USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 Set 1.1: A 62 CYS SG : rot -147:sc= 0.772 USER MOD Set 1.2: A 65 CYS SG : rot 180:sc= 0.567 USER MOD Set 1.3: A 78 HIS : no HE2:sc= -0.794 K(o=-0.18,f=-5.4!) USER MOD Set 1.4: A 82 HIS : no HD1:sc= -0.73 K(o=-0.18,f=-5.5!) USER MOD Set 2.1: A 71 THR OG1 : rot -170:sc= -0.299 USER MOD Set 2.2: A 74 ASN : amide:sc= 0 K(o=-0.3,f=-1.1) USER MOD Single : A 61 LYS NZ :NH3+ 172:sc= 1.19 (180deg=1.06) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0.00404 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 77:sc= 0.143 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 7.741 1.678 2.614 1.00 0.38 N ATOM 23 CA LEU A 60 6.526 1.039 3.107 1.00 0.29 C ATOM 24 C LEU A 60 6.226 -0.242 2.345 1.00 0.31 C ATOM 25 O LEU A 60 5.952 -0.218 1.153 1.00 0.52 O ATOM 26 CB LEU A 60 5.340 1.999 3.025 1.00 0.29 C ATOM 27 CG LEU A 60 5.460 3.254 3.895 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.273 4.170 3.670 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.573 2.880 5.366 1.00 0.51 C ATOM 0 HA LEU A 60 6.690 0.777 4.152 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.212 2.306 1.987 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.436 1.461 3.312 1.00 0.29 H new ATOM 0 HG LEU A 60 6.367 3.785 3.607 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.374 5.057 4.296 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.237 4.468 2.622 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.354 3.645 3.930 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.657 3.786 5.966 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.685 2.325 5.669 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.457 2.261 5.517 1.00 0.51 H new ATOM 41 N LYS A 61 6.254 -1.353 3.055 1.00 0.26 N ATOM 42 CA LYS A 61 6.149 -2.669 2.441 1.00 0.29 C ATOM 43 C LYS A 61 4.690 -3.027 2.151 1.00 0.27 C ATOM 44 O LYS A 61 3.819 -2.848 3.004 1.00 0.38 O ATOM 45 CB LYS A 61 6.762 -3.708 3.389 1.00 0.46 C ATOM 46 CG LYS A 61 7.140 -5.033 2.740 1.00 0.83 C ATOM 47 CD LYS A 61 8.352 -4.884 1.834 1.00 1.03 C ATOM 48 CE LYS A 61 9.242 -6.118 1.876 1.00 1.48 C ATOM 49 NZ LYS A 61 8.529 -7.352 1.459 1.00 1.99 N ATOM 0 H LYS A 61 6.350 -1.373 4.070 1.00 0.26 H new ATOM 0 HA LYS A 61 6.687 -2.661 1.493 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.653 -3.278 3.846 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.054 -3.905 4.194 1.00 0.46 H new ATOM 0 HG2 LYS A 61 7.351 -5.771 3.514 1.00 0.83 H new ATOM 0 HG3 LYS A 61 6.296 -5.410 2.162 1.00 0.83 H new ATOM 0 HD2 LYS A 61 8.022 -4.708 0.810 1.00 1.03 H new ATOM 0 HD3 LYS A 61 8.928 -4.010 2.137 1.00 1.03 H new ATOM 0 HE2 LYS A 61 10.103 -5.963 1.225 1.00 1.48 H new ATOM 0 HE3 LYS A 61 9.627 -6.249 2.887 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 9.209 -8.134 1.375 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 7.809 -7.594 2.170 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 8.069 -7.193 0.540 1.00 1.99 H new ATOM 63 N CYS A 62 4.425 -3.510 0.942 1.00 0.23 N ATOM 64 CA CYS A 62 3.126 -4.053 0.614 1.00 0.24 C ATOM 65 C CYS A 62 3.172 -5.553 0.841 1.00 0.27 C ATOM 66 O CYS A 62 3.932 -6.249 0.183 1.00 0.33 O ATOM 67 CB CYS A 62 2.746 -3.759 -0.849 1.00 0.26 C ATOM 68 SG CYS A 62 1.107 -4.410 -1.263 1.00 0.46 S ATOM 0 H CYS A 62 5.099 -3.533 0.176 1.00 0.23 H new ATOM 0 HA CYS A 62 2.372 -3.587 1.248 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.763 -2.683 -1.020 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.490 -4.199 -1.513 1.00 0.26 H new ATOM 0 HG CYS A 62 1.091 -4.787 -2.507 1.00 0.46 H new ATOM 73 N ARG A 63 2.375 -6.052 1.777 1.00 0.46 N ATOM 74 CA ARG A 63 2.411 -7.471 2.120 1.00 0.55 C ATOM 75 C ARG A 63 1.798 -8.321 1.011 1.00 0.45 C ATOM 76 O ARG A 63 2.266 -9.424 0.725 1.00 0.52 O ATOM 77 CB ARG A 63 1.677 -7.733 3.437 1.00 0.77 C ATOM 78 CG ARG A 63 2.287 -7.026 4.637 1.00 1.41 C ATOM 79 CD ARG A 63 1.699 -7.552 5.937 1.00 1.67 C ATOM 80 NE ARG A 63 1.953 -8.985 6.095 1.00 2.32 N ATOM 81 CZ ARG A 63 1.030 -9.878 6.463 1.00 2.91 C ATOM 82 NH1 ARG A 63 -0.189 -9.481 6.803 1.00 3.00 N ATOM 83 NH2 ARG A 63 1.341 -11.166 6.515 1.00 3.86 N ATOM 0 H ARG A 63 1.701 -5.502 2.309 1.00 0.46 H new ATOM 0 HA ARG A 63 3.458 -7.752 2.237 1.00 0.55 H new ATOM 0 HB2 ARG A 63 0.639 -7.417 3.331 1.00 0.77 H new ATOM 0 HB3 ARG A 63 1.666 -8.806 3.628 1.00 0.77 H new ATOM 0 HG2 ARG A 63 3.367 -7.170 4.638 1.00 1.41 H new ATOM 0 HG3 ARG A 63 2.109 -5.953 4.561 1.00 1.41 H new ATOM 0 HD2 ARG A 63 2.129 -7.009 6.779 1.00 1.67 H new ATOM 0 HD3 ARG A 63 0.625 -7.367 5.954 1.00 1.67 H new ATOM 0 HE ARG A 63 2.897 -9.324 5.912 1.00 2.32 H new ATOM 0 HH11 ARG A 63 -0.426 -8.489 6.784 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -0.889 -10.168 7.083 1.00 3.00 H new ATOM 0 HH21 ARG A 63 2.283 -11.473 6.274 1.00 3.86 H new ATOM 0 HH22 ARG A 63 0.638 -11.850 6.796 1.00 3.86 H new ATOM 97 N GLU A 64 0.745 -7.801 0.399 1.00 0.38 N ATOM 98 CA GLU A 64 0.055 -8.497 -0.675 1.00 0.35 C ATOM 99 C GLU A 64 0.942 -8.654 -1.909 1.00 0.30 C ATOM 100 O GLU A 64 0.867 -9.662 -2.610 1.00 0.40 O ATOM 101 CB GLU A 64 -1.236 -7.762 -1.055 1.00 0.43 C ATOM 102 CG GLU A 64 -2.270 -7.699 0.062 1.00 0.62 C ATOM 103 CD GLU A 64 -2.117 -6.491 0.966 1.00 1.39 C ATOM 104 OE1 GLU A 64 -1.003 -6.280 1.487 1.00 2.18 O ATOM 105 OE2 GLU A 64 -3.093 -5.731 1.140 1.00 1.91 O ATOM 0 H GLU A 64 0.347 -6.891 0.631 1.00 0.38 H new ATOM 0 HA GLU A 64 -0.193 -9.492 -0.306 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.986 -6.746 -1.361 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.681 -8.255 -1.919 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -3.267 -7.689 -0.378 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.197 -8.604 0.665 1.00 0.62 H new ATOM 112 N CYS A 65 1.777 -7.659 -2.176 1.00 0.22 N ATOM 113 CA CYS A 65 2.634 -7.695 -3.348 1.00 0.23 C ATOM 114 C CYS A 65 4.041 -8.161 -2.997 1.00 0.24 C ATOM 115 O CYS A 65 4.660 -8.923 -3.741 1.00 0.32 O ATOM 116 CB CYS A 65 2.693 -6.310 -3.966 1.00 0.22 C ATOM 117 SG CYS A 65 1.143 -5.754 -4.677 1.00 0.32 S ATOM 0 H CYS A 65 1.877 -6.823 -1.600 1.00 0.22 H new ATOM 0 HA CYS A 65 2.214 -8.407 -4.059 1.00 0.23 H new ATOM 0 HB2 CYS A 65 3.006 -5.597 -3.203 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.459 -6.303 -4.742 1.00 0.22 H new ATOM 0 HG CYS A 65 1.297 -4.563 -5.175 1.00 0.32 H new ATOM 122 N GLY A 66 4.543 -7.692 -1.866 1.00 0.22 N ATOM 123 CA GLY A 66 5.881 -8.050 -1.438 1.00 0.30 C ATOM 124 C GLY A 66 6.858 -6.919 -1.673 1.00 0.30 C ATOM 125 O GLY A 66 8.010 -6.968 -1.241 1.00 0.40 O ATOM 0 H GLY A 66 4.046 -7.066 -1.232 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.869 -8.308 -0.379 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.212 -8.937 -1.978 1.00 0.30 H new ATOM 129 N LYS A 67 6.369 -5.886 -2.333 1.00 0.26 N ATOM 130 CA LYS A 67 7.166 -4.744 -2.702 1.00 0.29 C ATOM 131 C LYS A 67 7.120 -3.693 -1.613 1.00 0.31 C ATOM 132 O LYS A 67 6.507 -3.886 -0.572 1.00 0.65 O ATOM 133 CB LYS A 67 6.669 -4.167 -4.014 1.00 0.42 C ATOM 134 CG LYS A 67 5.184 -3.909 -4.031 1.00 0.58 C ATOM 135 CD LYS A 67 4.755 -3.416 -5.387 1.00 0.70 C ATOM 136 CE LYS A 67 5.067 -1.940 -5.570 1.00 0.89 C ATOM 137 NZ LYS A 67 4.734 -1.462 -6.937 1.00 1.28 N ATOM 0 H LYS A 67 5.395 -5.821 -2.629 1.00 0.26 H new ATOM 0 HA LYS A 67 8.200 -5.064 -2.827 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.195 -3.233 -4.214 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.920 -4.854 -4.822 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.646 -4.824 -3.782 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.927 -3.172 -3.270 1.00 0.58 H new ATOM 0 HD2 LYS A 67 5.260 -3.994 -6.161 1.00 0.70 H new ATOM 0 HD3 LYS A 67 3.685 -3.581 -5.513 1.00 0.70 H new ATOM 0 HE2 LYS A 67 4.508 -1.358 -4.837 1.00 0.89 H new ATOM 0 HE3 LYS A 67 6.125 -1.767 -5.374 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 4.963 -0.451 -7.017 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 5.286 -1.998 -7.636 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 3.719 -1.602 -7.116 1.00 1.28 H new ATOM 151 N GLN A 68 7.752 -2.581 -1.881 1.00 0.34 N ATOM 152 CA GLN A 68 7.947 -1.535 -0.886 1.00 0.33 C ATOM 153 C GLN A 68 7.835 -0.162 -1.546 1.00 0.35 C ATOM 154 O GLN A 68 8.281 0.022 -2.678 1.00 0.45 O ATOM 155 CB GLN A 68 9.319 -1.710 -0.228 1.00 0.48 C ATOM 156 CG GLN A 68 9.477 -0.970 1.090 1.00 1.24 C ATOM 157 CD GLN A 68 10.827 -1.218 1.729 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.825 -1.420 1.037 1.00 1.77 O ATOM 159 NE2 GLN A 68 10.865 -1.225 3.051 1.00 1.50 N ATOM 0 H GLN A 68 8.151 -2.365 -2.795 1.00 0.34 H new ATOM 0 HA GLN A 68 7.176 -1.610 -0.119 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.495 -2.772 -0.059 1.00 0.48 H new ATOM 0 HB3 GLN A 68 10.088 -1.365 -0.920 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.348 0.099 0.922 1.00 1.24 H new ATOM 0 HG3 GLN A 68 8.690 -1.282 1.776 1.00 1.24 H new ATOM 0 HE21 GLN A 68 10.014 -1.053 3.587 1.00 1.50 H new ATOM 0 HE22 GLN A 68 11.745 -1.403 3.535 1.00 1.50 H new ATOM 168 N PHE A 69 7.221 0.787 -0.849 1.00 0.33 N ATOM 169 CA PHE A 69 6.992 2.124 -1.393 1.00 0.39 C ATOM 170 C PHE A 69 7.896 3.131 -0.707 1.00 0.49 C ATOM 171 O PHE A 69 8.605 2.789 0.233 1.00 0.87 O ATOM 172 CB PHE A 69 5.525 2.529 -1.205 1.00 0.41 C ATOM 173 CG PHE A 69 4.573 1.864 -2.162 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.486 0.482 -2.245 1.00 0.41 C ATOM 175 CD2 PHE A 69 3.755 2.631 -2.972 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.600 -0.119 -3.118 1.00 0.49 C ATOM 177 CE2 PHE A 69 2.870 2.037 -3.848 1.00 0.59 C ATOM 178 CZ PHE A 69 2.792 0.660 -3.923 1.00 0.55 C ATOM 0 H PHE A 69 6.870 0.656 0.100 1.00 0.33 H new ATOM 0 HA PHE A 69 7.222 2.109 -2.458 1.00 0.39 H new ATOM 0 HB2 PHE A 69 5.222 2.291 -0.185 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.441 3.610 -1.319 1.00 0.41 H new ATOM 0 HD1 PHE A 69 5.118 -0.131 -1.620 1.00 0.41 H new ATOM 0 HD2 PHE A 69 3.810 3.708 -2.918 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.539 -1.196 -3.171 1.00 0.49 H new ATOM 0 HE2 PHE A 69 2.238 2.649 -4.475 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.101 0.194 -4.609 1.00 0.55 H new ATOM 188 N THR A 70 7.878 4.363 -1.187 1.00 0.41 N ATOM 189 CA THR A 70 8.685 5.417 -0.602 1.00 0.50 C ATOM 190 C THR A 70 7.804 6.554 -0.090 1.00 0.38 C ATOM 191 O THR A 70 8.133 7.216 0.890 1.00 0.51 O ATOM 192 CB THR A 70 9.702 5.967 -1.619 1.00 0.73 C ATOM 193 OG1 THR A 70 9.019 6.566 -2.728 1.00 1.77 O ATOM 194 CG2 THR A 70 10.604 4.854 -2.126 1.00 1.10 C ATOM 0 H THR A 70 7.311 4.657 -1.982 1.00 0.41 H new ATOM 0 HA THR A 70 9.230 4.985 0.237 1.00 0.50 H new ATOM 0 HB THR A 70 10.311 6.720 -1.118 1.00 0.73 H new ATOM 0 HG1 THR A 70 9.675 6.914 -3.367 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.316 5.261 -2.844 1.00 1.10 H new ATOM 0 HG22 THR A 70 11.145 4.414 -1.288 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.999 4.088 -2.610 1.00 1.10 H new ATOM 202 N THR A 71 6.682 6.774 -0.754 1.00 0.35 N ATOM 203 CA THR A 71 5.748 7.810 -0.351 1.00 0.26 C ATOM 204 C THR A 71 4.612 7.222 0.482 1.00 0.20 C ATOM 205 O THR A 71 3.974 6.235 0.099 1.00 0.21 O ATOM 206 CB THR A 71 5.194 8.530 -1.594 1.00 0.36 C ATOM 207 OG1 THR A 71 5.060 7.599 -2.675 1.00 0.90 O ATOM 208 CG2 THR A 71 6.113 9.669 -2.008 1.00 0.85 C ATOM 0 H THR A 71 6.395 6.246 -1.578 1.00 0.35 H new ATOM 0 HA THR A 71 6.277 8.535 0.268 1.00 0.26 H new ATOM 0 HB THR A 71 4.216 8.944 -1.348 1.00 0.36 H new ATOM 0 HG1 THR A 71 4.860 8.085 -3.502 1.00 0.90 H new ATOM 0 HG21 THR A 71 5.704 10.165 -2.888 1.00 0.85 H new ATOM 0 HG22 THR A 71 6.194 10.387 -1.192 1.00 0.85 H new ATOM 0 HG23 THR A 71 7.101 9.273 -2.241 1.00 0.85 H new ATOM 216 N SER A 72 4.376 7.844 1.637 1.00 0.22 N ATOM 217 CA SER A 72 3.417 7.341 2.615 1.00 0.29 C ATOM 218 C SER A 72 1.992 7.364 2.081 1.00 0.27 C ATOM 219 O SER A 72 1.243 6.407 2.264 1.00 0.31 O ATOM 220 CB SER A 72 3.513 8.156 3.907 1.00 0.40 C ATOM 221 OG SER A 72 3.456 9.549 3.637 1.00 1.42 O ATOM 0 H SER A 72 4.843 8.706 1.918 1.00 0.22 H new ATOM 0 HA SER A 72 3.669 6.301 2.821 1.00 0.29 H new ATOM 0 HB2 SER A 72 2.699 7.879 4.577 1.00 0.40 H new ATOM 0 HB3 SER A 72 4.444 7.920 4.422 1.00 0.40 H new ATOM 0 HG SER A 72 3.517 10.048 4.478 1.00 1.42 H new ATOM 227 N GLY A 73 1.624 8.448 1.409 1.00 0.27 N ATOM 228 CA GLY A 73 0.277 8.572 0.893 1.00 0.32 C ATOM 229 C GLY A 73 0.006 7.592 -0.219 1.00 0.28 C ATOM 230 O GLY A 73 -1.114 7.101 -0.361 1.00 0.32 O ATOM 0 H GLY A 73 2.234 9.241 1.213 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.437 8.410 1.701 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.121 9.587 0.528 1.00 0.32 H new ATOM 234 N ASN A 74 1.035 7.284 -0.993 1.00 0.25 N ATOM 235 CA ASN A 74 0.894 6.359 -2.103 1.00 0.26 C ATOM 236 C ASN A 74 0.616 4.950 -1.606 1.00 0.21 C ATOM 237 O ASN A 74 -0.260 4.271 -2.129 1.00 0.24 O ATOM 238 CB ASN A 74 2.135 6.371 -2.997 1.00 0.33 C ATOM 239 CG ASN A 74 2.150 7.554 -3.949 1.00 0.89 C ATOM 240 OD1 ASN A 74 1.641 8.632 -3.638 1.00 1.81 O ATOM 241 ND2 ASN A 74 2.726 7.359 -5.123 1.00 1.45 N ATOM 0 H ASN A 74 1.975 7.661 -0.872 1.00 0.25 H new ATOM 0 HA ASN A 74 0.043 6.690 -2.698 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.029 6.398 -2.373 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.175 5.445 -3.571 1.00 0.33 H new ATOM 0 HD21 ASN A 74 2.759 8.115 -5.807 1.00 1.45 H new ATOM 0 HD22 ASN A 74 3.137 6.452 -5.345 1.00 1.45 H new ATOM 248 N LEU A 75 1.338 4.526 -0.579 1.00 0.18 N ATOM 249 CA LEU A 75 1.152 3.189 -0.031 1.00 0.18 C ATOM 250 C LEU A 75 -0.144 3.119 0.777 1.00 0.16 C ATOM 251 O LEU A 75 -0.831 2.099 0.768 1.00 0.19 O ATOM 252 CB LEU A 75 2.359 2.796 0.832 1.00 0.22 C ATOM 253 CG LEU A 75 2.509 1.300 1.160 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.792 0.961 2.453 1.00 0.38 C ATOM 255 CD2 LEU A 75 1.983 0.430 0.026 1.00 0.36 C ATOM 0 H LEU A 75 2.053 5.083 -0.111 1.00 0.18 H new ATOM 0 HA LEU A 75 1.076 2.479 -0.855 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.265 3.126 0.323 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.302 3.347 1.771 1.00 0.22 H new ATOM 0 HG LEU A 75 3.572 1.094 1.282 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.910 -0.101 2.667 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.218 1.545 3.269 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.732 1.195 2.354 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.103 -0.621 0.288 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.927 0.645 -0.138 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.542 0.643 -0.885 1.00 0.36 H new ATOM 267 N LYS A 76 -0.487 4.209 1.460 1.00 0.16 N ATOM 268 CA LYS A 76 -1.723 4.267 2.239 1.00 0.21 C ATOM 269 C LYS A 76 -2.946 4.064 1.353 1.00 0.18 C ATOM 270 O LYS A 76 -3.758 3.170 1.603 1.00 0.19 O ATOM 271 CB LYS A 76 -1.830 5.592 2.996 1.00 0.32 C ATOM 272 CG LYS A 76 -1.074 5.606 4.318 1.00 1.06 C ATOM 273 CD LYS A 76 -1.930 5.113 5.483 1.00 0.95 C ATOM 274 CE LYS A 76 -2.336 3.647 5.347 1.00 1.26 C ATOM 275 NZ LYS A 76 -1.188 2.719 5.521 1.00 1.93 N ATOM 0 H LYS A 76 0.071 5.062 1.490 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.691 3.454 2.965 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.451 6.394 2.362 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -2.881 5.807 3.187 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -0.186 4.980 4.232 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -0.730 6.619 4.526 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.379 5.247 6.414 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.827 5.728 5.553 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -3.102 3.415 6.088 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -2.783 3.487 4.366 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -1.517 1.737 5.419 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -0.467 2.919 4.799 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -0.776 2.850 6.467 1.00 1.93 H new ATOM 289 N ARG A 77 -3.070 4.880 0.313 1.00 0.19 N ATOM 290 CA ARG A 77 -4.179 4.738 -0.631 1.00 0.22 C ATOM 291 C ARG A 77 -4.103 3.380 -1.328 1.00 0.19 C ATOM 292 O ARG A 77 -5.124 2.781 -1.678 1.00 0.23 O ATOM 293 CB ARG A 77 -4.155 5.874 -1.665 1.00 0.30 C ATOM 294 CG ARG A 77 -2.915 5.881 -2.549 1.00 1.10 C ATOM 295 CD ARG A 77 -2.821 7.143 -3.389 1.00 1.76 C ATOM 296 NE ARG A 77 -3.919 7.262 -4.346 1.00 2.34 N ATOM 297 CZ ARG A 77 -3.950 8.160 -5.327 1.00 3.09 C ATOM 298 NH1 ARG A 77 -2.952 9.027 -5.471 1.00 3.40 N ATOM 299 NH2 ARG A 77 -4.973 8.190 -6.166 1.00 3.92 N ATOM 0 H ARG A 77 -2.425 5.641 0.100 1.00 0.19 H new ATOM 0 HA ARG A 77 -5.117 4.797 -0.079 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -5.039 5.794 -2.298 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -4.222 6.828 -1.143 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -2.025 5.794 -1.926 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -2.932 5.010 -3.204 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -2.820 8.013 -2.733 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -1.873 7.148 -3.927 1.00 1.76 H new ATOM 0 HE ARG A 77 -4.707 6.620 -4.257 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -2.160 9.005 -4.828 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -2.978 9.714 -6.224 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -5.739 7.524 -6.061 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -4.996 8.879 -6.918 1.00 3.92 H new ATOM 313 N HIS A 78 -2.882 2.895 -1.492 1.00 0.17 N ATOM 314 CA HIS A 78 -2.627 1.636 -2.169 1.00 0.21 C ATOM 315 C HIS A 78 -3.121 0.445 -1.353 1.00 0.17 C ATOM 316 O HIS A 78 -3.714 -0.483 -1.897 1.00 0.20 O ATOM 317 CB HIS A 78 -1.130 1.502 -2.444 1.00 0.26 C ATOM 318 CG HIS A 78 -0.735 0.214 -3.080 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.972 -0.091 -4.396 1.00 0.45 N ATOM 320 CD2 HIS A 78 -0.102 -0.861 -2.548 1.00 0.25 C ATOM 321 CE1 HIS A 78 -0.490 -1.309 -4.626 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.054 -1.829 -3.533 1.00 0.35 N ATOM 0 H HIS A 78 -2.040 3.365 -1.159 1.00 0.17 H new ATOM 0 HA HIS A 78 -3.177 1.637 -3.110 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.816 2.323 -3.089 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.589 1.610 -1.504 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -1.436 0.510 -5.077 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.228 -0.950 -1.524 1.00 0.25 H new ATOM 0 HE1 HIS A 78 -0.536 -1.811 -5.581 1.00 0.49 H new ATOM 330 N LEU A 79 -2.877 0.453 -0.055 1.00 0.18 N ATOM 331 CA LEU A 79 -3.288 -0.666 0.771 1.00 0.21 C ATOM 332 C LEU A 79 -4.771 -0.585 1.090 1.00 0.21 C ATOM 333 O LEU A 79 -5.412 -1.600 1.370 1.00 0.25 O ATOM 334 CB LEU A 79 -2.459 -0.738 2.043 1.00 0.32 C ATOM 335 CG LEU A 79 -0.996 -1.142 1.834 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.348 -1.485 3.164 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.886 -2.320 0.875 1.00 0.48 C ATOM 0 H LEU A 79 -2.405 1.208 0.443 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.114 -1.583 0.208 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.486 0.235 2.533 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -2.925 -1.451 2.724 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.471 -0.295 1.393 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.691 -1.770 3.000 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.386 -0.617 3.822 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -0.883 -2.315 3.626 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.163 -2.586 0.744 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.429 -3.173 1.283 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.313 -2.045 -0.089 1.00 0.48 H new ATOM 349 N ARG A 80 -5.314 0.621 1.032 1.00 0.23 N ATOM 350 CA ARG A 80 -6.750 0.815 1.178 1.00 0.29 C ATOM 351 C ARG A 80 -7.504 0.022 0.111 1.00 0.25 C ATOM 352 O ARG A 80 -8.447 -0.706 0.421 1.00 0.36 O ATOM 353 CB ARG A 80 -7.120 2.299 1.089 1.00 0.40 C ATOM 354 CG ARG A 80 -8.616 2.548 1.211 1.00 0.84 C ATOM 355 CD ARG A 80 -8.964 4.022 1.096 1.00 1.12 C ATOM 356 NE ARG A 80 -10.412 4.240 1.059 1.00 1.84 N ATOM 357 CZ ARG A 80 -10.982 5.444 1.018 1.00 2.49 C ATOM 358 NH1 ARG A 80 -10.235 6.539 1.094 1.00 2.61 N ATOM 359 NH2 ARG A 80 -12.301 5.556 0.932 1.00 3.41 N ATOM 0 H ARG A 80 -4.784 1.480 0.885 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.039 0.451 2.164 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.601 2.845 1.877 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.767 2.699 0.139 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -9.140 1.991 0.434 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.969 2.167 2.169 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -8.537 4.563 1.941 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.512 4.432 0.193 1.00 1.12 H new ATOM 0 HE ARG A 80 -11.020 3.421 1.065 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -9.222 6.460 1.184 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -10.674 7.459 1.062 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -12.883 4.719 0.897 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -12.733 6.479 0.901 1.00 3.41 H new ATOM 373 N ILE A 81 -7.065 0.135 -1.143 1.00 0.21 N ATOM 374 CA ILE A 81 -7.716 -0.579 -2.238 1.00 0.27 C ATOM 375 C ILE A 81 -7.386 -2.074 -2.181 1.00 0.25 C ATOM 376 O ILE A 81 -8.216 -2.916 -2.534 1.00 0.36 O ATOM 377 CB ILE A 81 -7.346 0.012 -3.627 1.00 0.43 C ATOM 378 CG1 ILE A 81 -8.040 -0.769 -4.745 1.00 1.35 C ATOM 379 CG2 ILE A 81 -5.843 0.023 -3.843 1.00 1.13 C ATOM 380 CD1 ILE A 81 -7.691 -0.286 -6.137 1.00 1.83 C ATOM 0 H ILE A 81 -6.269 0.709 -1.423 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.791 -0.452 -2.110 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.695 1.044 -3.651 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.773 -1.822 -4.659 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -9.119 -0.701 -4.607 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -5.619 0.442 -4.824 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -5.369 0.630 -3.072 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -5.460 -0.996 -3.788 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -8.221 -0.888 -6.875 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -7.983 0.759 -6.244 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.617 -0.380 -6.296 1.00 1.83 H new ATOM 392 N HIS A 82 -6.183 -2.401 -1.708 1.00 0.20 N ATOM 393 CA HIS A 82 -5.788 -3.795 -1.495 1.00 0.26 C ATOM 394 C HIS A 82 -6.747 -4.484 -0.532 1.00 0.33 C ATOM 395 O HIS A 82 -7.262 -5.566 -0.814 1.00 0.45 O ATOM 396 CB HIS A 82 -4.366 -3.881 -0.935 1.00 0.27 C ATOM 397 CG HIS A 82 -3.312 -4.168 -1.962 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.168 -5.379 -2.608 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.323 -3.377 -2.436 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.111 -5.281 -3.432 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.574 -4.090 -3.372 1.00 0.35 N ATOM 0 H HIS A 82 -5.464 -1.719 -1.465 1.00 0.20 H new ATOM 0 HA HIS A 82 -5.822 -4.298 -2.461 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.126 -2.940 -0.439 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.335 -4.660 -0.173 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.142 -2.355 -2.137 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.752 -6.081 -4.062 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -0.771 -3.751 -3.902 1.00 0.35 H new ATOM 409 N SER A 83 -6.993 -3.838 0.601 1.00 0.37 N ATOM 410 CA SER A 83 -7.865 -4.395 1.624 1.00 0.51 C ATOM 411 C SER A 83 -9.340 -4.203 1.271 1.00 0.53 C ATOM 412 O SER A 83 -10.223 -4.795 1.892 1.00 0.71 O ATOM 413 CB SER A 83 -7.545 -3.757 2.975 1.00 0.68 C ATOM 414 OG SER A 83 -6.168 -3.911 3.289 1.00 1.21 O ATOM 0 H SER A 83 -6.599 -2.926 0.834 1.00 0.37 H new ATOM 0 HA SER A 83 -7.684 -5.468 1.682 1.00 0.51 H new ATOM 0 HB2 SER A 83 -7.802 -2.698 2.953 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.154 -4.216 3.753 1.00 0.68 H new ATOM 0 HG SER A 83 -5.641 -3.267 2.772 1.00 1.21 H new