USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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 -150:sc= 1.28 USER MOD Set 1.2: A 65 CYS SG : rot 140:sc= 0.883 USER MOD Set 1.3: A 78 HIS : no HE2:sc= 0.469 K(o=2.1,f=0.17) USER MOD Set 1.4: A 82 HIS : no HD1:sc= -0.492 K(o=2.1,f=1.1) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -1.34 K(o=-1.3,f=-0.12) USER MOD Single : A 70 THR OG1 : rot -45:sc= 0.422 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= 0 K(o=0,f=-1.5) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 76:sc= 0.714 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 7.927 1.501 2.723 1.00 0.38 N ATOM 23 CA LEU A 60 6.635 0.953 3.092 1.00 0.29 C ATOM 24 C LEU A 60 6.349 -0.323 2.319 1.00 0.31 C ATOM 25 O LEU A 60 6.007 -0.289 1.140 1.00 0.52 O ATOM 26 CB LEU A 60 5.529 1.983 2.862 1.00 0.29 C ATOM 27 CG LEU A 60 5.609 3.234 3.737 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.505 4.212 3.371 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.524 2.863 5.209 1.00 0.51 C ATOM 0 HA LEU A 60 6.660 0.707 4.154 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.552 2.289 1.816 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.566 1.502 3.032 1.00 0.29 H new ATOM 0 HG LEU A 60 6.570 3.716 3.559 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.578 5.096 4.004 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.609 4.504 2.326 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.535 3.738 3.520 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.583 3.766 5.816 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.578 2.357 5.403 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.350 2.200 5.465 1.00 0.51 H new ATOM 41 N LYS A 61 6.479 -1.443 3.004 1.00 0.26 N ATOM 42 CA LYS A 61 6.362 -2.757 2.387 1.00 0.29 C ATOM 43 C LYS A 61 4.899 -3.159 2.239 1.00 0.27 C ATOM 44 O LYS A 61 4.129 -3.100 3.198 1.00 0.38 O ATOM 45 CB LYS A 61 7.104 -3.799 3.240 1.00 0.46 C ATOM 46 CG LYS A 61 6.942 -5.239 2.759 1.00 0.83 C ATOM 47 CD LYS A 61 7.817 -5.545 1.553 1.00 1.03 C ATOM 48 CE LYS A 61 9.293 -5.491 1.910 1.00 1.48 C ATOM 49 NZ LYS A 61 10.152 -5.929 0.781 1.00 1.99 N ATOM 0 H LYS A 61 6.669 -1.471 4.006 1.00 0.26 H new ATOM 0 HA LYS A 61 6.809 -2.713 1.394 1.00 0.29 H new ATOM 0 HB2 LYS A 61 8.165 -3.551 3.253 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.747 -3.730 4.268 1.00 0.46 H new ATOM 0 HG2 LYS A 61 7.194 -5.922 3.571 1.00 0.83 H new ATOM 0 HG3 LYS A 61 5.898 -5.419 2.503 1.00 0.83 H new ATOM 0 HD2 LYS A 61 7.571 -6.533 1.165 1.00 1.03 H new ATOM 0 HD3 LYS A 61 7.607 -4.829 0.758 1.00 1.03 H new ATOM 0 HE2 LYS A 61 9.560 -4.474 2.196 1.00 1.48 H new ATOM 0 HE3 LYS A 61 9.480 -6.126 2.776 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 11.151 -5.878 1.065 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 9.915 -6.908 0.524 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 9.992 -5.308 -0.038 1.00 1.99 H new ATOM 63 N CYS A 62 4.519 -3.562 1.034 1.00 0.23 N ATOM 64 CA CYS A 62 3.218 -4.139 0.820 1.00 0.24 C ATOM 65 C CYS A 62 3.323 -5.640 0.980 1.00 0.27 C ATOM 66 O CYS A 62 3.802 -6.322 0.079 1.00 0.33 O ATOM 67 CB CYS A 62 2.671 -3.811 -0.572 1.00 0.26 C ATOM 68 SG CYS A 62 1.053 -4.574 -0.864 1.00 0.46 S ATOM 0 H CYS A 62 5.099 -3.496 0.197 1.00 0.23 H new ATOM 0 HA CYS A 62 2.529 -3.718 1.552 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.587 -2.730 -0.683 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.376 -4.155 -1.329 1.00 0.26 H new ATOM 0 HG CYS A 62 0.912 -4.820 -2.133 1.00 0.46 H new ATOM 73 N ARG A 63 2.892 -6.140 2.127 1.00 0.46 N ATOM 74 CA ARG A 63 2.954 -7.568 2.422 1.00 0.55 C ATOM 75 C ARG A 63 2.234 -8.384 1.349 1.00 0.45 C ATOM 76 O ARG A 63 2.629 -9.506 1.040 1.00 0.52 O ATOM 77 CB ARG A 63 2.330 -7.843 3.790 1.00 0.77 C ATOM 78 CG ARG A 63 2.413 -9.295 4.220 1.00 1.41 C ATOM 79 CD ARG A 63 1.676 -9.529 5.522 1.00 1.67 C ATOM 80 NE ARG A 63 1.780 -10.916 5.963 1.00 2.32 N ATOM 81 CZ ARG A 63 0.779 -11.598 6.515 1.00 2.91 C ATOM 82 NH1 ARG A 63 -0.420 -11.039 6.635 1.00 3.00 N ATOM 83 NH2 ARG A 63 0.973 -12.844 6.933 1.00 3.86 N ATOM 0 H ARG A 63 2.492 -5.575 2.876 1.00 0.46 H new ATOM 0 HA ARG A 63 4.002 -7.869 2.433 1.00 0.55 H new ATOM 0 HB2 ARG A 63 2.827 -7.224 4.537 1.00 0.77 H new ATOM 0 HB3 ARG A 63 1.283 -7.539 3.769 1.00 0.77 H new ATOM 0 HG2 ARG A 63 1.991 -9.931 3.442 1.00 1.41 H new ATOM 0 HG3 ARG A 63 3.458 -9.583 4.335 1.00 1.41 H new ATOM 0 HD2 ARG A 63 2.081 -8.872 6.292 1.00 1.67 H new ATOM 0 HD3 ARG A 63 0.626 -9.265 5.397 1.00 1.67 H new ATOM 0 HE ARG A 63 2.674 -11.392 5.841 1.00 2.32 H new ATOM 0 HH11 ARG A 63 -0.574 -10.087 6.304 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -1.187 -11.562 7.058 1.00 3.00 H new ATOM 0 HH21 ARG A 63 1.890 -13.279 6.831 1.00 3.86 H new ATOM 0 HH22 ARG A 63 0.205 -13.365 7.356 1.00 3.86 H new ATOM 97 N GLU A 64 1.193 -7.798 0.774 1.00 0.38 N ATOM 98 CA GLU A 64 0.377 -8.480 -0.222 1.00 0.35 C ATOM 99 C GLU A 64 1.112 -8.606 -1.557 1.00 0.30 C ATOM 100 O GLU A 64 1.119 -9.669 -2.172 1.00 0.40 O ATOM 101 CB GLU A 64 -0.939 -7.730 -0.424 1.00 0.43 C ATOM 102 CG GLU A 64 -1.667 -7.427 0.875 1.00 0.62 C ATOM 103 CD GLU A 64 -1.947 -8.671 1.688 1.00 1.39 C ATOM 104 OE1 GLU A 64 -2.731 -9.526 1.226 1.00 1.91 O ATOM 105 OE2 GLU A 64 -1.383 -8.801 2.794 1.00 2.18 O ATOM 0 H GLU A 64 0.892 -6.846 0.982 1.00 0.38 H new ATOM 0 HA GLU A 64 0.171 -9.485 0.147 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.739 -6.794 -0.946 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.590 -8.321 -1.067 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.070 -6.736 1.469 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.608 -6.924 0.651 1.00 0.62 H new ATOM 112 N CYS A 65 1.735 -7.518 -1.997 1.00 0.22 N ATOM 113 CA CYS A 65 2.410 -7.500 -3.289 1.00 0.23 C ATOM 114 C CYS A 65 3.831 -8.007 -3.158 1.00 0.24 C ATOM 115 O CYS A 65 4.326 -8.750 -4.003 1.00 0.32 O ATOM 116 CB CYS A 65 2.459 -6.082 -3.848 1.00 0.22 C ATOM 117 SG CYS A 65 0.902 -5.436 -4.452 1.00 0.32 S ATOM 0 H CYS A 65 1.786 -6.640 -1.480 1.00 0.22 H new ATOM 0 HA CYS A 65 1.847 -8.147 -3.962 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.831 -5.416 -3.069 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.183 -6.056 -4.662 1.00 0.22 H new ATOM 0 HG CYS A 65 0.787 -4.188 -4.106 1.00 0.32 H new ATOM 122 N GLY A 66 4.478 -7.588 -2.086 1.00 0.22 N ATOM 123 CA GLY A 66 5.865 -7.924 -1.875 1.00 0.30 C ATOM 124 C GLY A 66 6.757 -6.755 -2.229 1.00 0.30 C ATOM 125 O GLY A 66 7.980 -6.824 -2.104 1.00 0.40 O ATOM 0 H GLY A 66 4.062 -7.015 -1.352 1.00 0.22 H new ATOM 0 HA2 GLY A 66 6.022 -8.206 -0.834 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.132 -8.789 -2.483 1.00 0.30 H new ATOM 129 N LYS A 67 6.121 -5.674 -2.666 1.00 0.26 N ATOM 130 CA LYS A 67 6.807 -4.464 -3.043 1.00 0.29 C ATOM 131 C LYS A 67 6.898 -3.530 -1.852 1.00 0.31 C ATOM 132 O LYS A 67 6.435 -3.852 -0.762 1.00 0.65 O ATOM 133 CB LYS A 67 6.100 -3.785 -4.207 1.00 0.42 C ATOM 134 CG LYS A 67 4.648 -3.449 -3.940 1.00 0.58 C ATOM 135 CD LYS A 67 3.984 -2.964 -5.208 1.00 0.70 C ATOM 136 CE LYS A 67 4.446 -1.567 -5.583 1.00 0.89 C ATOM 137 NZ LYS A 67 3.970 -1.165 -6.934 1.00 1.28 N ATOM 0 H LYS A 67 5.107 -5.622 -2.766 1.00 0.26 H new ATOM 0 HA LYS A 67 7.816 -4.719 -3.366 1.00 0.29 H new ATOM 0 HB2 LYS A 67 6.634 -2.868 -4.457 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.156 -4.434 -5.081 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.127 -4.328 -3.561 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.580 -2.682 -3.169 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.208 -3.653 -6.023 1.00 0.70 H new ATOM 0 HD3 LYS A 67 2.902 -2.967 -5.077 1.00 0.70 H new ATOM 0 HE2 LYS A 67 4.081 -0.854 -4.843 1.00 0.89 H new ATOM 0 HE3 LYS A 67 5.535 -1.526 -5.555 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 4.308 -0.205 -7.150 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 4.339 -1.830 -7.644 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 2.930 -1.179 -6.954 1.00 1.28 H new ATOM 151 N GLN A 68 7.460 -2.374 -2.083 1.00 0.34 N ATOM 152 CA GLN A 68 7.791 -1.441 -1.013 1.00 0.33 C ATOM 153 C GLN A 68 7.882 -0.019 -1.555 1.00 0.35 C ATOM 154 O GLN A 68 8.449 0.211 -2.623 1.00 0.45 O ATOM 155 CB GLN A 68 9.115 -1.849 -0.363 1.00 0.48 C ATOM 156 CG GLN A 68 9.531 -0.970 0.801 1.00 1.24 C ATOM 157 CD GLN A 68 10.805 -1.451 1.466 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.905 -1.064 1.080 1.00 1.77 O ATOM 159 NE2 GLN A 68 10.662 -2.293 2.475 1.00 1.50 N ATOM 0 H GLN A 68 7.706 -2.042 -3.016 1.00 0.34 H new ATOM 0 HA GLN A 68 7.002 -1.471 -0.261 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.035 -2.879 -0.016 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.900 -1.828 -1.119 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.673 0.051 0.448 1.00 1.24 H new ATOM 0 HG3 GLN A 68 8.728 -0.944 1.538 1.00 1.24 H new ATOM 0 HE21 GLN A 68 9.730 -2.589 2.764 1.00 1.50 H new ATOM 0 HE22 GLN A 68 11.484 -2.646 2.965 1.00 1.50 H new ATOM 168 N PHE A 69 7.321 0.926 -0.816 1.00 0.33 N ATOM 169 CA PHE A 69 7.320 2.320 -1.234 1.00 0.39 C ATOM 170 C PHE A 69 8.239 3.132 -0.344 1.00 0.49 C ATOM 171 O PHE A 69 8.957 2.582 0.483 1.00 0.87 O ATOM 172 CB PHE A 69 5.901 2.897 -1.170 1.00 0.41 C ATOM 173 CG PHE A 69 5.001 2.440 -2.285 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.333 1.230 -2.210 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.815 3.235 -3.406 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.500 0.818 -3.233 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.986 2.829 -4.432 1.00 0.59 C ATOM 178 CZ PHE A 69 3.325 1.620 -4.343 1.00 0.55 C ATOM 0 H PHE A 69 6.860 0.753 0.077 1.00 0.33 H new ATOM 0 HA PHE A 69 7.677 2.371 -2.262 1.00 0.39 H new ATOM 0 HB2 PHE A 69 5.450 2.620 -0.217 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.962 3.985 -1.189 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.464 0.601 -1.342 1.00 0.41 H new ATOM 0 HD2 PHE A 69 5.325 4.184 -3.477 1.00 0.51 H new ATOM 0 HE1 PHE A 69 2.987 -0.130 -3.164 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.855 3.455 -5.302 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.671 1.302 -5.142 1.00 0.55 H new ATOM 188 N THR A 70 8.246 4.434 -0.548 1.00 0.41 N ATOM 189 CA THR A 70 8.915 5.349 0.348 1.00 0.50 C ATOM 190 C THR A 70 8.061 6.604 0.503 1.00 0.38 C ATOM 191 O THR A 70 8.525 7.652 0.952 1.00 0.51 O ATOM 192 CB THR A 70 10.337 5.707 -0.149 1.00 0.73 C ATOM 193 OG1 THR A 70 11.053 6.432 0.864 1.00 1.77 O ATOM 194 CG2 THR A 70 10.290 6.529 -1.432 1.00 1.10 C ATOM 0 H THR A 70 7.788 4.885 -1.340 1.00 0.41 H new ATOM 0 HA THR A 70 9.035 4.864 1.317 1.00 0.50 H new ATOM 0 HB THR A 70 10.856 4.772 -0.361 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.469 7.118 1.250 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.305 6.762 -1.752 1.00 1.10 H new ATOM 0 HG22 THR A 70 9.786 5.958 -2.212 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.745 7.455 -1.251 1.00 1.10 H new ATOM 202 N THR A 71 6.794 6.474 0.128 1.00 0.35 N ATOM 203 CA THR A 71 5.843 7.566 0.230 1.00 0.26 C ATOM 204 C THR A 71 4.561 7.067 0.892 1.00 0.20 C ATOM 205 O THR A 71 3.977 6.062 0.478 1.00 0.21 O ATOM 206 CB THR A 71 5.524 8.145 -1.161 1.00 0.36 C ATOM 207 OG1 THR A 71 6.744 8.393 -1.876 1.00 0.90 O ATOM 208 CG2 THR A 71 4.737 9.440 -1.042 1.00 0.85 C ATOM 0 H THR A 71 6.402 5.613 -0.253 1.00 0.35 H new ATOM 0 HA THR A 71 6.284 8.357 0.837 1.00 0.26 H new ATOM 0 HB THR A 71 4.920 7.418 -1.703 1.00 0.36 H new ATOM 0 HG1 THR A 71 6.536 8.760 -2.761 1.00 0.90 H new ATOM 0 HG21 THR A 71 4.524 9.829 -2.038 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.800 9.250 -0.519 1.00 0.85 H new ATOM 0 HG23 THR A 71 5.322 10.171 -0.484 1.00 0.85 H new ATOM 216 N SER A 72 4.139 7.797 1.920 1.00 0.22 N ATOM 217 CA SER A 72 3.029 7.398 2.774 1.00 0.29 C ATOM 218 C SER A 72 1.704 7.359 2.018 1.00 0.27 C ATOM 219 O SER A 72 0.996 6.353 2.054 1.00 0.31 O ATOM 220 CB SER A 72 2.934 8.354 3.968 1.00 0.40 C ATOM 221 OG SER A 72 1.836 8.035 4.808 1.00 1.42 O ATOM 0 H SER A 72 4.561 8.687 2.184 1.00 0.22 H new ATOM 0 HA SER A 72 3.224 6.385 3.126 1.00 0.29 H new ATOM 0 HB2 SER A 72 3.858 8.310 4.544 1.00 0.40 H new ATOM 0 HB3 SER A 72 2.832 9.378 3.608 1.00 0.40 H new ATOM 0 HG SER A 72 1.806 8.663 5.560 1.00 1.42 H new ATOM 227 N GLY A 73 1.370 8.449 1.338 1.00 0.27 N ATOM 228 CA GLY A 73 0.095 8.538 0.647 1.00 0.32 C ATOM 229 C GLY A 73 -0.073 7.476 -0.418 1.00 0.28 C ATOM 230 O GLY A 73 -1.150 6.897 -0.559 1.00 0.32 O ATOM 0 H GLY A 73 1.961 9.276 1.252 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.713 8.448 1.373 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.004 9.523 0.189 1.00 0.32 H new ATOM 234 N ASN A 74 0.993 7.205 -1.161 1.00 0.25 N ATOM 235 CA ASN A 74 0.943 6.216 -2.232 1.00 0.26 C ATOM 236 C ASN A 74 0.661 4.825 -1.691 1.00 0.21 C ATOM 237 O ASN A 74 -0.202 4.124 -2.209 1.00 0.24 O ATOM 238 CB ASN A 74 2.238 6.200 -3.041 1.00 0.33 C ATOM 239 CG ASN A 74 2.361 7.393 -3.967 1.00 0.89 C ATOM 240 OD1 ASN A 74 2.964 8.408 -3.615 1.00 1.81 O ATOM 241 ND2 ASN A 74 1.775 7.288 -5.149 1.00 1.45 N ATOM 0 H ASN A 74 1.901 7.655 -1.043 1.00 0.25 H new ATOM 0 HA ASN A 74 0.125 6.508 -2.890 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.088 6.185 -2.359 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.284 5.283 -3.628 1.00 0.33 H new ATOM 0 HD21 ASN A 74 1.813 8.066 -5.808 1.00 1.45 H new ATOM 0 HD22 ASN A 74 1.286 6.429 -5.401 1.00 1.45 H new ATOM 248 N LEU A 75 1.375 4.437 -0.642 1.00 0.18 N ATOM 249 CA LEU A 75 1.211 3.110 -0.060 1.00 0.18 C ATOM 250 C LEU A 75 -0.113 3.023 0.692 1.00 0.16 C ATOM 251 O LEU A 75 -0.769 1.984 0.681 1.00 0.19 O ATOM 252 CB LEU A 75 2.387 2.791 0.869 1.00 0.22 C ATOM 253 CG LEU A 75 2.543 1.328 1.314 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.783 1.077 2.604 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.078 0.370 0.228 1.00 0.36 C ATOM 0 H LEU A 75 2.071 5.020 -0.178 1.00 0.18 H new ATOM 0 HA LEU A 75 1.197 2.372 -0.862 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.307 3.094 0.368 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.292 3.409 1.762 1.00 0.22 H new ATOM 0 HG LEU A 75 3.602 1.145 1.493 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.906 0.036 2.902 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.172 1.727 3.388 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.725 1.288 2.450 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.201 -0.657 0.572 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.027 0.555 0.005 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.673 0.524 -0.672 1.00 0.36 H new ATOM 267 N LYS A 76 -0.515 4.114 1.332 1.00 0.16 N ATOM 268 CA LYS A 76 -1.792 4.144 2.033 1.00 0.21 C ATOM 269 C LYS A 76 -2.948 3.944 1.066 1.00 0.18 C ATOM 270 O LYS A 76 -3.788 3.072 1.275 1.00 0.19 O ATOM 271 CB LYS A 76 -1.981 5.452 2.799 1.00 0.32 C ATOM 272 CG LYS A 76 -1.525 5.390 4.249 1.00 1.06 C ATOM 273 CD LYS A 76 -2.190 4.245 5.007 1.00 0.95 C ATOM 274 CE LYS A 76 -3.683 4.152 4.707 1.00 1.26 C ATOM 275 NZ LYS A 76 -4.365 3.148 5.562 1.00 1.93 N ATOM 0 H LYS A 76 0.019 4.982 1.380 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.783 3.323 2.750 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.431 6.243 2.289 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -3.035 5.728 2.772 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -0.442 5.268 4.284 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -1.755 6.334 4.743 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.707 3.305 4.740 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.043 4.386 6.078 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -4.144 5.128 4.858 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -3.826 3.891 3.658 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -5.377 3.119 5.324 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -3.944 2.211 5.400 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -4.252 3.410 6.562 1.00 1.93 H new ATOM 289 N ARG A 77 -2.989 4.746 0.008 1.00 0.19 N ATOM 290 CA ARG A 77 -4.010 4.598 -1.016 1.00 0.22 C ATOM 291 C ARG A 77 -3.903 3.224 -1.673 1.00 0.19 C ATOM 292 O ARG A 77 -4.903 2.631 -2.079 1.00 0.23 O ATOM 293 CB ARG A 77 -3.848 5.696 -2.059 1.00 0.30 C ATOM 294 CG ARG A 77 -4.972 5.759 -3.073 1.00 1.10 C ATOM 295 CD ARG A 77 -4.708 6.844 -4.096 1.00 1.76 C ATOM 296 NE ARG A 77 -3.569 6.519 -4.954 1.00 2.34 N ATOM 297 CZ ARG A 77 -3.002 7.376 -5.804 1.00 3.09 C ATOM 298 NH1 ARG A 77 -3.509 8.595 -5.957 1.00 3.40 N ATOM 299 NH2 ARG A 77 -1.936 7.009 -6.509 1.00 3.92 N ATOM 0 H ARG A 77 -2.327 5.503 -0.161 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.994 4.684 -0.556 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.778 6.658 -1.550 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.906 5.545 -2.586 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -5.071 4.796 -3.574 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.917 5.953 -2.565 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -5.597 6.987 -4.711 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -4.519 7.788 -3.584 1.00 1.76 H new ATOM 0 HE ARG A 77 -3.184 5.576 -4.899 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -4.332 8.876 -5.424 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -3.075 9.250 -6.607 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -1.551 6.071 -6.400 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -1.503 7.666 -7.159 1.00 3.92 H new ATOM 313 N HIS A 78 -2.679 2.728 -1.755 1.00 0.17 N ATOM 314 CA HIS A 78 -2.402 1.419 -2.321 1.00 0.21 C ATOM 315 C HIS A 78 -3.015 0.315 -1.459 1.00 0.17 C ATOM 316 O HIS A 78 -3.660 -0.599 -1.973 1.00 0.20 O ATOM 317 CB HIS A 78 -0.884 1.238 -2.443 1.00 0.26 C ATOM 318 CG HIS A 78 -0.450 -0.025 -3.119 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.559 -0.249 -4.472 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.131 -1.133 -2.599 1.00 0.25 C ATOM 321 CE1 HIS A 78 -0.051 -1.455 -4.734 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.384 -2.041 -3.626 1.00 0.35 N ATOM 0 H HIS A 78 -1.848 3.223 -1.430 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.853 1.350 -3.311 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.475 2.086 -2.993 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.448 1.266 -1.444 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.958 0.394 -5.155 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.361 -1.288 -1.555 1.00 0.25 H new ATOM 0 HE1 HIS A 78 -0.001 -1.896 -5.719 1.00 0.49 H new ATOM 330 N LEU A 79 -2.834 0.411 -0.144 1.00 0.18 N ATOM 331 CA LEU A 79 -3.362 -0.595 0.769 1.00 0.21 C ATOM 332 C LEU A 79 -4.845 -0.366 1.020 1.00 0.21 C ATOM 333 O LEU A 79 -5.555 -1.262 1.474 1.00 0.25 O ATOM 334 CB LEU A 79 -2.592 -0.609 2.092 1.00 0.32 C ATOM 335 CG LEU A 79 -1.113 -0.984 1.982 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.538 -1.260 3.365 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.924 -2.190 1.074 1.00 0.48 C ATOM 0 H LEU A 79 -2.328 1.172 0.310 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.234 -1.569 0.297 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.667 0.378 2.548 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.079 -1.311 2.770 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.577 -0.144 1.540 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.515 -1.526 3.275 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.635 -0.368 3.984 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.082 -2.084 3.827 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.136 -2.436 1.012 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.471 -3.041 1.480 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.301 -1.958 0.078 1.00 0.48 H new ATOM 349 N ARG A 80 -5.300 0.845 0.736 1.00 0.23 N ATOM 350 CA ARG A 80 -6.717 1.168 0.790 1.00 0.29 C ATOM 351 C ARG A 80 -7.484 0.261 -0.166 1.00 0.25 C ATOM 352 O ARG A 80 -8.492 -0.345 0.201 1.00 0.36 O ATOM 353 CB ARG A 80 -6.928 2.640 0.430 1.00 0.40 C ATOM 354 CG ARG A 80 -8.382 3.066 0.416 1.00 0.84 C ATOM 355 CD ARG A 80 -8.521 4.552 0.146 1.00 1.12 C ATOM 356 NE ARG A 80 -9.915 4.981 0.160 1.00 1.84 N ATOM 357 CZ ARG A 80 -10.330 6.130 0.687 1.00 2.49 C ATOM 358 NH1 ARG A 80 -9.470 6.938 1.297 1.00 2.61 N ATOM 359 NH2 ARG A 80 -11.612 6.455 0.634 1.00 3.41 N ATOM 0 H ARG A 80 -4.703 1.626 0.464 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.092 1.005 1.801 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.385 3.260 1.143 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.494 2.830 -0.552 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.920 2.504 -0.348 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.843 2.824 1.374 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -7.962 5.111 0.897 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.079 4.788 -0.822 1.00 1.12 H new ATOM 0 HE ARG A 80 -10.612 4.365 -0.258 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -8.486 6.679 1.363 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -9.794 7.818 1.699 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -12.280 5.825 0.190 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -11.932 7.335 1.037 1.00 3.41 H new ATOM 373 N ILE A 81 -6.970 0.150 -1.385 1.00 0.21 N ATOM 374 CA ILE A 81 -7.537 -0.744 -2.385 1.00 0.27 C ATOM 375 C ILE A 81 -7.410 -2.196 -1.925 1.00 0.25 C ATOM 376 O ILE A 81 -8.341 -2.988 -2.065 1.00 0.36 O ATOM 377 CB ILE A 81 -6.828 -0.571 -3.748 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.893 0.891 -4.203 1.00 1.35 C ATOM 379 CG2 ILE A 81 -7.456 -1.483 -4.795 1.00 1.13 C ATOM 380 CD1 ILE A 81 -6.121 1.168 -5.477 1.00 1.83 C ATOM 0 H ILE A 81 -6.155 0.673 -1.706 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.590 -0.490 -2.505 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.781 -0.850 -3.631 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.936 1.169 -4.353 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -6.505 1.527 -3.408 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -6.945 -1.348 -5.748 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -7.362 -2.521 -4.476 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -8.511 -1.233 -4.910 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -6.213 2.223 -5.736 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -5.070 0.922 -5.326 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.524 0.559 -6.286 1.00 1.83 H new ATOM 392 N HIS A 82 -6.256 -2.518 -1.348 1.00 0.20 N ATOM 393 CA HIS A 82 -5.986 -3.858 -0.831 1.00 0.26 C ATOM 394 C HIS A 82 -6.977 -4.253 0.262 1.00 0.33 C ATOM 395 O HIS A 82 -7.426 -5.397 0.317 1.00 0.45 O ATOM 396 CB HIS A 82 -4.561 -3.938 -0.277 1.00 0.27 C ATOM 397 CG HIS A 82 -3.521 -4.247 -1.307 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.332 -5.496 -1.857 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.585 -3.444 -1.872 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.304 -5.409 -2.717 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.829 -4.190 -2.764 1.00 0.35 N ATOM 0 H HIS A 82 -5.485 -1.862 -1.225 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.098 -4.554 -1.662 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.314 -2.989 0.199 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.527 -4.703 0.499 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.450 -2.393 -1.661 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.919 -6.237 -3.294 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -1.057 -3.856 -3.341 1.00 0.35 H new ATOM 409 N SER A 83 -7.305 -3.306 1.128 1.00 0.37 N ATOM 410 CA SER A 83 -8.181 -3.577 2.259 1.00 0.51 C ATOM 411 C SER A 83 -9.654 -3.470 1.867 1.00 0.53 C ATOM 412 O SER A 83 -10.509 -4.149 2.438 1.00 0.71 O ATOM 413 CB SER A 83 -7.873 -2.613 3.407 1.00 0.68 C ATOM 414 OG SER A 83 -6.503 -2.683 3.774 1.00 1.21 O ATOM 0 H SER A 83 -6.978 -2.342 1.069 1.00 0.37 H new ATOM 0 HA SER A 83 -7.995 -4.600 2.586 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.122 -1.595 3.109 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.497 -2.855 4.267 1.00 0.68 H new ATOM 0 HG SER A 83 -5.961 -2.209 3.109 1.00 1.21 H new