USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=9 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= 0.0471 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 -130:sc= -0.931 USER MOD Single : A 48 LYS NZ :NH3+ 163:sc= -0.0452 (180deg=-0.355) USER MOD Single : A 52 LYS NZ :NH3+ 174:sc= 0.204 (180deg=0.125) USER MOD Single : A 53 THR OG1 : rot -45:sc= 1.15 USER MOD Single : A 55 SER OG : rot 49:sc= 0.301 USER MOD Single : A 58 LYS NZ :NH3+ 168:sc= -0.0335 (180deg=-0.221) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.255 -0.789 -1.904 1.00 2.23 N ATOM 2 CA LYS A 30 -12.398 0.113 -1.106 1.00 1.92 C ATOM 3 C LYS A 30 -11.407 0.824 -2.021 1.00 1.43 C ATOM 4 O LYS A 30 -10.837 0.196 -2.916 1.00 1.68 O ATOM 5 CB LYS A 30 -11.648 -0.673 -0.027 1.00 2.43 C ATOM 6 CG LYS A 30 -12.558 -1.260 1.042 1.00 3.14 C ATOM 7 CD LYS A 30 -11.776 -2.086 2.049 1.00 3.64 C ATOM 8 CE LYS A 30 -12.680 -2.643 3.138 1.00 4.48 C ATOM 9 NZ LYS A 30 -11.940 -3.540 4.068 1.00 5.09 N ATOM 0 HA LYS A 30 -13.029 0.854 -0.615 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -11.089 -1.480 -0.500 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -10.919 -0.017 0.448 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -13.080 -0.455 1.558 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -13.318 -1.883 0.571 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -11.275 -2.907 1.536 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -10.998 -1.470 2.500 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -13.120 -1.820 3.701 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -13.503 -3.193 2.681 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -12.591 -3.899 4.795 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -11.541 -4.339 3.535 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -11.170 -3.009 4.524 1.00 5.09 H new ATOM 23 N PRO A 31 -11.208 2.139 -1.822 1.00 1.18 N ATOM 24 CA PRO A 31 -10.437 2.993 -2.739 1.00 1.26 C ATOM 25 C PRO A 31 -9.083 2.403 -3.133 1.00 1.06 C ATOM 26 O PRO A 31 -8.760 2.312 -4.324 1.00 1.47 O ATOM 27 CB PRO A 31 -10.243 4.302 -1.954 1.00 1.70 C ATOM 28 CG PRO A 31 -10.724 4.023 -0.567 1.00 1.85 C ATOM 29 CD PRO A 31 -11.719 2.906 -0.685 1.00 1.52 C ATOM 0 HA PRO A 31 -10.964 3.118 -3.685 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -9.196 4.604 -1.951 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -10.808 5.117 -2.407 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -9.896 3.739 0.082 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -11.184 4.909 -0.129 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -11.762 2.304 0.223 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -12.727 3.279 -0.868 1.00 1.52 H new ATOM 37 N PHE A 32 -8.304 1.994 -2.142 1.00 0.64 N ATOM 38 CA PHE A 32 -6.985 1.438 -2.392 1.00 0.51 C ATOM 39 C PHE A 32 -6.836 0.085 -1.711 1.00 0.49 C ATOM 40 O PHE A 32 -6.305 -0.015 -0.606 1.00 0.67 O ATOM 41 CB PHE A 32 -5.895 2.397 -1.908 1.00 0.47 C ATOM 42 CG PHE A 32 -5.925 3.734 -2.591 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.321 3.913 -3.825 1.00 0.89 C ATOM 44 CD2 PHE A 32 -6.549 4.817 -1.990 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.339 5.146 -4.447 1.00 1.27 C ATOM 46 CE2 PHE A 32 -6.572 6.051 -2.610 1.00 1.69 C ATOM 47 CZ PHE A 32 -5.998 6.201 -3.869 1.00 1.68 C ATOM 0 H PHE A 32 -8.564 2.037 -1.157 1.00 0.64 H new ATOM 0 HA PHE A 32 -6.873 1.300 -3.467 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.003 2.545 -0.833 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -4.920 1.937 -2.070 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.831 3.079 -4.306 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.022 4.694 -1.027 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -4.833 5.280 -5.391 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.033 6.896 -2.120 1.00 1.69 H new ATOM 0 HZ PHE A 32 -6.071 7.145 -4.389 1.00 1.68 H new ATOM 57 N SER A 33 -7.332 -0.946 -2.369 1.00 0.69 N ATOM 58 CA SER A 33 -7.219 -2.302 -1.870 1.00 0.73 C ATOM 59 C SER A 33 -5.985 -2.991 -2.454 1.00 0.80 C ATOM 60 O SER A 33 -5.687 -2.864 -3.643 1.00 1.06 O ATOM 61 CB SER A 33 -8.489 -3.076 -2.205 1.00 0.83 C ATOM 62 OG SER A 33 -8.967 -2.732 -3.496 1.00 1.39 O ATOM 0 H SER A 33 -7.822 -0.867 -3.260 1.00 0.69 H new ATOM 0 HA SER A 33 -7.100 -2.276 -0.787 1.00 0.73 H new ATOM 0 HB2 SER A 33 -8.289 -4.147 -2.160 1.00 0.83 H new ATOM 0 HB3 SER A 33 -9.256 -2.863 -1.460 1.00 0.83 H new ATOM 0 HG SER A 33 -9.781 -3.242 -3.690 1.00 1.39 H new ATOM 68 N CYS A 34 -5.265 -3.705 -1.606 1.00 0.68 N ATOM 69 CA CYS A 34 -4.017 -4.340 -1.994 1.00 0.74 C ATOM 70 C CYS A 34 -4.028 -5.809 -1.588 1.00 0.63 C ATOM 71 O CYS A 34 -3.834 -6.136 -0.415 1.00 0.67 O ATOM 72 CB CYS A 34 -2.863 -3.615 -1.303 1.00 0.78 C ATOM 73 SG CYS A 34 -1.208 -4.178 -1.743 1.00 0.93 S ATOM 0 H CYS A 34 -5.528 -3.861 -0.633 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.895 -4.283 -3.076 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.938 -2.552 -1.532 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.987 -3.719 -0.225 1.00 0.78 H new ATOM 78 N ARG A 35 -4.251 -6.692 -2.552 1.00 0.74 N ATOM 79 CA ARG A 35 -4.346 -8.121 -2.271 1.00 0.80 C ATOM 80 C ARG A 35 -3.027 -8.684 -1.744 1.00 0.65 C ATOM 81 O ARG A 35 -3.032 -9.586 -0.909 1.00 0.74 O ATOM 82 CB ARG A 35 -4.787 -8.891 -3.521 1.00 1.19 C ATOM 83 CG ARG A 35 -4.718 -10.404 -3.362 1.00 1.95 C ATOM 84 CD ARG A 35 -5.292 -11.122 -4.570 1.00 2.45 C ATOM 85 NE ARG A 35 -6.753 -11.152 -4.561 1.00 3.17 N ATOM 86 CZ ARG A 35 -7.494 -11.595 -5.575 1.00 3.95 C ATOM 87 NH1 ARG A 35 -6.922 -11.938 -6.725 1.00 4.08 N ATOM 88 NH2 ARG A 35 -8.811 -11.667 -5.441 1.00 4.92 N ATOM 0 H ARG A 35 -4.370 -6.446 -3.535 1.00 0.74 H new ATOM 0 HA ARG A 35 -5.098 -8.248 -1.493 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -5.809 -8.607 -3.771 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -4.159 -8.593 -4.361 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -3.681 -10.708 -3.217 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -5.266 -10.701 -2.468 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -4.948 -10.629 -5.479 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -4.911 -12.143 -4.597 1.00 2.45 H new ATOM 0 HE ARG A 35 -7.234 -10.813 -3.728 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -5.911 -11.863 -6.834 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -7.494 -12.277 -7.498 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -9.251 -11.384 -4.565 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -9.385 -12.005 -6.214 1.00 4.92 H new ATOM 102 N GLU A 36 -1.910 -8.131 -2.210 1.00 0.65 N ATOM 103 CA GLU A 36 -0.589 -8.593 -1.841 1.00 0.71 C ATOM 104 C GLU A 36 -0.424 -8.697 -0.325 1.00 0.60 C ATOM 105 O GLU A 36 0.064 -9.705 0.184 1.00 0.70 O ATOM 106 CB GLU A 36 0.423 -7.622 -2.442 1.00 0.98 C ATOM 107 CG GLU A 36 1.781 -7.636 -1.787 1.00 0.90 C ATOM 108 CD GLU A 36 2.606 -8.862 -2.121 1.00 1.75 C ATOM 109 OE1 GLU A 36 2.461 -9.886 -1.431 1.00 2.64 O ATOM 110 OE2 GLU A 36 3.387 -8.819 -3.091 1.00 2.03 O ATOM 0 H GLU A 36 -1.904 -7.344 -2.859 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.429 -9.599 -2.230 1.00 0.71 H new ATOM 0 HB2 GLU A 36 0.543 -7.854 -3.500 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.017 -6.612 -2.381 1.00 0.98 H new ATOM 0 HG2 GLU A 36 2.331 -6.745 -2.091 1.00 0.90 H new ATOM 0 HG3 GLU A 36 1.654 -7.578 -0.706 1.00 0.90 H new ATOM 117 N CYS A 37 -0.850 -7.670 0.393 1.00 0.52 N ATOM 118 CA CYS A 37 -0.677 -7.650 1.836 1.00 0.55 C ATOM 119 C CYS A 37 -2.018 -7.787 2.551 1.00 0.43 C ATOM 120 O CYS A 37 -2.080 -7.788 3.782 1.00 0.52 O ATOM 121 CB CYS A 37 0.004 -6.356 2.246 1.00 0.69 C ATOM 122 SG CYS A 37 -0.934 -4.889 1.783 1.00 0.89 S ATOM 0 H CYS A 37 -1.313 -6.848 0.005 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.055 -8.497 2.124 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.155 -6.358 3.325 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.991 -6.310 1.786 1.00 0.69 H new ATOM 127 N SER A 38 -3.084 -7.889 1.759 1.00 0.37 N ATOM 128 CA SER A 38 -4.452 -8.005 2.270 1.00 0.40 C ATOM 129 C SER A 38 -4.899 -6.717 2.977 1.00 0.32 C ATOM 130 O SER A 38 -5.870 -6.712 3.735 1.00 0.45 O ATOM 131 CB SER A 38 -4.576 -9.208 3.213 1.00 0.59 C ATOM 132 OG SER A 38 -4.140 -10.402 2.577 1.00 1.35 O ATOM 0 H SER A 38 -3.025 -7.894 0.741 1.00 0.37 H new ATOM 0 HA SER A 38 -5.112 -8.162 1.417 1.00 0.40 H new ATOM 0 HB2 SER A 38 -3.983 -9.033 4.111 1.00 0.59 H new ATOM 0 HB3 SER A 38 -5.612 -9.319 3.532 1.00 0.59 H new ATOM 0 HG SER A 38 -4.227 -11.154 3.199 1.00 1.35 H new ATOM 138 N LYS A 39 -4.191 -5.624 2.724 1.00 0.24 N ATOM 139 CA LYS A 39 -4.526 -4.346 3.334 1.00 0.30 C ATOM 140 C LYS A 39 -5.277 -3.459 2.352 1.00 0.34 C ATOM 141 O LYS A 39 -5.147 -3.607 1.137 1.00 0.62 O ATOM 142 CB LYS A 39 -3.264 -3.636 3.824 1.00 0.43 C ATOM 143 CG LYS A 39 -2.514 -4.405 4.900 1.00 1.14 C ATOM 144 CD LYS A 39 -3.369 -4.606 6.137 1.00 1.45 C ATOM 145 CE LYS A 39 -2.671 -5.480 7.163 1.00 2.19 C ATOM 146 NZ LYS A 39 -3.492 -5.643 8.392 1.00 2.95 N ATOM 0 H LYS A 39 -3.383 -5.598 2.102 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.173 -4.541 4.190 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.598 -3.469 2.977 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -3.537 -2.655 4.213 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.206 -5.374 4.508 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -1.605 -3.866 5.168 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -3.601 -3.638 6.581 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.317 -5.063 5.854 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -2.466 -6.459 6.729 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -1.709 -5.039 7.423 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -2.985 -6.246 9.071 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -3.666 -4.711 8.819 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -4.400 -6.087 8.147 1.00 2.95 H new ATOM 160 N ALA A 40 -6.065 -2.546 2.890 1.00 0.27 N ATOM 161 CA ALA A 40 -6.802 -1.588 2.084 1.00 0.30 C ATOM 162 C ALA A 40 -6.875 -0.253 2.807 1.00 0.27 C ATOM 163 O ALA A 40 -7.196 -0.204 3.996 1.00 0.46 O ATOM 164 CB ALA A 40 -8.197 -2.112 1.774 1.00 0.44 C ATOM 0 H ALA A 40 -6.212 -2.447 3.894 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.279 -1.445 1.138 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.734 -1.381 1.170 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.119 -3.050 1.225 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.738 -2.280 2.705 1.00 0.44 H new ATOM 170 N PHE A 41 -6.569 0.820 2.100 1.00 0.21 N ATOM 171 CA PHE A 41 -6.540 2.139 2.708 1.00 0.22 C ATOM 172 C PHE A 41 -7.447 3.101 1.957 1.00 0.26 C ATOM 173 O PHE A 41 -7.668 2.958 0.753 1.00 0.40 O ATOM 174 CB PHE A 41 -5.108 2.676 2.744 1.00 0.31 C ATOM 175 CG PHE A 41 -4.177 1.844 3.579 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.261 1.870 4.962 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.220 1.039 2.985 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.410 1.109 5.735 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.365 0.276 3.754 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.461 0.310 5.129 1.00 0.96 C ATOM 0 H PHE A 41 -6.338 0.805 1.107 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.908 2.052 3.730 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.722 2.728 1.726 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.120 3.694 3.133 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -5.002 2.494 5.440 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.142 1.008 1.908 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -3.486 1.138 6.812 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.621 -0.347 3.279 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.794 -0.288 5.732 1.00 0.96 H new ATOM 190 N SER A 42 -7.975 4.074 2.682 1.00 0.32 N ATOM 191 CA SER A 42 -8.883 5.055 2.110 1.00 0.42 C ATOM 192 C SER A 42 -8.150 6.368 1.865 1.00 0.33 C ATOM 193 O SER A 42 -8.718 7.330 1.346 1.00 0.43 O ATOM 194 CB SER A 42 -10.069 5.268 3.051 1.00 0.62 C ATOM 195 OG SER A 42 -10.600 4.020 3.475 1.00 1.65 O ATOM 0 H SER A 42 -7.788 4.206 3.676 1.00 0.32 H new ATOM 0 HA SER A 42 -9.255 4.687 1.154 1.00 0.42 H new ATOM 0 HB2 SER A 42 -9.753 5.848 3.918 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.843 5.846 2.545 1.00 0.62 H new ATOM 0 HG SER A 42 -11.357 4.174 4.078 1.00 1.65 H new ATOM 201 N ASP A 43 -6.883 6.397 2.246 1.00 0.22 N ATOM 202 CA ASP A 43 -6.043 7.567 2.041 1.00 0.20 C ATOM 203 C ASP A 43 -4.973 7.262 1.007 1.00 0.16 C ATOM 204 O ASP A 43 -4.201 6.313 1.156 1.00 0.16 O ATOM 205 CB ASP A 43 -5.390 8.004 3.352 1.00 0.26 C ATOM 206 CG ASP A 43 -6.395 8.506 4.364 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.785 9.691 4.280 1.00 1.54 O ATOM 208 OD2 ASP A 43 -6.799 7.722 5.247 1.00 1.28 O ATOM 0 H ASP A 43 -6.410 5.617 2.703 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.671 8.382 1.681 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.840 7.164 3.777 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.663 8.790 3.147 1.00 0.26 H new ATOM 213 N PRO A 44 -4.920 8.081 -0.051 1.00 0.23 N ATOM 214 CA PRO A 44 -4.019 7.877 -1.191 1.00 0.27 C ATOM 215 C PRO A 44 -2.551 7.835 -0.795 1.00 0.22 C ATOM 216 O PRO A 44 -1.772 7.086 -1.375 1.00 0.26 O ATOM 217 CB PRO A 44 -4.291 9.086 -2.095 1.00 0.38 C ATOM 218 CG PRO A 44 -5.638 9.569 -1.693 1.00 0.52 C ATOM 219 CD PRO A 44 -5.753 9.283 -0.225 1.00 0.33 C ATOM 0 HA PRO A 44 -4.205 6.916 -1.670 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.536 9.860 -1.957 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.270 8.805 -3.148 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -5.747 10.635 -1.894 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.420 9.057 -2.254 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.390 10.116 0.377 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.787 9.103 0.071 1.00 0.33 H new ATOM 227 N ALA A 45 -2.177 8.623 0.204 1.00 0.21 N ATOM 228 CA ALA A 45 -0.784 8.699 0.615 1.00 0.24 C ATOM 229 C ALA A 45 -0.487 7.670 1.692 1.00 0.21 C ATOM 230 O ALA A 45 0.656 7.248 1.863 1.00 0.25 O ATOM 231 CB ALA A 45 -0.436 10.092 1.099 1.00 0.35 C ATOM 0 H ALA A 45 -2.813 9.213 0.740 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.164 8.478 -0.254 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.611 10.121 1.400 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.603 10.809 0.295 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.066 10.349 1.951 1.00 0.35 H new ATOM 237 N ALA A 46 -1.523 7.257 2.408 1.00 0.19 N ATOM 238 CA ALA A 46 -1.382 6.227 3.423 1.00 0.24 C ATOM 239 C ALA A 46 -1.064 4.897 2.762 1.00 0.24 C ATOM 240 O ALA A 46 -0.152 4.182 3.179 1.00 0.29 O ATOM 241 CB ALA A 46 -2.646 6.131 4.261 1.00 0.31 C ATOM 0 H ALA A 46 -2.470 7.621 2.304 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.560 6.490 4.089 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.524 5.355 5.016 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.832 7.087 4.750 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.491 5.882 3.618 1.00 0.31 H new ATOM 247 N CYS A 47 -1.803 4.589 1.703 1.00 0.23 N ATOM 248 CA CYS A 47 -1.532 3.403 0.910 1.00 0.31 C ATOM 249 C CYS A 47 -0.201 3.570 0.191 1.00 0.30 C ATOM 250 O CYS A 47 0.569 2.626 0.055 1.00 0.39 O ATOM 251 CB CYS A 47 -2.657 3.166 -0.103 1.00 0.39 C ATOM 252 SG CYS A 47 -2.476 1.643 -1.058 1.00 1.02 S ATOM 0 H CYS A 47 -2.593 5.145 1.376 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.480 2.537 1.569 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.609 3.140 0.427 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.697 4.011 -0.790 1.00 0.39 H new ATOM 0 HG CYS A 47 -2.614 1.905 -2.324 1.00 1.02 H new ATOM 258 N LYS A 48 0.078 4.801 -0.224 1.00 0.27 N ATOM 259 CA LYS A 48 1.289 5.115 -0.971 1.00 0.30 C ATOM 260 C LYS A 48 2.526 4.907 -0.102 1.00 0.26 C ATOM 261 O LYS A 48 3.598 4.588 -0.602 1.00 0.31 O ATOM 262 CB LYS A 48 1.219 6.564 -1.469 1.00 0.36 C ATOM 263 CG LYS A 48 2.280 6.937 -2.487 1.00 0.61 C ATOM 264 CD LYS A 48 2.091 8.368 -2.959 1.00 1.43 C ATOM 265 CE LYS A 48 3.049 8.727 -4.082 1.00 1.99 C ATOM 266 NZ LYS A 48 2.855 7.868 -5.280 1.00 2.37 N ATOM 0 H LYS A 48 -0.526 5.605 -0.053 1.00 0.27 H new ATOM 0 HA LYS A 48 1.364 4.445 -1.827 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.237 6.735 -1.909 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.306 7.233 -0.613 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.270 6.822 -2.046 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.229 6.258 -3.338 1.00 0.61 H new ATOM 0 HD2 LYS A 48 1.065 8.505 -3.300 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.242 9.049 -2.122 1.00 1.43 H new ATOM 0 HE2 LYS A 48 2.907 9.772 -4.359 1.00 1.99 H new ATOM 0 HE3 LYS A 48 4.075 8.628 -3.728 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 3.307 8.314 -6.104 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 3.285 6.936 -5.112 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 1.838 7.752 -5.463 1.00 2.37 H new ATOM 280 N ALA A 49 2.374 5.097 1.199 1.00 0.24 N ATOM 281 CA ALA A 49 3.475 4.876 2.131 1.00 0.25 C ATOM 282 C ALA A 49 3.726 3.384 2.308 1.00 0.23 C ATOM 283 O ALA A 49 4.852 2.902 2.163 1.00 0.23 O ATOM 284 CB ALA A 49 3.176 5.527 3.473 1.00 0.31 C ATOM 0 H ALA A 49 1.504 5.402 1.635 1.00 0.24 H new ATOM 0 HA ALA A 49 4.375 5.334 1.719 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.008 5.352 4.156 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.039 6.600 3.335 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.266 5.096 3.892 1.00 0.31 H new ATOM 290 N HIS A 50 2.657 2.662 2.597 1.00 0.32 N ATOM 291 CA HIS A 50 2.716 1.220 2.777 1.00 0.39 C ATOM 292 C HIS A 50 3.222 0.521 1.516 1.00 0.37 C ATOM 293 O HIS A 50 4.076 -0.357 1.584 1.00 0.43 O ATOM 294 CB HIS A 50 1.327 0.701 3.172 1.00 0.51 C ATOM 295 CG HIS A 50 1.136 -0.748 2.886 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.620 -1.761 3.676 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.562 -1.341 1.818 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.340 -2.914 3.074 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.695 -2.714 1.931 1.00 0.58 N ATOM 0 H HIS A 50 1.724 3.058 2.714 1.00 0.32 H new ATOM 0 HA HIS A 50 3.424 0.994 3.574 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.170 0.878 4.236 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.568 1.273 2.638 1.00 0.51 H new ATOM 0 HD1 HIS A 50 2.107 -1.650 4.565 1.00 0.75 H new ATOM 0 HD2 HIS A 50 0.075 -0.825 1.003 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.603 -3.886 3.464 1.00 0.81 H new ATOM 307 N GLU A 51 2.694 0.899 0.371 1.00 0.40 N ATOM 308 CA GLU A 51 3.100 0.286 -0.882 1.00 0.51 C ATOM 309 C GLU A 51 4.562 0.591 -1.186 1.00 0.34 C ATOM 310 O GLU A 51 5.243 -0.170 -1.870 1.00 0.35 O ATOM 311 CB GLU A 51 2.185 0.758 -2.000 1.00 0.80 C ATOM 312 CG GLU A 51 0.776 0.212 -1.869 1.00 1.63 C ATOM 313 CD GLU A 51 0.708 -1.309 -1.953 1.00 2.52 C ATOM 314 OE1 GLU A 51 0.835 -1.849 -3.063 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.520 -1.979 -0.897 1.00 3.27 O ATOM 0 H GLU A 51 1.984 1.626 0.279 1.00 0.40 H new ATOM 0 HA GLU A 51 3.010 -0.797 -0.798 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.150 1.847 -2.001 1.00 0.80 H new ATOM 0 HB3 GLU A 51 2.602 0.452 -2.960 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.356 0.535 -0.917 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.153 0.640 -2.654 1.00 1.63 H new ATOM 322 N LYS A 52 5.048 1.694 -0.638 1.00 0.31 N ATOM 323 CA LYS A 52 6.471 2.019 -0.720 1.00 0.39 C ATOM 324 C LYS A 52 7.316 1.072 0.131 1.00 0.35 C ATOM 325 O LYS A 52 8.533 1.016 -0.028 1.00 0.57 O ATOM 326 CB LYS A 52 6.755 3.461 -0.296 1.00 0.51 C ATOM 327 CG LYS A 52 6.527 4.490 -1.389 1.00 0.81 C ATOM 328 CD LYS A 52 7.142 5.830 -1.016 1.00 1.63 C ATOM 329 CE LYS A 52 6.477 6.444 0.206 1.00 2.12 C ATOM 330 NZ LYS A 52 5.107 6.920 -0.102 1.00 2.90 N ATOM 0 H LYS A 52 4.485 2.379 -0.133 1.00 0.31 H new ATOM 0 HA LYS A 52 6.747 1.901 -1.768 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.123 3.708 0.557 1.00 0.51 H new ATOM 0 HB3 LYS A 52 7.789 3.531 0.043 1.00 0.51 H new ATOM 0 HG2 LYS A 52 6.961 4.135 -2.324 1.00 0.81 H new ATOM 0 HG3 LYS A 52 5.458 4.612 -1.560 1.00 0.81 H new ATOM 0 HD2 LYS A 52 8.206 5.698 -0.821 1.00 1.63 H new ATOM 0 HD3 LYS A 52 7.055 6.516 -1.859 1.00 1.63 H new ATOM 0 HE2 LYS A 52 6.435 5.707 1.008 1.00 2.12 H new ATOM 0 HE3 LYS A 52 7.079 7.277 0.569 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 4.645 7.239 0.774 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 5.158 7.711 -0.775 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 4.556 6.144 -0.521 1.00 2.90 H new ATOM 344 N THR A 53 6.692 0.342 1.047 1.00 0.24 N ATOM 345 CA THR A 53 7.428 -0.660 1.809 1.00 0.38 C ATOM 346 C THR A 53 7.489 -1.962 1.023 1.00 0.35 C ATOM 347 O THR A 53 8.424 -2.751 1.186 1.00 0.49 O ATOM 348 CB THR A 53 6.834 -0.927 3.213 1.00 0.52 C ATOM 349 OG1 THR A 53 5.604 -1.656 3.117 1.00 0.58 O ATOM 350 CG2 THR A 53 6.601 0.380 3.956 1.00 0.58 C ATOM 0 H THR A 53 5.701 0.421 1.277 1.00 0.24 H new ATOM 0 HA THR A 53 8.429 -0.258 1.965 1.00 0.38 H new ATOM 0 HB THR A 53 7.554 -1.527 3.770 1.00 0.52 H new ATOM 0 HG1 THR A 53 5.048 -1.267 2.410 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.183 0.169 4.940 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.548 0.908 4.069 1.00 0.58 H new ATOM 0 HG23 THR A 53 5.905 1.000 3.392 1.00 0.58 H new ATOM 358 N HIS A 54 6.483 -2.184 0.170 1.00 0.25 N ATOM 359 CA HIS A 54 6.514 -3.321 -0.757 1.00 0.32 C ATOM 360 C HIS A 54 7.709 -3.197 -1.698 1.00 0.38 C ATOM 361 O HIS A 54 8.399 -4.177 -1.987 1.00 0.55 O ATOM 362 CB HIS A 54 5.229 -3.407 -1.591 1.00 0.41 C ATOM 363 CG HIS A 54 4.021 -3.902 -0.852 1.00 0.52 C ATOM 364 ND1 HIS A 54 4.029 -4.356 0.447 1.00 0.87 N ATOM 365 CD2 HIS A 54 2.735 -4.005 -1.273 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.775 -4.710 0.765 1.00 0.81 C ATOM 367 NE2 HIS A 54 1.949 -4.516 -0.245 1.00 0.87 N ATOM 0 H HIS A 54 5.649 -1.601 0.102 1.00 0.25 H new ATOM 0 HA HIS A 54 6.600 -4.228 -0.158 1.00 0.32 H new ATOM 0 HB2 HIS A 54 5.009 -2.418 -1.994 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.410 -4.064 -2.441 1.00 0.41 H new ATOM 0 HD1 HIS A 54 4.843 -4.413 1.059 1.00 0.87 H new ATOM 0 HD2 HIS A 54 2.377 -3.732 -2.255 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.479 -5.104 1.726 1.00 0.81 H new ATOM 375 N SER A 55 7.947 -1.985 -2.169 1.00 0.41 N ATOM 376 CA SER A 55 9.118 -1.686 -2.974 1.00 0.54 C ATOM 377 C SER A 55 9.918 -0.565 -2.313 1.00 0.60 C ATOM 378 O SER A 55 9.675 0.618 -2.571 1.00 0.69 O ATOM 379 CB SER A 55 8.698 -1.302 -4.398 1.00 0.68 C ATOM 380 OG SER A 55 7.700 -0.296 -4.384 1.00 1.40 O ATOM 0 H SER A 55 7.337 -1.184 -2.005 1.00 0.41 H new ATOM 0 HA SER A 55 9.751 -2.571 -3.040 1.00 0.54 H new ATOM 0 HB2 SER A 55 9.567 -0.948 -4.953 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.323 -2.183 -4.919 1.00 0.68 H new ATOM 0 HG SER A 55 7.978 0.432 -3.790 1.00 1.40 H new ATOM 386 N PRO A 56 10.865 -0.939 -1.429 1.00 0.63 N ATOM 387 CA PRO A 56 11.644 0.016 -0.623 1.00 0.77 C ATOM 388 C PRO A 56 12.284 1.121 -1.459 1.00 0.88 C ATOM 389 O PRO A 56 12.704 0.900 -2.596 1.00 1.01 O ATOM 390 CB PRO A 56 12.724 -0.860 0.011 1.00 0.91 C ATOM 391 CG PRO A 56 12.119 -2.218 0.070 1.00 0.90 C ATOM 392 CD PRO A 56 11.251 -2.336 -1.150 1.00 0.64 C ATOM 0 HA PRO A 56 11.014 0.541 0.095 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.636 -0.858 -0.585 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.992 -0.502 1.005 1.00 0.91 H new ATOM 0 HG2 PRO A 56 12.890 -2.989 0.077 1.00 0.90 H new ATOM 0 HG3 PRO A 56 11.533 -2.345 0.980 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.791 -2.779 -1.987 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.380 -2.965 -0.965 1.00 0.64 H new ATOM 400 N LEU A 57 12.368 2.309 -0.866 1.00 0.96 N ATOM 401 CA LEU A 57 12.884 3.491 -1.551 1.00 1.15 C ATOM 402 C LEU A 57 14.374 3.357 -1.838 1.00 1.21 C ATOM 403 O LEU A 57 14.921 4.073 -2.675 1.00 1.38 O ATOM 404 CB LEU A 57 12.630 4.753 -0.718 1.00 1.38 C ATOM 405 CG LEU A 57 11.167 5.148 -0.528 1.00 1.61 C ATOM 406 CD1 LEU A 57 10.387 4.935 -1.808 1.00 2.15 C ATOM 407 CD2 LEU A 57 10.551 4.382 0.625 1.00 2.03 C ATOM 0 H LEU A 57 12.082 2.479 0.098 1.00 0.96 H new ATOM 0 HA LEU A 57 12.355 3.577 -2.500 1.00 1.15 H new ATOM 0 HB2 LEU A 57 13.078 4.611 0.266 1.00 1.38 H new ATOM 0 HB3 LEU A 57 13.152 5.586 -1.189 1.00 1.38 H new ATOM 0 HG LEU A 57 11.125 6.209 -0.283 1.00 1.61 H new ATOM 0 HD11 LEU A 57 9.347 5.222 -1.652 1.00 2.15 H new ATOM 0 HD12 LEU A 57 10.817 5.545 -2.602 1.00 2.15 H new ATOM 0 HD13 LEU A 57 10.435 3.884 -2.092 1.00 2.15 H new ATOM 0 HD21 LEU A 57 9.509 4.678 0.743 1.00 2.03 H new ATOM 0 HD22 LEU A 57 10.603 3.313 0.421 1.00 2.03 H new ATOM 0 HD23 LEU A 57 11.097 4.603 1.542 1.00 2.03 H new ATOM 419 N LYS A 58 15.026 2.459 -1.118 1.00 1.34 N ATOM 420 CA LYS A 58 16.429 2.166 -1.349 1.00 1.67 C ATOM 421 C LYS A 58 16.559 0.871 -2.141 1.00 1.98 C ATOM 422 O LYS A 58 16.773 0.938 -3.369 1.00 2.17 O ATOM 423 CB LYS A 58 17.179 2.056 -0.019 1.00 2.01 C ATOM 424 CG LYS A 58 17.151 3.336 0.799 1.00 2.30 C ATOM 425 CD LYS A 58 17.837 3.160 2.142 1.00 2.79 C ATOM 426 CE LYS A 58 17.816 4.448 2.952 1.00 3.12 C ATOM 427 NZ LYS A 58 16.432 4.914 3.238 1.00 3.70 N ATOM 0 H LYS A 58 14.602 1.918 -0.364 1.00 1.34 H new ATOM 0 HA LYS A 58 16.871 2.980 -1.923 1.00 1.67 H new ATOM 0 HB2 LYS A 58 16.743 1.248 0.569 1.00 2.01 H new ATOM 0 HB3 LYS A 58 18.216 1.783 -0.217 1.00 2.01 H new ATOM 0 HG2 LYS A 58 17.641 4.134 0.242 1.00 2.30 H new ATOM 0 HG3 LYS A 58 16.118 3.645 0.956 1.00 2.30 H new ATOM 0 HD2 LYS A 58 17.342 2.368 2.704 1.00 2.79 H new ATOM 0 HD3 LYS A 58 18.868 2.844 1.986 1.00 2.79 H new ATOM 0 HE2 LYS A 58 18.346 4.292 3.892 1.00 3.12 H new ATOM 0 HE3 LYS A 58 18.353 5.225 2.408 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 16.461 5.668 3.953 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 16.002 5.281 2.365 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 15.865 4.119 3.596 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 0.127 -3.724 0.079 1.00 0.92 ZN