USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 235 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 78 HIS HE2 : A 78 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 61 LYS NZ :NH3+ -169:sc= 1.25 (180deg=1.16) USER MOD Single : A 67 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.714) USER MOD Single : A 68 GLN : amide:sc= -2.92! C(o=-2.9!,f=-1.6!) USER MOD Single : A 70 THR OG1 : rot -36:sc= 0.135 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -2.59! C(o=-2.6!,f=-2.8!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 72:sc= 1.2 USER MOD Single : A 86 LYS NZ :NH3+ -166:sc= -0.073 (180deg=-0.342) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 9.850 6.896 3.699 1.00 1.54 N ATOM 2 CA GLY A 58 10.748 5.733 3.522 1.00 1.10 C ATOM 3 C GLY A 58 10.012 4.531 3.005 1.00 0.80 C ATOM 4 O GLY A 58 8.783 4.519 3.005 1.00 0.71 O ATOM 0 HA2 GLY A 58 11.548 5.994 2.830 1.00 1.10 H new ATOM 0 HA3 GLY A 58 11.218 5.489 4.475 1.00 1.10 H new ATOM 8 N PRO A 59 10.746 3.508 2.537 1.00 0.80 N ATOM 9 CA PRO A 59 10.148 2.351 1.874 1.00 0.76 C ATOM 10 C PRO A 59 9.128 1.635 2.742 1.00 0.64 C ATOM 11 O PRO A 59 9.459 1.035 3.768 1.00 0.92 O ATOM 12 CB PRO A 59 11.344 1.436 1.609 1.00 1.20 C ATOM 13 CG PRO A 59 12.523 2.339 1.608 1.00 1.27 C ATOM 14 CD PRO A 59 12.213 3.405 2.614 1.00 1.04 C ATOM 0 HA PRO A 59 9.601 2.644 0.978 1.00 0.76 H new ATOM 0 HB2 PRO A 59 11.434 0.670 2.379 1.00 1.20 H new ATOM 0 HB3 PRO A 59 11.242 0.919 0.655 1.00 1.20 H new ATOM 0 HG2 PRO A 59 13.431 1.799 1.876 1.00 1.27 H new ATOM 0 HG3 PRO A 59 12.687 2.768 0.620 1.00 1.27 H new ATOM 0 HD2 PRO A 59 12.547 3.127 3.614 1.00 1.04 H new ATOM 0 HD3 PRO A 59 12.699 4.349 2.366 1.00 1.04 H new ATOM 22 N LEU A 60 7.894 1.672 2.292 1.00 0.38 N ATOM 23 CA LEU A 60 6.810 0.973 2.958 1.00 0.29 C ATOM 24 C LEU A 60 6.359 -0.208 2.124 1.00 0.31 C ATOM 25 O LEU A 60 5.863 -0.035 1.017 1.00 0.52 O ATOM 26 CB LEU A 60 5.627 1.910 3.218 1.00 0.29 C ATOM 27 CG LEU A 60 5.933 3.132 4.087 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.675 3.956 4.308 1.00 0.50 C ATOM 29 CD2 LEU A 60 6.531 2.707 5.418 1.00 0.51 C ATOM 0 H LEU A 60 7.611 2.185 1.457 1.00 0.38 H new ATOM 0 HA LEU A 60 7.180 0.614 3.918 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.242 2.255 2.259 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.831 1.338 3.694 1.00 0.29 H new ATOM 0 HG LEU A 60 6.664 3.750 3.565 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.911 4.821 4.928 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.287 4.293 3.347 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.923 3.345 4.808 1.00 0.50 H new ATOM 0 HD21 LEU A 60 6.741 3.590 6.021 1.00 0.51 H new ATOM 0 HD22 LEU A 60 5.825 2.067 5.946 1.00 0.51 H new ATOM 0 HD23 LEU A 60 7.457 2.159 5.243 1.00 0.51 H new ATOM 41 N LYS A 61 6.526 -1.403 2.656 1.00 0.26 N ATOM 42 CA LYS A 61 6.246 -2.602 1.889 1.00 0.29 C ATOM 43 C LYS A 61 4.770 -2.940 1.899 1.00 0.27 C ATOM 44 O LYS A 61 4.107 -2.904 2.937 1.00 0.38 O ATOM 45 CB LYS A 61 7.049 -3.800 2.406 1.00 0.46 C ATOM 46 CG LYS A 61 8.449 -3.907 1.815 1.00 0.83 C ATOM 47 CD LYS A 61 9.321 -2.733 2.219 1.00 1.03 C ATOM 48 CE LYS A 61 9.475 -2.669 3.734 1.00 1.48 C ATOM 49 NZ LYS A 61 10.361 -1.561 4.182 1.00 1.99 N ATOM 0 H LYS A 61 6.851 -1.570 3.608 1.00 0.26 H new ATOM 0 HA LYS A 61 6.549 -2.392 0.863 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.128 -3.731 3.491 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.501 -4.715 2.184 1.00 0.46 H new ATOM 0 HG2 LYS A 61 8.913 -4.836 2.146 1.00 0.83 H new ATOM 0 HG3 LYS A 61 8.382 -3.954 0.728 1.00 0.83 H new ATOM 0 HD2 LYS A 61 10.302 -2.826 1.753 1.00 1.03 H new ATOM 0 HD3 LYS A 61 8.881 -1.805 1.854 1.00 1.03 H new ATOM 0 HE2 LYS A 61 8.492 -2.547 4.189 1.00 1.48 H new ATOM 0 HE3 LYS A 61 9.877 -3.616 4.093 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 10.578 -1.677 5.192 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 11.245 -1.580 3.634 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 9.881 -0.651 4.033 1.00 1.99 H new ATOM 63 N CYS A 62 4.266 -3.249 0.721 1.00 0.23 N ATOM 64 CA CYS A 62 2.946 -3.780 0.579 1.00 0.24 C ATOM 65 C CYS A 62 2.987 -5.250 0.952 1.00 0.27 C ATOM 66 O CYS A 62 3.361 -6.075 0.130 1.00 0.33 O ATOM 67 CB CYS A 62 2.447 -3.624 -0.863 1.00 0.26 C ATOM 68 SG CYS A 62 0.821 -4.377 -1.099 1.00 0.46 S ATOM 0 H CYS A 62 4.769 -3.135 -0.159 1.00 0.23 H new ATOM 0 HA CYS A 62 2.262 -3.237 1.231 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.397 -2.565 -1.117 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.162 -4.083 -1.546 1.00 0.26 H new ATOM 73 N ARG A 63 2.626 -5.571 2.188 1.00 0.46 N ATOM 74 CA ARG A 63 2.677 -6.951 2.674 1.00 0.55 C ATOM 75 C ARG A 63 1.852 -7.883 1.779 1.00 0.45 C ATOM 76 O ARG A 63 2.094 -9.089 1.719 1.00 0.52 O ATOM 77 CB ARG A 63 2.188 -7.006 4.126 1.00 0.77 C ATOM 78 CG ARG A 63 2.340 -8.365 4.788 1.00 1.41 C ATOM 79 CD ARG A 63 1.006 -9.079 4.913 1.00 1.67 C ATOM 80 NE ARG A 63 0.071 -8.354 5.771 1.00 2.32 N ATOM 81 CZ ARG A 63 -0.992 -8.911 6.350 1.00 2.91 C ATOM 82 NH1 ARG A 63 -1.247 -10.205 6.177 1.00 3.00 N ATOM 83 NH2 ARG A 63 -1.796 -8.181 7.108 1.00 3.86 N ATOM 0 H ARG A 63 2.294 -4.895 2.876 1.00 0.46 H new ATOM 0 HA ARG A 63 3.710 -7.297 2.638 1.00 0.55 H new ATOM 0 HB2 ARG A 63 2.737 -6.267 4.710 1.00 0.77 H new ATOM 0 HB3 ARG A 63 1.137 -6.717 4.154 1.00 0.77 H new ATOM 0 HG2 ARG A 63 3.028 -8.978 4.207 1.00 1.41 H new ATOM 0 HG3 ARG A 63 2.781 -8.241 5.777 1.00 1.41 H new ATOM 0 HD2 ARG A 63 0.567 -9.202 3.923 1.00 1.67 H new ATOM 0 HD3 ARG A 63 1.167 -10.079 5.317 1.00 1.67 H new ATOM 0 HE ARG A 63 0.242 -7.362 5.936 1.00 2.32 H new ATOM 0 HH11 ARG A 63 -0.628 -10.774 5.600 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -2.062 -10.628 6.622 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -1.602 -7.190 7.250 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -2.609 -8.610 7.550 1.00 3.86 H new ATOM 97 N GLU A 64 0.897 -7.303 1.061 1.00 0.38 N ATOM 98 CA GLU A 64 0.061 -8.049 0.132 1.00 0.35 C ATOM 99 C GLU A 64 0.844 -8.457 -1.117 1.00 0.30 C ATOM 100 O GLU A 64 0.656 -9.549 -1.648 1.00 0.40 O ATOM 101 CB GLU A 64 -1.139 -7.197 -0.280 1.00 0.43 C ATOM 102 CG GLU A 64 -2.003 -6.744 0.883 1.00 0.62 C ATOM 103 CD GLU A 64 -2.709 -7.895 1.561 1.00 1.39 C ATOM 104 OE1 GLU A 64 -3.789 -8.301 1.088 1.00 1.91 O ATOM 105 OE2 GLU A 64 -2.185 -8.397 2.573 1.00 2.18 O ATOM 0 H GLU A 64 0.682 -6.307 1.107 1.00 0.38 H new ATOM 0 HA GLU A 64 -0.278 -8.954 0.636 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.781 -6.319 -0.817 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.754 -7.767 -0.976 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.382 -6.223 1.612 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.743 -6.028 0.525 1.00 0.62 H new ATOM 112 N CYS A 65 1.728 -7.575 -1.577 1.00 0.22 N ATOM 113 CA CYS A 65 2.439 -7.788 -2.837 1.00 0.23 C ATOM 114 C CYS A 65 3.913 -8.138 -2.628 1.00 0.24 C ATOM 115 O CYS A 65 4.458 -9.004 -3.311 1.00 0.32 O ATOM 116 CB CYS A 65 2.351 -6.527 -3.688 1.00 0.22 C ATOM 117 SG CYS A 65 0.718 -6.141 -4.308 1.00 0.32 S ATOM 0 H CYS A 65 1.969 -6.707 -1.098 1.00 0.22 H new ATOM 0 HA CYS A 65 1.963 -8.632 -3.336 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.707 -5.683 -3.097 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.029 -6.631 -4.535 1.00 0.22 H new ATOM 122 N GLY A 66 4.555 -7.454 -1.691 1.00 0.22 N ATOM 123 CA GLY A 66 5.976 -7.650 -1.464 1.00 0.30 C ATOM 124 C GLY A 66 6.782 -6.453 -1.932 1.00 0.30 C ATOM 125 O GLY A 66 7.991 -6.377 -1.715 1.00 0.40 O ATOM 0 H GLY A 66 4.117 -6.764 -1.081 1.00 0.22 H new ATOM 0 HA2 GLY A 66 6.156 -7.819 -0.402 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.310 -8.544 -1.991 1.00 0.30 H new ATOM 129 N LYS A 67 6.091 -5.519 -2.574 1.00 0.26 N ATOM 130 CA LYS A 67 6.689 -4.300 -3.072 1.00 0.29 C ATOM 131 C LYS A 67 6.715 -3.256 -1.969 1.00 0.31 C ATOM 132 O LYS A 67 6.290 -3.517 -0.856 1.00 0.65 O ATOM 133 CB LYS A 67 5.919 -3.793 -4.292 1.00 0.42 C ATOM 134 CG LYS A 67 4.428 -3.639 -4.058 1.00 0.58 C ATOM 135 CD LYS A 67 3.657 -3.669 -5.364 1.00 0.70 C ATOM 136 CE LYS A 67 3.558 -2.299 -6.021 1.00 0.89 C ATOM 137 NZ LYS A 67 4.822 -1.870 -6.676 1.00 1.28 N ATOM 0 H LYS A 67 5.091 -5.593 -2.762 1.00 0.26 H new ATOM 0 HA LYS A 67 7.714 -4.501 -3.383 1.00 0.29 H new ATOM 0 HB2 LYS A 67 6.331 -2.830 -4.595 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.077 -4.482 -5.121 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.076 -4.439 -3.407 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.234 -2.699 -3.541 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.142 -4.362 -6.051 1.00 0.70 H new ATOM 0 HD3 LYS A 67 2.653 -4.052 -5.180 1.00 0.70 H new ATOM 0 HE2 LYS A 67 2.760 -2.316 -6.763 1.00 0.89 H new ATOM 0 HE3 LYS A 67 3.278 -1.562 -5.268 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 4.607 -1.188 -7.431 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 5.443 -1.423 -5.972 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 5.301 -2.699 -7.083 1.00 1.28 H new ATOM 151 N GLN A 68 7.199 -2.088 -2.297 1.00 0.34 N ATOM 152 CA GLN A 68 7.446 -1.033 -1.319 1.00 0.33 C ATOM 153 C GLN A 68 7.178 0.348 -1.911 1.00 0.35 C ATOM 154 O GLN A 68 7.268 0.538 -3.125 1.00 0.45 O ATOM 155 CB GLN A 68 8.894 -1.106 -0.847 1.00 0.48 C ATOM 156 CG GLN A 68 9.897 -0.956 -1.978 1.00 1.24 C ATOM 157 CD GLN A 68 11.324 -1.098 -1.510 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.876 -2.199 -1.477 1.00 1.77 O ATOM 159 NE2 GLN A 68 11.938 0.012 -1.145 1.00 1.50 N ATOM 0 H GLN A 68 7.439 -1.828 -3.254 1.00 0.34 H new ATOM 0 HA GLN A 68 6.767 -1.184 -0.479 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.069 -0.324 -0.108 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.059 -2.060 -0.347 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.693 -1.706 -2.742 1.00 1.24 H new ATOM 0 HG3 GLN A 68 9.768 0.020 -2.447 1.00 1.24 H new ATOM 0 HE21 GLN A 68 11.446 0.904 -1.187 1.00 1.50 H new ATOM 0 HE22 GLN A 68 12.905 -0.023 -0.821 1.00 1.50 H new ATOM 168 N PHE A 69 6.843 1.301 -1.051 1.00 0.33 N ATOM 169 CA PHE A 69 6.624 2.681 -1.474 1.00 0.39 C ATOM 170 C PHE A 69 7.300 3.633 -0.504 1.00 0.49 C ATOM 171 O PHE A 69 7.010 3.614 0.688 1.00 0.87 O ATOM 172 CB PHE A 69 5.127 3.004 -1.549 1.00 0.41 C ATOM 173 CG PHE A 69 4.413 2.360 -2.705 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.058 1.021 -2.652 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.099 3.086 -3.839 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.407 0.421 -3.710 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.448 2.492 -4.900 1.00 0.59 C ATOM 178 CZ PHE A 69 3.090 1.182 -4.843 1.00 0.55 C ATOM 0 H PHE A 69 6.716 1.144 -0.051 1.00 0.33 H new ATOM 0 HA PHE A 69 7.054 2.802 -2.468 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.652 2.687 -0.621 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.003 4.085 -1.617 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.294 0.441 -1.772 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.367 4.131 -3.895 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.144 -0.626 -3.665 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.221 3.072 -5.782 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.562 0.729 -5.669 1.00 0.55 H new ATOM 188 N THR A 70 8.205 4.460 -1.009 1.00 0.41 N ATOM 189 CA THR A 70 8.950 5.385 -0.162 1.00 0.50 C ATOM 190 C THR A 70 8.053 6.524 0.332 1.00 0.38 C ATOM 191 O THR A 70 8.428 7.290 1.224 1.00 0.51 O ATOM 192 CB THR A 70 10.184 5.951 -0.907 1.00 0.73 C ATOM 193 OG1 THR A 70 11.064 6.615 0.011 1.00 1.77 O ATOM 194 CG2 THR A 70 9.770 6.921 -2.008 1.00 1.10 C ATOM 0 H THR A 70 8.442 4.510 -2.000 1.00 0.41 H new ATOM 0 HA THR A 70 9.302 4.827 0.706 1.00 0.50 H new ATOM 0 HB THR A 70 10.706 5.110 -1.364 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.536 7.071 0.699 1.00 1.77 H new ATOM 0 HG21 THR A 70 10.659 7.301 -2.512 1.00 1.10 H new ATOM 0 HG22 THR A 70 9.137 6.404 -2.729 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.218 7.753 -1.571 1.00 1.10 H new ATOM 202 N THR A 71 6.861 6.617 -0.244 1.00 0.35 N ATOM 203 CA THR A 71 5.892 7.633 0.139 1.00 0.26 C ATOM 204 C THR A 71 4.701 6.986 0.855 1.00 0.20 C ATOM 205 O THR A 71 4.111 6.017 0.367 1.00 0.21 O ATOM 206 CB THR A 71 5.404 8.403 -1.103 1.00 0.36 C ATOM 207 OG1 THR A 71 6.529 8.828 -1.885 1.00 0.90 O ATOM 208 CG2 THR A 71 4.576 9.617 -0.709 1.00 0.85 C ATOM 0 H THR A 71 6.541 5.994 -0.985 1.00 0.35 H new ATOM 0 HA THR A 71 6.375 8.334 0.819 1.00 0.26 H new ATOM 0 HB THR A 71 4.776 7.732 -1.690 1.00 0.36 H new ATOM 0 HG1 THR A 71 6.213 9.316 -2.674 1.00 0.90 H new ATOM 0 HG21 THR A 71 4.246 10.140 -1.607 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.706 9.294 -0.137 1.00 0.85 H new ATOM 0 HG23 THR A 71 5.182 10.288 -0.100 1.00 0.85 H new ATOM 216 N SER A 72 4.360 7.543 2.017 1.00 0.22 N ATOM 217 CA SER A 72 3.341 6.977 2.895 1.00 0.29 C ATOM 218 C SER A 72 1.950 7.017 2.269 1.00 0.27 C ATOM 219 O SER A 72 1.184 6.059 2.387 1.00 0.31 O ATOM 220 CB SER A 72 3.335 7.732 4.222 1.00 0.40 C ATOM 221 OG SER A 72 4.598 7.650 4.858 1.00 1.42 O ATOM 0 H SER A 72 4.784 8.399 2.374 1.00 0.22 H new ATOM 0 HA SER A 72 3.592 5.929 3.060 1.00 0.29 H new ATOM 0 HB2 SER A 72 3.078 8.777 4.049 1.00 0.40 H new ATOM 0 HB3 SER A 72 2.567 7.319 4.876 1.00 0.40 H new ATOM 0 HG SER A 72 4.570 8.142 5.705 1.00 1.42 H new ATOM 227 N GLY A 73 1.622 8.127 1.621 1.00 0.27 N ATOM 228 CA GLY A 73 0.321 8.271 0.993 1.00 0.32 C ATOM 229 C GLY A 73 0.107 7.285 -0.130 1.00 0.28 C ATOM 230 O GLY A 73 -1.002 6.783 -0.316 1.00 0.32 O ATOM 0 H GLY A 73 2.236 8.935 1.518 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.458 8.136 1.744 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.218 9.285 0.606 1.00 0.32 H new ATOM 234 N ASN A 74 1.170 6.995 -0.868 1.00 0.25 N ATOM 235 CA ASN A 74 1.098 6.032 -1.958 1.00 0.26 C ATOM 236 C ASN A 74 0.749 4.655 -1.425 1.00 0.21 C ATOM 237 O ASN A 74 -0.177 4.021 -1.911 1.00 0.24 O ATOM 238 CB ASN A 74 2.418 5.961 -2.729 1.00 0.33 C ATOM 239 CG ASN A 74 2.744 7.238 -3.479 1.00 0.89 C ATOM 240 OD1 ASN A 74 3.911 7.568 -3.675 1.00 1.81 O ATOM 241 ND2 ASN A 74 1.724 7.962 -3.912 1.00 1.45 N ATOM 0 H ASN A 74 2.091 7.412 -0.732 1.00 0.25 H new ATOM 0 HA ASN A 74 0.317 6.367 -2.641 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.227 5.741 -2.032 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.373 5.133 -3.437 1.00 0.33 H new ATOM 0 HD21 ASN A 74 1.894 8.826 -4.427 1.00 1.45 H new ATOM 0 HD22 ASN A 74 0.768 7.656 -3.730 1.00 1.45 H new ATOM 248 N LEU A 75 1.480 4.213 -0.403 1.00 0.18 N ATOM 249 CA LEU A 75 1.275 2.889 0.175 1.00 0.18 C ATOM 250 C LEU A 75 -0.076 2.825 0.889 1.00 0.16 C ATOM 251 O LEU A 75 -0.729 1.782 0.905 1.00 0.19 O ATOM 252 CB LEU A 75 2.414 2.565 1.151 1.00 0.22 C ATOM 253 CG LEU A 75 2.660 1.082 1.464 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.843 0.645 2.666 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.344 0.212 0.263 1.00 0.36 C ATOM 0 H LEU A 75 2.221 4.755 0.042 1.00 0.18 H new ATOM 0 HA LEU A 75 1.276 2.148 -0.625 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.336 2.984 0.748 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.213 3.081 2.090 1.00 0.22 H new ATOM 0 HG LEU A 75 3.717 0.961 1.702 1.00 0.22 H new ATOM 0 HD11 LEU A 75 2.032 -0.409 2.871 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.126 1.240 3.534 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.783 0.790 2.457 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.527 -0.833 0.513 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.298 0.341 -0.015 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.980 0.502 -0.574 1.00 0.36 H new ATOM 267 N LYS A 76 -0.493 3.941 1.475 1.00 0.16 N ATOM 268 CA LYS A 76 -1.784 4.007 2.148 1.00 0.21 C ATOM 269 C LYS A 76 -2.916 3.838 1.145 1.00 0.18 C ATOM 270 O LYS A 76 -3.800 3.004 1.332 1.00 0.19 O ATOM 271 CB LYS A 76 -1.928 5.330 2.908 1.00 0.32 C ATOM 272 CG LYS A 76 -3.246 5.500 3.666 1.00 1.06 C ATOM 273 CD LYS A 76 -3.381 4.537 4.845 1.00 0.95 C ATOM 274 CE LYS A 76 -3.981 3.199 4.433 1.00 1.26 C ATOM 275 NZ LYS A 76 -4.198 2.303 5.598 1.00 1.93 N ATOM 0 H LYS A 76 0.042 4.809 1.498 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.839 3.191 2.869 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.105 5.416 3.617 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -1.825 6.152 2.199 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -3.321 6.525 4.030 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -4.078 5.344 2.979 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -2.400 4.371 5.290 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -4.006 4.992 5.613 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -4.930 3.369 3.925 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -3.319 2.710 3.718 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -4.607 1.404 5.273 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -3.289 2.119 6.069 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -4.850 2.758 6.269 1.00 1.93 H new ATOM 289 N ARG A 77 -2.882 4.623 0.073 1.00 0.19 N ATOM 290 CA ARG A 77 -3.879 4.500 -0.987 1.00 0.22 C ATOM 291 C ARG A 77 -3.750 3.127 -1.651 1.00 0.19 C ATOM 292 O ARG A 77 -4.740 2.515 -2.053 1.00 0.23 O ATOM 293 CB ARG A 77 -3.704 5.637 -2.009 1.00 0.30 C ATOM 294 CG ARG A 77 -4.868 5.805 -2.984 1.00 1.10 C ATOM 295 CD ARG A 77 -4.825 4.788 -4.114 1.00 1.76 C ATOM 296 NE ARG A 77 -5.890 5.008 -5.089 1.00 2.34 N ATOM 297 CZ ARG A 77 -5.872 4.516 -6.329 1.00 3.09 C ATOM 298 NH1 ARG A 77 -4.878 3.723 -6.714 1.00 3.40 N ATOM 299 NH2 ARG A 77 -6.846 4.807 -7.177 1.00 3.92 N ATOM 0 H ARG A 77 -2.181 5.346 -0.085 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.880 4.584 -0.564 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.562 6.573 -1.469 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.793 5.457 -2.580 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -5.809 5.705 -2.444 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -4.846 6.811 -3.403 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -3.858 4.843 -4.615 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -4.914 3.783 -3.701 1.00 1.76 H new ATOM 0 HE ARG A 77 -6.693 5.570 -4.806 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -4.129 3.491 -6.062 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -4.864 3.347 -7.662 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -7.615 5.410 -6.883 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -6.828 4.428 -8.124 1.00 3.92 H new ATOM 313 N HIS A 78 -2.518 2.649 -1.735 1.00 0.17 N ATOM 314 CA HIS A 78 -2.217 1.335 -2.287 1.00 0.21 C ATOM 315 C HIS A 78 -2.910 0.232 -1.483 1.00 0.17 C ATOM 316 O HIS A 78 -3.623 -0.606 -2.040 1.00 0.20 O ATOM 317 CB HIS A 78 -0.698 1.141 -2.277 1.00 0.26 C ATOM 318 CG HIS A 78 -0.212 -0.110 -2.921 1.00 0.29 C ATOM 319 ND1 HIS A 78 0.033 -0.228 -4.266 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.120 -1.301 -2.370 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.494 -1.455 -4.496 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.569 -2.160 -3.375 1.00 0.35 N ATOM 0 H HIS A 78 -1.695 3.163 -1.421 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.590 1.273 -3.309 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.236 1.991 -2.779 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.353 1.155 -1.243 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.113 0.498 -4.967 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.049 -1.547 -1.321 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.771 -1.829 -5.471 1.00 0.49 H new ATOM 330 N LEU A 79 -2.718 0.250 -0.170 1.00 0.18 N ATOM 331 CA LEU A 79 -3.307 -0.757 0.700 1.00 0.21 C ATOM 332 C LEU A 79 -4.797 -0.515 0.897 1.00 0.21 C ATOM 333 O LEU A 79 -5.528 -1.419 1.291 1.00 0.25 O ATOM 334 CB LEU A 79 -2.588 -0.804 2.048 1.00 0.32 C ATOM 335 CG LEU A 79 -1.143 -1.301 1.993 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.611 -1.520 3.399 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.042 -2.583 1.184 1.00 0.48 C ATOM 0 H LEU A 79 -2.159 0.952 0.315 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.185 -1.724 0.212 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.596 0.196 2.482 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.153 -1.449 2.722 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.537 -0.540 1.501 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.419 -1.874 3.347 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.645 -0.581 3.951 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.225 -2.263 3.909 1.00 0.51 H new ATOM 0 HD21 LEU A 79 -0.005 -2.917 1.159 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.660 -3.354 1.645 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.388 -2.400 0.167 1.00 0.48 H new ATOM 349 N ARG A 80 -5.242 0.708 0.631 1.00 0.23 N ATOM 350 CA ARG A 80 -6.666 1.020 0.609 1.00 0.29 C ATOM 351 C ARG A 80 -7.371 0.099 -0.375 1.00 0.25 C ATOM 352 O ARG A 80 -8.300 -0.624 -0.010 1.00 0.36 O ATOM 353 CB ARG A 80 -6.877 2.481 0.215 1.00 0.40 C ATOM 354 CG ARG A 80 -8.335 2.862 0.038 1.00 0.84 C ATOM 355 CD ARG A 80 -8.487 4.319 -0.357 1.00 1.12 C ATOM 356 NE ARG A 80 -7.983 5.224 0.673 1.00 1.84 N ATOM 357 CZ ARG A 80 -7.739 6.516 0.468 1.00 2.49 C ATOM 358 NH1 ARG A 80 -7.916 7.039 -0.740 1.00 2.61 N ATOM 359 NH2 ARG A 80 -7.305 7.281 1.462 1.00 3.41 N ATOM 0 H ARG A 80 -4.635 1.502 0.427 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.085 0.867 1.603 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.434 3.121 0.978 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.344 2.678 -0.715 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.787 2.228 -0.725 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.875 2.678 0.967 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -7.952 4.499 -1.290 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -9.539 4.535 -0.546 1.00 1.12 H new ATOM 0 HE ARG A 80 -7.808 4.844 1.603 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -8.238 6.451 -1.508 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -7.730 8.029 -0.899 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -7.157 6.879 2.388 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -7.119 8.271 1.300 1.00 3.41 H new ATOM 373 N ILE A 81 -6.884 0.096 -1.611 1.00 0.21 N ATOM 374 CA ILE A 81 -7.434 -0.760 -2.652 1.00 0.27 C ATOM 375 C ILE A 81 -7.362 -2.221 -2.217 1.00 0.25 C ATOM 376 O ILE A 81 -8.303 -2.993 -2.419 1.00 0.36 O ATOM 377 CB ILE A 81 -6.673 -0.579 -3.985 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.650 0.898 -4.394 1.00 1.35 C ATOM 379 CG2 ILE A 81 -7.301 -1.422 -5.085 1.00 1.13 C ATOM 380 CD1 ILE A 81 -8.025 1.520 -4.527 1.00 1.83 C ATOM 0 H ILE A 81 -6.106 0.680 -1.916 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.474 -0.474 -2.808 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.647 -0.916 -3.838 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -6.078 1.460 -3.656 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -6.125 0.993 -5.345 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -6.749 -1.278 -6.014 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -7.267 -2.474 -4.802 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -8.338 -1.118 -5.229 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -7.925 2.565 -4.819 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -8.595 0.984 -5.286 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -8.546 1.458 -3.572 1.00 1.83 H new ATOM 392 N HIS A 82 -6.248 -2.577 -1.584 1.00 0.20 N ATOM 393 CA HIS A 82 -6.034 -3.931 -1.075 1.00 0.26 C ATOM 394 C HIS A 82 -7.033 -4.297 0.024 1.00 0.33 C ATOM 395 O HIS A 82 -7.367 -5.467 0.200 1.00 0.45 O ATOM 396 CB HIS A 82 -4.605 -4.081 -0.541 1.00 0.27 C ATOM 397 CG HIS A 82 -3.599 -4.383 -1.602 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.482 -5.610 -2.214 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.643 -3.596 -2.155 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.479 -5.527 -3.099 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.950 -4.334 -3.106 1.00 0.35 N ATOM 0 H HIS A 82 -5.471 -1.940 -1.409 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.188 -4.615 -1.910 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.318 -3.161 -0.031 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.586 -4.877 0.203 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -4.055 -6.433 -2.028 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.452 -2.565 -1.898 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -2.151 -6.343 -3.726 1.00 0.33 H new ATOM 409 N SER A 83 -7.516 -3.299 0.749 1.00 0.37 N ATOM 410 CA SER A 83 -8.408 -3.540 1.876 1.00 0.51 C ATOM 411 C SER A 83 -9.868 -3.613 1.428 1.00 0.53 C ATOM 412 O SER A 83 -10.771 -3.781 2.251 1.00 0.71 O ATOM 413 CB SER A 83 -8.224 -2.445 2.925 1.00 0.68 C ATOM 414 OG SER A 83 -6.876 -2.395 3.367 1.00 1.21 O ATOM 0 H SER A 83 -7.306 -2.315 0.578 1.00 0.37 H new ATOM 0 HA SER A 83 -8.151 -4.504 2.315 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.510 -1.481 2.505 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.883 -2.632 3.773 1.00 0.68 H new ATOM 0 HG SER A 83 -6.312 -2.029 2.655 1.00 1.21 H new ATOM 420 N GLY A 84 -10.097 -3.494 0.129 1.00 0.61 N ATOM 421 CA GLY A 84 -11.445 -3.613 -0.393 1.00 0.81 C ATOM 422 C GLY A 84 -12.178 -2.288 -0.426 1.00 1.01 C ATOM 423 O GLY A 84 -13.398 -2.247 -0.585 1.00 1.25 O ATOM 0 H GLY A 84 -9.377 -3.318 -0.572 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -11.405 -4.027 -1.401 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -12.006 -4.319 0.219 1.00 0.81 H new ATOM 427 N GLU A 85 -11.440 -1.204 -0.273 1.00 1.10 N ATOM 428 CA GLU A 85 -12.014 0.121 -0.358 1.00 1.45 C ATOM 429 C GLU A 85 -11.395 0.858 -1.533 1.00 1.94 C ATOM 430 O GLU A 85 -10.207 0.717 -1.809 1.00 2.02 O ATOM 431 CB GLU A 85 -11.832 0.891 0.954 1.00 1.69 C ATOM 432 CG GLU A 85 -10.463 0.735 1.583 1.00 2.12 C ATOM 433 CD GLU A 85 -10.319 1.534 2.857 1.00 2.55 C ATOM 434 OE1 GLU A 85 -10.581 2.755 2.830 1.00 3.18 O ATOM 435 OE2 GLU A 85 -9.945 0.946 3.894 1.00 2.80 O ATOM 0 H GLU A 85 -10.437 -1.218 -0.088 1.00 1.10 H new ATOM 0 HA GLU A 85 -13.088 0.037 -0.523 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -12.016 1.949 0.769 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -12.586 0.556 1.666 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -10.282 -0.319 1.796 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -9.701 1.052 0.871 1.00 2.12 H new ATOM 442 N LYS A 86 -12.213 1.606 -2.239 1.00 2.53 N ATOM 443 CA LYS A 86 -11.798 2.220 -3.483 1.00 3.23 C ATOM 444 C LYS A 86 -11.418 3.685 -3.282 1.00 3.64 C ATOM 445 O LYS A 86 -10.212 3.982 -3.176 1.00 4.05 O ATOM 446 CB LYS A 86 -12.933 2.091 -4.492 1.00 3.84 C ATOM 447 CG LYS A 86 -12.512 2.306 -5.929 1.00 4.55 C ATOM 448 CD LYS A 86 -13.641 1.953 -6.877 1.00 5.10 C ATOM 449 CE LYS A 86 -14.029 0.484 -6.774 1.00 5.53 C ATOM 450 NZ LYS A 86 -12.866 -0.418 -6.976 1.00 6.25 N ATOM 0 H LYS A 86 -13.177 1.806 -1.971 1.00 2.53 H new ATOM 0 HA LYS A 86 -10.911 1.709 -3.856 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -13.376 1.099 -4.399 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -13.711 2.812 -4.241 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -12.219 3.346 -6.076 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -11.638 1.694 -6.153 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -14.509 2.574 -6.656 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -13.340 2.178 -7.900 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -14.469 0.294 -5.795 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -14.795 0.259 -7.516 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -13.203 -1.389 -7.134 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -12.321 -0.102 -7.803 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -12.259 -0.396 -6.132 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 0.029 -4.206 -3.263 1.00 0.38 ZN