 7.551 -0.146 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.647 7.467 -1.192 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.889 7.404 -2.771 1.00 0.61 H new ATOM 0 HD2 LYS A 48 1.704 9.551 -2.267 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.512 9.619 -0.714 1.00 1.43 H new ATOM 0 HE2 LYS A 48 4.715 9.703 -1.859 1.00 1.99 H new ATOM 0 HE3 LYS A 48 3.913 9.621 -3.415 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 4.455 11.893 -2.826 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 2.770 11.700 -2.904 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 3.546 11.779 -1.396 1.00 2.37 H new ATOM 280 N ALA A 49 2.667 5.346 1.151 1.00 0.24 N ATOM 281 CA ALA A 49 3.728 4.967 2.073 1.00 0.25 C ATOM 282 C ALA A 49 3.841 3.448 2.147 1.00 0.23 C ATOM 283 O ALA A 49 4.937 2.886 2.132 1.00 0.23 O ATOM 284 CB ALA A 49 3.463 5.552 3.454 1.00 0.31 C ATOM 0 H ALA A 49 1.839 5.738 1.599 1.00 0.24 H new ATOM 0 HA ALA A 49 4.673 5.368 1.706 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.264 5.260 4.133 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.422 6.639 3.387 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.512 5.176 3.832 1.00 0.31 H new ATOM 290 N HIS A 50 2.686 2.799 2.196 1.00 0.32 N ATOM 291 CA HIS A 50 2.606 1.344 2.249 1.00 0.39 C ATOM 292 C HIS A 50 3.226 0.727 0.992 1.00 0.37 C ATOM 293 O HIS A 50 3.943 -0.271 1.068 1.00 0.43 O ATOM 294 CB HIS A 50 1.140 0.927 2.403 1.00 0.51 C ATOM 295 CG HIS A 50 0.914 -0.550 2.471 1.00 0.43 C ATOM 296 ND1 HIS A 50 0.986 -1.293 3.626 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.566 -1.410 1.492 1.00 0.44 C ATOM 298 CE1 HIS A 50 0.681 -2.560 3.320 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.415 -2.690 2.025 1.00 0.58 N ATOM 0 H HIS A 50 1.778 3.265 2.200 1.00 0.32 H new ATOM 0 HA HIS A 50 3.170 0.978 3.107 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.740 1.384 3.308 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.572 1.330 1.564 1.00 0.51 H new ATOM 0 HD1 HIS A 50 1.229 -0.941 4.552 1.00 0.75 H new ATOM 0 HD2 HIS A 50 0.426 -1.148 0.454 1.00 0.44 H new ATOM 0 HE1 HIS A 50 0.655 -3.371 4.033 1.00 0.81 H new ATOM 307 N GLU A 51 2.956 1.339 -0.157 1.00 0.40 N ATOM 308 CA GLU A 51 3.561 0.929 -1.423 1.00 0.51 C ATOM 309 C GLU A 51 5.081 0.944 -1.329 1.00 0.34 C ATOM 310 O GLU A 51 5.759 0.070 -1.863 1.00 0.35 O ATOM 311 CB GLU A 51 3.117 1.863 -2.549 1.00 0.80 C ATOM 312 CG GLU A 51 1.699 1.613 -3.032 1.00 1.63 C ATOM 313 CD GLU A 51 1.288 2.561 -4.139 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.804 2.427 -5.269 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.454 3.454 -3.884 1.00 3.27 O ATOM 0 H GLU A 51 2.316 2.129 -0.239 1.00 0.40 H new ATOM 0 HA GLU A 51 3.230 -0.087 -1.639 1.00 0.51 H new ATOM 0 HB2 GLU A 51 3.197 2.894 -2.205 1.00 0.80 H new ATOM 0 HB3 GLU A 51 3.802 1.753 -3.390 1.00 0.80 H new ATOM 0 HG2 GLU A 51 1.616 0.586 -3.388 1.00 1.63 H new ATOM 0 HG3 GLU A 51 1.010 1.717 -2.194 1.00 1.63 H new ATOM 322 N LYS A 52 5.603 1.928 -0.616 1.00 0.31 N ATOM 323 CA LYS A 52 7.044 2.117 -0.507 1.00 0.39 C ATOM 324 C LYS A 52 7.676 1.155 0.494 1.00 0.35 C ATOM 325 O LYS A 52 8.893 1.151 0.678 1.00 0.57 O ATOM 326 CB LYS A 52 7.364 3.563 -0.136 1.00 0.51 C ATOM 327 CG LYS A 52 7.072 4.540 -1.260 1.00 0.81 C ATOM 328 CD LYS A 52 7.887 4.201 -2.497 1.00 1.63 C ATOM 329 CE LYS A 52 7.460 5.026 -3.695 1.00 2.12 C ATOM 330 NZ LYS A 52 6.043 4.770 -4.061 1.00 2.90 N ATOM 0 H LYS A 52 5.049 2.612 -0.101 1.00 0.31 H new ATOM 0 HA LYS A 52 7.476 1.896 -1.483 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.784 3.844 0.743 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.416 3.638 0.139 1.00 0.51 H new ATOM 0 HG2 LYS A 52 6.009 4.516 -1.502 1.00 0.81 H new ATOM 0 HG3 LYS A 52 7.302 5.555 -0.935 1.00 0.81 H new ATOM 0 HD2 LYS A 52 8.944 4.374 -2.295 1.00 1.63 H new ATOM 0 HD3 LYS A 52 7.775 3.141 -2.727 1.00 1.63 H new ATOM 0 HE2 LYS A 52 7.593 6.085 -3.474 1.00 2.12 H new ATOM 0 HE3 LYS A 52 8.103 4.794 -4.544 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 5.875 5.081 -5.039 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 5.843 3.753 -3.982 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 5.418 5.297 -3.418 1.00 2.90 H new ATOM 344 N THR A 53 6.858 0.345 1.148 1.00 0.24 N ATOM 345 CA THR A 53 7.386 -0.730 1.974 1.00 0.38 C ATOM 346 C THR A 53 7.439 -2.024 1.166 1.00 0.35 C ATOM 347 O THR A 53 8.297 -2.879 1.395 1.00 0.49 O ATOM 348 CB THR A 53 6.566 -0.944 3.263 1.00 0.52 C ATOM 349 OG1 THR A 53 5.266 -1.466 2.957 1.00 0.58 O ATOM 350 CG2 THR A 53 6.423 0.364 4.024 1.00 0.58 C ATOM 0 H THR A 53 5.840 0.409 1.124 1.00 0.24 H new ATOM 0 HA THR A 53 8.391 -0.441 2.280 1.00 0.38 H new ATOM 0 HB THR A 53 7.098 -1.664 3.885 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.951 -1.084 2.112 1.00 0.58 H new ATOM 0 HG21 THR A 53 5.842 0.196 4.931 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.411 0.740 4.291 1.00 0.58 H new ATOM 0 HG23 THR A 53 5.913 1.096 3.397 1.00 0.58 H new ATOM 358 N HIS A 54 6.525 -2.149 0.204 1.00 0.25 N ATOM 359 CA HIS A 54 6.538 -3.277 -0.719 1.00 0.32 C ATOM 360 C HIS A 54 7.635 -3.067 -1.749 1.00 0.38 C ATOM 361 O HIS A 54 8.311 -4.009 -2.165 1.00 0.55 O ATOM 362 CB HIS A 54 5.186 -3.438 -1.418 1.00 0.41 C ATOM 363 CG HIS A 54 4.076 -3.835 -0.496 1.00 0.52 C ATOM 364 ND1 HIS A 54 4.156 -4.889 0.390 1.00 0.87 N ATOM 365 CD2 HIS A 54 2.841 -3.295 -0.329 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.992 -4.958 1.048 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.168 -4.012 0.655 1.00 0.87 N ATOM 0 H HIS A 54 5.769 -1.483 0.046 1.00 0.25 H new ATOM 0 HA HIS A 54 6.730 -4.188 -0.153 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.924 -2.498 -1.904 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.280 -4.188 -2.203 1.00 0.41 H new ATOM 0 HD1 HIS A 54 4.958 -5.505 0.521 1.00 0.87 H new ATOM 0 HD2 HIS A 54 2.446 -2.448 -0.871 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.760 -5.695 1.803 1.00 0.81 H new ATOM 375 N SER A 55 7.799 -1.819 -2.153 1.00 0.41 N ATOM 376 CA SER A 55 8.897 -1.420 -3.011 1.00 0.54 C ATOM 377 C SER A 55 9.807 -0.461 -2.244 1.00 0.60 C ATOM 378 O SER A 55 9.735 0.757 -2.428 1.00 0.69 O ATOM 379 CB SER A 55 8.356 -0.753 -4.277 1.00 0.68 C ATOM 380 OG SER A 55 7.305 -1.519 -4.846 1.00 1.40 O ATOM 0 H SER A 55 7.174 -1.055 -1.895 1.00 0.41 H new ATOM 0 HA SER A 55 9.471 -2.298 -3.307 1.00 0.54 H new ATOM 0 HB2 SER A 55 7.994 0.247 -4.039 1.00 0.68 H new ATOM 0 HB3 SER A 55 9.160 -0.637 -5.003 1.00 0.68 H new ATOM 0 HG SER A 55 6.974 -1.072 -5.653 1.00 1.40 H new ATOM 386 N PRO A 56 10.671 -1.005 -1.365 1.00 0.63 N ATOM 387 CA PRO A 56 11.493 -0.204 -0.449 1.00 0.77 C ATOM 388 C PRO A 56 12.476 0.698 -1.184 1.00 0.88 C ATOM 389 O PRO A 56 12.892 0.405 -2.308 1.00 1.01 O ATOM 390 CB PRO A 56 12.254 -1.253 0.374 1.00 0.91 C ATOM 391 CG PRO A 56 11.501 -2.523 0.179 1.00 0.90 C ATOM 392 CD PRO A 56 10.934 -2.444 -1.204 1.00 0.64 C ATOM 0 HA PRO A 56 10.880 0.467 0.152 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.285 -1.350 0.032 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.292 -0.975 1.427 1.00 0.91 H new ATOM 0 HG2 PRO A 56 12.156 -3.388 0.286 1.00 0.90 H new ATOM 0 HG3 PRO A 56 10.710 -2.628 0.922 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.637 -2.813 -1.951 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.024 -3.035 -1.303 1.00 0.64 H new ATOM 400 N LEU A 57 12.842 1.793 -0.537 1.00 0.96 N ATOM 401 CA LEU A 57 13.790 2.743 -1.098 1.00 1.15 C ATOM 402 C LEU A 57 15.176 2.436 -0.563 1.00 1.21 C ATOM 403 O LEU A 57 16.171 2.501 -1.283 1.00 1.38 O ATOM 404 CB LEU A 57 13.396 4.180 -0.743 1.00 1.38 C ATOM 405 CG LEU A 57 12.027 4.636 -1.240 1.00 1.61 C ATOM 406 CD1 LEU A 57 10.937 4.165 -0.300 1.00 2.15 C ATOM 407 CD2 LEU A 57 11.997 6.146 -1.384 1.00 2.03 C ATOM 0 H LEU A 57 12.493 2.048 0.387 1.00 0.96 H new ATOM 0 HA LEU A 57 13.785 2.650 -2.184 1.00 1.15 H new ATOM 0 HB2 LEU A 57 13.422 4.286 0.342 1.00 1.38 H new ATOM 0 HB3 LEU A 57 14.151 4.854 -1.147 1.00 1.38 H new ATOM 0 HG LEU A 57 11.846 4.193 -2.219 1.00 1.61 H new ATOM 0 HD11 LEU A 57 9.968 4.499 -0.670 1.00 2.15 H new ATOM 0 HD12 LEU A 57 10.949 3.076 -0.246 1.00 2.15 H new ATOM 0 HD13 LEU A 57 11.109 4.580 0.693 1.00 2.15 H new ATOM 0 HD21 LEU A 57 11.015 6.458 -1.739 1.00 2.03 H new ATOM 0 HD22 LEU A 57 12.197 6.608 -0.417 1.00 2.03 H new ATOM 0 HD23 LEU A 57 12.758 6.458 -2.099 1.00 2.03 H new ATOM 419 N LYS A 58 15.218 2.100 0.715 1.00 1.34 N ATOM 420 CA LYS A 58 16.439 1.649 1.353 1.00 1.67 C ATOM 421 C LYS A 58 16.485 0.129 1.331 1.00 1.98 C ATOM 422 O LYS A 58 15.752 -0.497 2.122 1.00 2.17 O ATOM 423 CB LYS A 58 16.526 2.169 2.792 1.00 2.01 C ATOM 424 CG LYS A 58 17.748 1.673 3.555 1.00 2.30 C ATOM 425 CD LYS A 58 19.062 2.081 2.892 1.00 2.79 C ATOM 426 CE LYS A 58 19.378 3.560 3.084 1.00 3.12 C ATOM 427 NZ LYS A 58 18.537 4.447 2.233 1.00 3.70 N ATOM 0 H LYS A 58 14.409 2.132 1.336 1.00 1.34 H new ATOM 0 HA LYS A 58 17.294 2.044 0.805 1.00 1.67 H new ATOM 0 HB2 LYS A 58 16.539 3.259 2.774 1.00 2.01 H new ATOM 0 HB3 LYS A 58 15.627 1.870 3.331 1.00 2.01 H new ATOM 0 HG2 LYS A 58 17.721 2.066 4.571 1.00 2.30 H new ATOM 0 HG3 LYS A 58 17.707 0.587 3.632 1.00 2.30 H new ATOM 0 HD2 LYS A 58 19.874 1.483 3.304 1.00 2.79 H new ATOM 0 HD3 LYS A 58 19.012 1.859 1.826 1.00 2.79 H new ATOM 0 HE2 LYS A 58 19.232 3.825 4.131 1.00 3.12 H new ATOM 0 HE3 LYS A 58 20.429 3.735 2.855 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 19.123 5.214 1.846 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 18.129 3.894 1.452 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 17.770 4.853 2.806 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 0.202 -4.409 0.493 1.00 0.92 ZN