USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 219 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 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 43 GLN : amide:sc= 1.17 K(o=2.2,f=-0.97) USER MOD Set 1.2: A 45 SER OG : rot -150:sc= 1.01 USER MOD Single : A 30 LYS NZ :NH3+ -169:sc=-0.00339 (180deg=-0.107) USER MOD Single : A 32 CYS SG : rot 29:sc= 0.888 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -165:sc= -0.0322 (180deg=-0.241) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.229 K(o=-0.23,f=-0.94) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -162:sc= -0.0301 (180deg=-0.337) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.516 0.460 -5.446 1.00 3.38 N ATOM 2 CA LYS A 30 -12.789 -0.719 -4.927 1.00 2.96 C ATOM 3 C LYS A 30 -11.711 -0.298 -3.936 1.00 2.48 C ATOM 4 O LYS A 30 -10.710 0.314 -4.318 1.00 2.40 O ATOM 5 CB LYS A 30 -12.131 -1.497 -6.075 1.00 3.09 C ATOM 6 CG LYS A 30 -11.293 -2.685 -5.603 1.00 3.28 C ATOM 7 CD LYS A 30 -10.374 -3.211 -6.698 1.00 3.55 C ATOM 8 CE LYS A 30 -11.142 -3.895 -7.818 1.00 4.06 C ATOM 9 NZ LYS A 30 -11.771 -5.170 -7.375 1.00 4.57 N ATOM 0 HA LYS A 30 -13.515 -1.357 -4.422 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -12.906 -1.855 -6.752 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -11.497 -0.819 -6.647 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -10.695 -2.387 -4.742 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -11.954 -3.485 -5.271 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -9.794 -2.385 -7.110 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -9.663 -3.915 -6.265 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -11.914 -3.222 -8.190 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -10.466 -4.095 -8.649 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -12.122 -5.691 -8.204 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -11.067 -5.749 -6.875 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -12.565 -4.962 -6.736 1.00 4.57 H new ATOM 23 N PRO A 31 -11.899 -0.591 -2.644 1.00 2.31 N ATOM 24 CA PRO A 31 -10.826 -0.463 -1.665 1.00 1.94 C ATOM 25 C PRO A 31 -9.698 -1.411 -2.034 1.00 1.54 C ATOM 26 O PRO A 31 -9.932 -2.597 -2.278 1.00 1.63 O ATOM 27 CB PRO A 31 -11.475 -0.870 -0.341 1.00 2.13 C ATOM 28 CG PRO A 31 -12.941 -0.751 -0.578 1.00 2.69 C ATOM 29 CD PRO A 31 -13.149 -1.054 -2.033 1.00 2.66 C ATOM 0 HA PRO A 31 -10.398 0.538 -1.615 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -11.201 -1.888 -0.064 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -11.153 -0.220 0.473 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -13.496 -1.449 0.049 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -13.296 0.250 -0.333 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -13.313 -2.118 -2.205 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -14.015 -0.528 -2.436 1.00 2.66 H new ATOM 37 N CYS A 32 -8.484 -0.907 -2.074 1.00 1.28 N ATOM 38 CA CYS A 32 -7.392 -1.662 -2.650 1.00 1.03 C ATOM 39 C CYS A 32 -6.455 -2.181 -1.575 1.00 0.73 C ATOM 40 O CYS A 32 -6.382 -1.629 -0.472 1.00 0.77 O ATOM 41 CB CYS A 32 -6.622 -0.782 -3.637 1.00 1.23 C ATOM 42 SG CYS A 32 -7.639 -0.114 -4.979 1.00 2.13 S ATOM 0 H CYS A 32 -8.229 0.014 -1.718 1.00 1.28 H new ATOM 0 HA CYS A 32 -7.809 -2.521 -3.175 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -6.169 0.046 -3.092 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -5.807 -1.364 -4.068 1.00 1.23 H new ATOM 0 HG CYS A 32 -8.864 0.027 -4.566 1.00 2.13 H new ATOM 48 N GLN A 33 -5.760 -3.257 -1.899 1.00 0.59 N ATOM 49 CA GLN A 33 -4.774 -3.830 -1.007 1.00 0.41 C ATOM 50 C GLN A 33 -3.382 -3.615 -1.574 1.00 0.31 C ATOM 51 O GLN A 33 -3.200 -3.529 -2.793 1.00 0.38 O ATOM 52 CB GLN A 33 -5.020 -5.328 -0.801 1.00 0.55 C ATOM 53 CG GLN A 33 -4.857 -6.162 -2.060 1.00 0.81 C ATOM 54 CD GLN A 33 -4.887 -7.652 -1.781 1.00 1.41 C ATOM 55 OE1 GLN A 33 -5.549 -8.111 -0.850 1.00 2.06 O ATOM 56 NE2 GLN A 33 -4.160 -8.414 -2.582 1.00 2.12 N ATOM 0 H GLN A 33 -5.864 -3.754 -2.784 1.00 0.59 H new ATOM 0 HA GLN A 33 -4.859 -3.332 -0.041 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.331 -5.697 -0.042 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -6.028 -5.470 -0.412 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.652 -5.912 -2.762 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -3.913 -5.905 -2.542 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -3.626 -7.992 -3.342 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -4.133 -9.424 -2.440 1.00 2.12 H new ATOM 65 N CYS A 34 -2.418 -3.487 -0.676 1.00 0.22 N ATOM 66 CA CYS A 34 -1.013 -3.392 -1.037 1.00 0.19 C ATOM 67 C CYS A 34 -0.625 -4.618 -1.842 1.00 0.20 C ATOM 68 O CYS A 34 -0.461 -5.696 -1.277 1.00 0.21 O ATOM 69 CB CYS A 34 -0.186 -3.335 0.243 1.00 0.18 C ATOM 70 SG CYS A 34 1.601 -3.116 0.044 1.00 0.30 S ATOM 0 H CYS A 34 -2.589 -3.446 0.329 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.833 -2.497 -1.633 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.563 -2.517 0.856 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.357 -4.256 0.800 1.00 0.18 H new ATOM 75 N VAL A 35 -0.481 -4.448 -3.149 1.00 0.28 N ATOM 76 CA VAL A 35 -0.209 -5.559 -4.059 1.00 0.33 C ATOM 77 C VAL A 35 1.021 -6.351 -3.621 1.00 0.28 C ATOM 78 O VAL A 35 1.146 -7.542 -3.904 1.00 0.37 O ATOM 79 CB VAL A 35 -0.020 -5.055 -5.512 1.00 0.48 C ATOM 80 CG1 VAL A 35 1.182 -4.126 -5.624 1.00 1.36 C ATOM 81 CG2 VAL A 35 0.109 -6.219 -6.482 1.00 1.55 C ATOM 0 H VAL A 35 -0.549 -3.541 -3.610 1.00 0.28 H new ATOM 0 HA VAL A 35 -1.075 -6.221 -4.026 1.00 0.33 H new ATOM 0 HB VAL A 35 -0.910 -4.486 -5.780 1.00 0.48 H new ATOM 0 HG11 VAL A 35 1.287 -3.790 -6.656 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.037 -3.263 -4.974 1.00 1.36 H new ATOM 0 HG13 VAL A 35 2.083 -4.659 -5.322 1.00 1.36 H new ATOM 0 HG21 VAL A 35 0.241 -5.836 -7.494 1.00 1.55 H new ATOM 0 HG22 VAL A 35 0.972 -6.826 -6.209 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -0.793 -6.830 -6.439 1.00 1.55 H new ATOM 91 N MET A 36 1.905 -5.687 -2.893 1.00 0.24 N ATOM 92 CA MET A 36 3.156 -6.290 -2.475 1.00 0.27 C ATOM 93 C MET A 36 2.974 -7.267 -1.314 1.00 0.24 C ATOM 94 O MET A 36 3.568 -8.342 -1.323 1.00 0.34 O ATOM 95 CB MET A 36 4.165 -5.208 -2.097 1.00 0.34 C ATOM 96 CG MET A 36 4.570 -4.326 -3.266 1.00 0.86 C ATOM 97 SD MET A 36 5.274 -5.274 -4.628 1.00 1.19 S ATOM 98 CE MET A 36 5.605 -3.972 -5.812 1.00 2.01 C ATOM 0 H MET A 36 1.776 -4.725 -2.579 1.00 0.24 H new ATOM 0 HA MET A 36 3.534 -6.862 -3.322 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.740 -4.584 -1.311 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.055 -5.681 -1.682 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.699 -3.776 -3.622 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.297 -3.588 -2.926 1.00 0.86 H new ATOM 0 HE1 MET A 36 6.044 -4.402 -6.712 1.00 2.01 H new ATOM 0 HE2 MET A 36 4.673 -3.468 -6.068 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.299 -3.253 -5.377 1.00 2.01 H new ATOM 108 N CYS A 37 2.169 -6.912 -0.309 1.00 0.16 N ATOM 109 CA CYS A 37 2.069 -7.769 0.872 1.00 0.17 C ATOM 110 C CYS A 37 0.640 -8.260 1.129 1.00 0.18 C ATOM 111 O CYS A 37 0.422 -9.136 1.964 1.00 0.36 O ATOM 112 CB CYS A 37 2.624 -7.050 2.102 1.00 0.21 C ATOM 113 SG CYS A 37 1.642 -5.644 2.661 1.00 0.23 S ATOM 0 H CYS A 37 1.596 -6.068 -0.287 1.00 0.16 H new ATOM 0 HA CYS A 37 2.672 -8.655 0.674 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.705 -7.767 2.919 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.634 -6.705 1.879 1.00 0.21 H new ATOM 118 N GLY A 38 -0.328 -7.694 0.420 1.00 0.14 N ATOM 119 CA GLY A 38 -1.707 -8.138 0.554 1.00 0.22 C ATOM 120 C GLY A 38 -2.469 -7.416 1.655 1.00 0.27 C ATOM 121 O GLY A 38 -3.607 -7.774 1.961 1.00 0.42 O ATOM 0 H GLY A 38 -0.186 -6.935 -0.246 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.223 -7.987 -0.394 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.718 -9.209 0.756 1.00 0.22 H new ATOM 125 N LYS A 39 -1.852 -6.406 2.254 1.00 0.25 N ATOM 126 CA LYS A 39 -2.514 -5.633 3.303 1.00 0.33 C ATOM 127 C LYS A 39 -3.356 -4.522 2.695 1.00 0.21 C ATOM 128 O LYS A 39 -2.840 -3.651 1.992 1.00 0.25 O ATOM 129 CB LYS A 39 -1.494 -5.044 4.286 1.00 0.53 C ATOM 130 CG LYS A 39 -1.060 -6.004 5.386 1.00 1.04 C ATOM 131 CD LYS A 39 -0.359 -7.226 4.830 1.00 1.29 C ATOM 132 CE LYS A 39 0.090 -8.161 5.937 1.00 1.88 C ATOM 133 NZ LYS A 39 1.083 -7.515 6.837 1.00 2.21 N ATOM 0 H LYS A 39 -0.903 -6.103 2.036 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.166 -6.310 3.854 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.613 -4.725 3.730 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -1.922 -4.153 4.745 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.394 -5.487 6.076 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -1.933 -6.316 5.959 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.030 -7.756 4.155 1.00 1.29 H new ATOM 0 HD3 LYS A 39 0.505 -6.915 4.242 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -0.776 -8.478 6.519 1.00 1.88 H new ATOM 0 HE3 LYS A 39 0.526 -9.059 5.500 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 1.552 -8.242 7.415 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 1.794 -7.014 6.267 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 0.598 -6.838 7.460 1.00 2.21 H new ATOM 147 N ALA A 40 -4.653 -4.563 2.959 1.00 0.25 N ATOM 148 CA ALA A 40 -5.582 -3.595 2.394 1.00 0.28 C ATOM 149 C ALA A 40 -5.933 -2.513 3.404 1.00 0.26 C ATOM 150 O ALA A 40 -5.771 -2.698 4.611 1.00 0.48 O ATOM 151 CB ALA A 40 -6.847 -4.292 1.914 1.00 0.49 C ATOM 0 H ALA A 40 -5.088 -5.260 3.564 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.093 -3.120 1.544 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.532 -3.555 1.494 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.591 -5.026 1.150 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.326 -4.795 2.754 1.00 0.49 H new ATOM 157 N PHE A 41 -6.405 -1.385 2.896 1.00 0.28 N ATOM 158 CA PHE A 41 -6.870 -0.289 3.734 1.00 0.34 C ATOM 159 C PHE A 41 -8.146 0.298 3.150 1.00 0.42 C ATOM 160 O PHE A 41 -8.463 0.071 1.980 1.00 0.52 O ATOM 161 CB PHE A 41 -5.794 0.793 3.864 1.00 0.40 C ATOM 162 CG PHE A 41 -4.636 0.378 4.728 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.749 0.380 6.109 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.437 -0.020 4.162 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.689 -0.006 6.907 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.375 -0.408 4.954 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.501 -0.401 6.328 1.00 0.48 C ATOM 0 H PHE A 41 -6.477 -1.203 1.895 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.079 -0.676 4.731 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.424 1.049 2.871 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.244 1.695 4.279 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.677 0.687 6.568 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.331 -0.027 3.087 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -3.791 0.002 7.982 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.446 -0.717 4.498 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.671 -0.704 6.949 1.00 0.48 H new ATOM 177 N THR A 42 -8.869 1.044 3.973 1.00 0.50 N ATOM 178 CA THR A 42 -10.175 1.572 3.600 1.00 0.60 C ATOM 179 C THR A 42 -10.059 2.658 2.527 1.00 0.49 C ATOM 180 O THR A 42 -11.040 3.003 1.867 1.00 0.57 O ATOM 181 CB THR A 42 -10.895 2.143 4.839 1.00 0.79 C ATOM 182 OG1 THR A 42 -10.730 1.245 5.948 1.00 1.26 O ATOM 183 CG2 THR A 42 -12.380 2.345 4.571 1.00 1.72 C ATOM 0 H THR A 42 -8.569 1.300 4.914 1.00 0.50 H new ATOM 0 HA THR A 42 -10.756 0.747 3.188 1.00 0.60 H new ATOM 0 HB THR A 42 -10.453 3.112 5.072 1.00 0.79 H new ATOM 0 HG1 THR A 42 -11.186 1.610 6.735 1.00 1.26 H new ATOM 0 HG21 THR A 42 -12.859 2.748 5.463 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.509 3.042 3.743 1.00 1.72 H new ATOM 0 HG23 THR A 42 -12.837 1.389 4.315 1.00 1.72 H new ATOM 191 N GLN A 43 -8.858 3.190 2.351 1.00 0.40 N ATOM 192 CA GLN A 43 -8.622 4.229 1.362 1.00 0.35 C ATOM 193 C GLN A 43 -7.354 3.928 0.566 1.00 0.27 C ATOM 194 O GLN A 43 -6.279 3.725 1.132 1.00 0.22 O ATOM 195 CB GLN A 43 -8.522 5.593 2.047 1.00 0.42 C ATOM 196 CG GLN A 43 -8.302 6.751 1.086 1.00 1.19 C ATOM 197 CD GLN A 43 -8.472 8.101 1.757 1.00 1.72 C ATOM 198 OE1 GLN A 43 -9.261 8.246 2.692 1.00 2.23 O ATOM 199 NE2 GLN A 43 -7.736 9.098 1.288 1.00 2.49 N ATOM 0 H GLN A 43 -8.031 2.918 2.882 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.462 4.252 0.667 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -9.436 5.772 2.613 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.702 5.569 2.765 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -7.300 6.683 0.663 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.005 6.670 0.257 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -7.094 8.937 0.512 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -7.811 10.027 1.703 1.00 2.49 H new ATOM 208 N ALA A 44 -7.512 3.901 -0.757 1.00 0.33 N ATOM 209 CA ALA A 44 -6.438 3.534 -1.677 1.00 0.33 C ATOM 210 C ALA A 44 -5.244 4.458 -1.570 1.00 0.22 C ATOM 211 O ALA A 44 -4.110 4.004 -1.642 1.00 0.21 O ATOM 212 CB ALA A 44 -6.961 3.511 -3.104 1.00 0.50 C ATOM 0 H ALA A 44 -8.390 4.134 -1.221 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.096 2.538 -1.396 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.154 3.237 -3.783 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -7.767 2.781 -3.184 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.338 4.499 -3.369 1.00 0.50 H new ATOM 218 N SER A 45 -5.485 5.741 -1.382 1.00 0.25 N ATOM 219 CA SER A 45 -4.393 6.695 -1.359 1.00 0.26 C ATOM 220 C SER A 45 -3.593 6.610 -0.065 1.00 0.22 C ATOM 221 O SER A 45 -2.376 6.817 -0.066 1.00 0.28 O ATOM 222 CB SER A 45 -4.919 8.112 -1.595 1.00 0.43 C ATOM 223 OG SER A 45 -6.121 8.335 -0.872 1.00 1.29 O ATOM 0 H SER A 45 -6.412 6.143 -1.245 1.00 0.25 H new ATOM 0 HA SER A 45 -3.710 6.441 -2.170 1.00 0.26 H new ATOM 0 HB2 SER A 45 -4.166 8.839 -1.290 1.00 0.43 H new ATOM 0 HB3 SER A 45 -5.097 8.265 -2.659 1.00 0.43 H new ATOM 0 HG SER A 45 -6.677 8.982 -1.354 1.00 1.29 H new ATOM 229 N SER A 46 -4.267 6.297 1.031 1.00 0.23 N ATOM 230 CA SER A 46 -3.584 6.018 2.280 1.00 0.29 C ATOM 231 C SER A 46 -2.705 4.787 2.097 1.00 0.24 C ATOM 232 O SER A 46 -1.577 4.718 2.592 1.00 0.33 O ATOM 233 CB SER A 46 -4.609 5.784 3.389 1.00 0.37 C ATOM 234 OG SER A 46 -5.564 6.831 3.416 1.00 1.13 O ATOM 0 H SER A 46 -5.284 6.230 1.079 1.00 0.23 H new ATOM 0 HA SER A 46 -2.961 6.867 2.562 1.00 0.29 H new ATOM 0 HB2 SER A 46 -5.112 4.830 3.231 1.00 0.37 H new ATOM 0 HB3 SER A 46 -4.103 5.722 4.352 1.00 0.37 H new ATOM 0 HG SER A 46 -6.213 6.663 4.131 1.00 1.13 H new ATOM 240 N LEU A 47 -3.234 3.835 1.338 1.00 0.16 N ATOM 241 CA LEU A 47 -2.519 2.617 1.004 1.00 0.23 C ATOM 242 C LEU A 47 -1.266 2.912 0.200 1.00 0.21 C ATOM 243 O LEU A 47 -0.241 2.271 0.391 1.00 0.20 O ATOM 244 CB LEU A 47 -3.396 1.697 0.176 1.00 0.30 C ATOM 245 CG LEU A 47 -2.694 0.403 -0.246 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.402 -0.466 0.963 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.508 -0.362 -1.264 1.00 0.94 C ATOM 0 H LEU A 47 -4.171 3.889 0.938 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.246 2.141 1.946 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.289 1.447 0.748 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.728 2.229 -0.716 1.00 0.30 H new ATOM 0 HG LEU A 47 -1.749 0.678 -0.714 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -1.903 -1.380 0.642 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -1.756 0.076 1.653 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -3.337 -0.719 1.463 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -2.980 -1.274 -1.541 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -4.477 -0.619 -0.836 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -3.655 0.255 -2.150 1.00 0.94 H new ATOM 259 N ILE A 48 -1.372 3.855 -0.724 1.00 0.24 N ATOM 260 CA ILE A 48 -0.259 4.194 -1.601 1.00 0.26 C ATOM 261 C ILE A 48 0.990 4.511 -0.791 1.00 0.24 C ATOM 262 O ILE A 48 2.091 4.090 -1.140 1.00 0.24 O ATOM 263 CB ILE A 48 -0.607 5.388 -2.508 1.00 0.32 C ATOM 264 CG1 ILE A 48 -1.940 5.120 -3.221 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.507 5.637 -3.517 1.00 0.39 C ATOM 266 CD1 ILE A 48 -1.905 3.945 -4.181 1.00 0.89 C ATOM 0 H ILE A 48 -2.218 4.400 -0.887 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.063 3.326 -2.231 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.708 6.284 -1.896 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.711 4.940 -2.471 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.232 6.015 -3.770 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.243 6.485 -4.149 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.435 5.854 -2.988 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.641 4.750 -4.137 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -2.885 3.823 -4.643 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.160 4.129 -4.955 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.645 3.037 -3.636 1.00 0.89 H new ATOM 278 N ALA A 49 0.808 5.221 0.315 1.00 0.26 N ATOM 279 CA ALA A 49 1.919 5.522 1.197 1.00 0.29 C ATOM 280 C ALA A 49 2.503 4.225 1.755 1.00 0.23 C ATOM 281 O ALA A 49 3.718 4.032 1.785 1.00 0.24 O ATOM 282 CB ALA A 49 1.472 6.441 2.324 1.00 0.36 C ATOM 0 H ALA A 49 -0.092 5.595 0.618 1.00 0.26 H new ATOM 0 HA ALA A 49 2.693 6.038 0.629 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.319 6.656 2.976 1.00 0.36 H new ATOM 0 HB2 ALA A 49 1.091 7.372 1.905 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.685 5.954 2.900 1.00 0.36 H new ATOM 288 N HIS A 50 1.612 3.337 2.177 1.00 0.20 N ATOM 289 CA HIS A 50 1.992 2.018 2.671 1.00 0.17 C ATOM 290 C HIS A 50 2.743 1.225 1.598 1.00 0.13 C ATOM 291 O HIS A 50 3.836 0.716 1.844 1.00 0.15 O ATOM 292 CB HIS A 50 0.732 1.255 3.130 1.00 0.19 C ATOM 293 CG HIS A 50 0.933 -0.214 3.394 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.988 -0.772 4.649 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.068 -1.246 2.520 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.150 -2.096 4.507 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.208 -2.440 3.225 1.00 0.32 N ATOM 0 H HIS A 50 0.607 3.510 2.187 1.00 0.20 H new ATOM 0 HA HIS A 50 2.664 2.142 3.520 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.354 1.723 4.039 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.040 1.369 2.369 1.00 0.19 H new ATOM 0 HD1 HIS A 50 0.918 -0.268 5.533 1.00 0.34 H new ATOM 0 HD2 HIS A 50 1.067 -1.155 1.444 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.224 -2.793 5.329 1.00 0.37 H new ATOM 305 N VAL A 51 2.165 1.137 0.405 1.00 0.13 N ATOM 306 CA VAL A 51 2.731 0.317 -0.661 1.00 0.14 C ATOM 307 C VAL A 51 4.084 0.866 -1.115 1.00 0.15 C ATOM 308 O VAL A 51 4.947 0.116 -1.581 1.00 0.17 O ATOM 309 CB VAL A 51 1.764 0.186 -1.868 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.752 1.437 -2.733 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.103 -1.046 -2.696 1.00 0.20 C ATOM 0 H VAL A 51 1.305 1.623 0.151 1.00 0.13 H new ATOM 0 HA VAL A 51 2.881 -0.681 -0.250 1.00 0.14 H new ATOM 0 HB VAL A 51 0.758 0.069 -1.466 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.061 1.298 -3.564 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.432 2.290 -2.135 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.754 1.621 -3.121 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.414 -1.120 -3.537 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.124 -0.964 -3.069 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.014 -1.937 -2.075 1.00 0.20 H new ATOM 321 N ARG A 52 4.270 2.173 -0.959 1.00 0.16 N ATOM 322 CA ARG A 52 5.508 2.824 -1.362 1.00 0.20 C ATOM 323 C ARG A 52 6.673 2.387 -0.471 1.00 0.18 C ATOM 324 O ARG A 52 7.836 2.510 -0.853 1.00 0.24 O ATOM 325 CB ARG A 52 5.338 4.347 -1.315 1.00 0.29 C ATOM 326 CG ARG A 52 6.460 5.116 -1.998 1.00 0.63 C ATOM 327 CD ARG A 52 6.543 4.787 -3.482 1.00 1.32 C ATOM 328 NE ARG A 52 7.627 5.512 -4.142 1.00 2.19 N ATOM 329 CZ ARG A 52 7.997 5.318 -5.407 1.00 3.12 C ATOM 330 NH1 ARG A 52 7.366 4.422 -6.161 1.00 3.46 N ATOM 331 NH2 ARG A 52 9.001 6.024 -5.919 1.00 4.10 N ATOM 0 H ARG A 52 3.576 2.802 -0.555 1.00 0.16 H new ATOM 0 HA ARG A 52 5.738 2.525 -2.385 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.391 4.611 -1.786 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.276 4.663 -0.274 1.00 0.29 H new ATOM 0 HG2 ARG A 52 6.298 6.186 -1.871 1.00 0.63 H new ATOM 0 HG3 ARG A 52 7.409 4.878 -1.518 1.00 0.63 H new ATOM 0 HD2 ARG A 52 6.694 3.715 -3.608 1.00 1.32 H new ATOM 0 HD3 ARG A 52 5.596 5.034 -3.962 1.00 1.32 H new ATOM 0 HE ARG A 52 8.133 6.212 -3.599 1.00 2.19 H new ATOM 0 HH11 ARG A 52 6.595 3.880 -5.771 1.00 3.46 H new ATOM 0 HH12 ARG A 52 7.653 4.277 -7.129 1.00 3.46 H new ATOM 0 HH21 ARG A 52 9.486 6.712 -5.343 1.00 4.10 H new ATOM 0 HH22 ARG A 52 9.286 5.877 -6.887 1.00 4.10 H new ATOM 345 N GLN A 53 6.352 1.842 0.698 1.00 0.18 N ATOM 346 CA GLN A 53 7.358 1.407 1.655 1.00 0.24 C ATOM 347 C GLN A 53 8.150 0.217 1.131 1.00 0.29 C ATOM 348 O GLN A 53 9.331 0.061 1.442 1.00 0.40 O ATOM 349 CB GLN A 53 6.700 1.046 2.970 1.00 0.33 C ATOM 350 CG GLN A 53 6.201 2.254 3.733 1.00 0.81 C ATOM 351 CD GLN A 53 7.302 3.251 4.039 1.00 1.20 C ATOM 352 OE1 GLN A 53 8.466 2.882 4.203 1.00 1.70 O ATOM 353 NE2 GLN A 53 6.943 4.522 4.123 1.00 1.91 N ATOM 0 H GLN A 53 5.391 1.691 1.006 1.00 0.18 H new ATOM 0 HA GLN A 53 8.052 2.233 1.808 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.864 0.373 2.779 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.413 0.501 3.589 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.421 2.747 3.153 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.745 1.925 4.667 1.00 0.81 H new ATOM 0 HE21 GLN A 53 5.968 4.787 3.981 1.00 1.91 H new ATOM 0 HE22 GLN A 53 7.641 5.236 4.330 1.00 1.91 H new ATOM 362 N HIS A 54 7.495 -0.612 0.321 1.00 0.29 N ATOM 363 CA HIS A 54 8.142 -1.786 -0.262 1.00 0.40 C ATOM 364 C HIS A 54 9.103 -1.358 -1.363 1.00 0.49 C ATOM 365 O HIS A 54 9.924 -2.142 -1.837 1.00 0.63 O ATOM 366 CB HIS A 54 7.104 -2.764 -0.830 1.00 0.42 C ATOM 367 CG HIS A 54 6.180 -3.348 0.198 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.188 -4.674 0.578 1.00 0.43 N ATOM 369 CD2 HIS A 54 5.190 -2.764 0.909 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.219 -4.847 1.495 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.585 -3.716 1.726 1.00 0.37 N ATOM 0 H HIS A 54 6.518 -0.493 0.054 1.00 0.29 H new ATOM 0 HA HIS A 54 8.696 -2.294 0.527 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.510 -2.248 -1.584 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.626 -3.576 -1.336 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.817 -5.396 0.226 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.912 -1.722 0.852 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.992 -5.787 1.977 1.00 0.41 H new ATOM 379 N THR A 55 8.983 -0.105 -1.768 1.00 0.52 N ATOM 380 CA THR A 55 9.854 0.459 -2.783 1.00 0.70 C ATOM 381 C THR A 55 10.756 1.514 -2.149 1.00 0.93 C ATOM 382 O THR A 55 11.400 2.310 -2.833 1.00 1.29 O ATOM 383 CB THR A 55 9.019 1.081 -3.922 1.00 0.88 C ATOM 384 OG1 THR A 55 7.908 0.222 -4.209 1.00 1.18 O ATOM 385 CG2 THR A 55 9.849 1.262 -5.186 1.00 1.63 C ATOM 0 H THR A 55 8.285 0.545 -1.406 1.00 0.52 H new ATOM 0 HA THR A 55 10.472 -0.333 -3.206 1.00 0.70 H new ATOM 0 HB THR A 55 8.673 2.063 -3.597 1.00 0.88 H new ATOM 0 HG1 THR A 55 7.371 0.611 -4.931 1.00 1.18 H new ATOM 0 HG21 THR A 55 9.230 1.702 -5.968 1.00 1.63 H new ATOM 0 HG22 THR A 55 10.692 1.921 -4.977 1.00 1.63 H new ATOM 0 HG23 THR A 55 10.220 0.293 -5.520 1.00 1.63 H new ATOM 393 N GLY A 56 10.799 1.502 -0.827 1.00 1.02 N ATOM 394 CA GLY A 56 11.602 2.460 -0.106 1.00 1.44 C ATOM 395 C GLY A 56 12.571 1.791 0.837 1.00 1.76 C ATOM 396 O GLY A 56 12.523 0.577 1.037 1.00 2.33 O ATOM 0 H GLY A 56 10.289 0.842 -0.240 1.00 1.02 H new ATOM 0 HA2 GLY A 56 12.154 3.077 -0.815 1.00 1.44 H new ATOM 0 HA3 GLY A 56 10.950 3.128 0.458 1.00 1.44 H new ATOM 400 N GLU A 57 13.436 2.594 1.427 1.00 2.20 N ATOM 401 CA GLU A 57 14.471 2.095 2.318 1.00 2.95 C ATOM 402 C GLU A 57 13.916 1.808 3.711 1.00 3.88 C ATOM 403 O GLU A 57 12.782 2.175 4.031 1.00 4.16 O ATOM 404 CB GLU A 57 15.597 3.119 2.394 1.00 3.08 C ATOM 405 CG GLU A 57 16.305 3.317 1.070 1.00 3.47 C ATOM 406 CD GLU A 57 17.339 4.418 1.109 1.00 3.95 C ATOM 407 OE1 GLU A 57 18.462 4.163 1.580 1.00 4.44 O ATOM 408 OE2 GLU A 57 17.033 5.543 0.663 1.00 4.20 O ATOM 0 H GLU A 57 13.443 3.607 1.304 1.00 2.20 H new ATOM 0 HA GLU A 57 14.853 1.155 1.921 1.00 2.95 H new ATOM 0 HB2 GLU A 57 15.191 4.073 2.729 1.00 3.08 H new ATOM 0 HB3 GLU A 57 16.321 2.800 3.143 1.00 3.08 H new ATOM 0 HG2 GLU A 57 16.788 2.384 0.780 1.00 3.47 H new ATOM 0 HG3 GLU A 57 15.567 3.547 0.301 1.00 3.47 H new ATOM 415 N LYS A 58 14.713 1.144 4.533 1.00 4.76 N ATOM 416 CA LYS A 58 14.310 0.812 5.891 1.00 5.91 C ATOM 417 C LYS A 58 14.793 1.884 6.864 1.00 6.41 C ATOM 418 O LYS A 58 15.928 1.774 7.364 1.00 6.49 O ATOM 419 CB LYS A 58 14.861 -0.564 6.285 1.00 6.82 C ATOM 420 CG LYS A 58 14.311 -1.699 5.431 1.00 7.15 C ATOM 421 CD LYS A 58 12.825 -1.904 5.671 1.00 8.13 C ATOM 422 CE LYS A 58 12.218 -2.858 4.655 1.00 8.58 C ATOM 423 NZ LYS A 58 12.247 -2.293 3.280 1.00 8.74 N ATOM 0 H LYS A 58 15.648 0.823 4.282 1.00 4.76 H new ATOM 0 HA LYS A 58 13.222 0.774 5.935 1.00 5.91 H new ATOM 0 HB2 LYS A 58 15.948 -0.550 6.202 1.00 6.82 H new ATOM 0 HB3 LYS A 58 14.623 -0.757 7.331 1.00 6.82 H new ATOM 0 HG2 LYS A 58 14.484 -1.480 4.377 1.00 7.15 H new ATOM 0 HG3 LYS A 58 14.848 -2.620 5.658 1.00 7.15 H new ATOM 0 HD2 LYS A 58 12.669 -2.296 6.676 1.00 8.13 H new ATOM 0 HD3 LYS A 58 12.312 -0.944 5.620 1.00 8.13 H new ATOM 0 HE2 LYS A 58 12.763 -3.802 4.672 1.00 8.58 H new ATOM 0 HE3 LYS A 58 11.188 -3.080 4.935 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 11.573 -2.808 2.679 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 11.983 -1.287 3.312 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 13.205 -2.387 2.886 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.595 -3.614 2.070 1.00 0.30 ZN