USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 74 GLN : amide:sc= -0.338 K(o=-0.34,f=-1.5) USER MOD Set 1.2: A 77 ASN : amide:sc= 0 K(o=-0.34,f=-0.93) USER MOD Set 2.1: A 60 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 72 SER OG : rot 95:sc= 0.907 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ -166:sc= -0.011 (180deg=-0.233) USER MOD Single : A 71 GLN : amide:sc= -1.96! K(o=-2!,f=-0.033) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 81 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 11.209 -5.584 -0.574 1.00 2.44 N ATOM 2 CA LYS A 58 10.492 -4.300 -0.402 1.00 2.05 C ATOM 3 C LYS A 58 9.835 -4.256 0.972 1.00 1.48 C ATOM 4 O LYS A 58 9.230 -5.235 1.409 1.00 1.62 O ATOM 5 CB LYS A 58 9.450 -4.123 -1.508 1.00 2.53 C ATOM 6 CG LYS A 58 10.056 -4.101 -2.903 1.00 3.35 C ATOM 7 CD LYS A 58 8.989 -3.945 -3.973 1.00 3.98 C ATOM 8 CE LYS A 58 9.547 -4.198 -5.365 1.00 4.80 C ATOM 9 NZ LYS A 58 10.470 -3.125 -5.816 1.00 5.35 N ATOM 0 HA LYS A 58 11.206 -3.479 -0.473 1.00 2.05 H new ATOM 0 HB2 LYS A 58 8.723 -4.933 -1.447 1.00 2.53 H new ATOM 0 HB3 LYS A 58 8.906 -3.194 -1.340 1.00 2.53 H new ATOM 0 HG2 LYS A 58 10.770 -3.281 -2.978 1.00 3.35 H new ATOM 0 HG3 LYS A 58 10.611 -5.023 -3.074 1.00 3.35 H new ATOM 0 HD2 LYS A 58 8.172 -4.640 -3.777 1.00 3.98 H new ATOM 0 HD3 LYS A 58 8.571 -2.940 -3.926 1.00 3.98 H new ATOM 0 HE2 LYS A 58 10.074 -5.152 -5.373 1.00 4.80 H new ATOM 0 HE3 LYS A 58 8.722 -4.284 -6.073 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 10.821 -3.347 -6.770 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 9.963 -2.217 -5.836 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 11.273 -3.059 -5.158 1.00 5.35 H new ATOM 23 N PRO A 59 9.947 -3.115 1.671 1.00 1.15 N ATOM 24 CA PRO A 59 9.560 -2.997 3.078 1.00 1.02 C ATOM 25 C PRO A 59 8.054 -2.910 3.301 1.00 0.77 C ATOM 26 O PRO A 59 7.562 -3.252 4.379 1.00 1.03 O ATOM 27 CB PRO A 59 10.235 -1.689 3.533 1.00 1.43 C ATOM 28 CG PRO A 59 11.080 -1.240 2.384 1.00 1.62 C ATOM 29 CD PRO A 59 10.464 -1.842 1.160 1.00 1.49 C ATOM 0 HA PRO A 59 9.866 -3.882 3.635 1.00 1.02 H new ATOM 0 HB2 PRO A 59 9.491 -0.934 3.789 1.00 1.43 H new ATOM 0 HB3 PRO A 59 10.842 -1.852 4.423 1.00 1.43 H new ATOM 0 HG2 PRO A 59 11.100 -0.152 2.316 1.00 1.62 H new ATOM 0 HG3 PRO A 59 12.111 -1.571 2.505 1.00 1.62 H new ATOM 0 HD2 PRO A 59 9.672 -1.215 0.752 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.196 -1.989 0.365 1.00 1.49 H new ATOM 37 N TYR A 60 7.317 -2.454 2.298 1.00 0.55 N ATOM 38 CA TYR A 60 5.888 -2.237 2.467 1.00 0.38 C ATOM 39 C TYR A 60 5.079 -2.905 1.366 1.00 0.31 C ATOM 40 O TYR A 60 5.274 -2.644 0.179 1.00 0.36 O ATOM 41 CB TYR A 60 5.584 -0.741 2.526 1.00 0.57 C ATOM 42 CG TYR A 60 6.121 -0.083 3.773 1.00 0.78 C ATOM 43 CD1 TYR A 60 5.364 -0.031 4.937 1.00 0.90 C ATOM 44 CD2 TYR A 60 7.382 0.499 3.782 1.00 1.01 C ATOM 45 CE1 TYR A 60 5.850 0.584 6.075 1.00 1.14 C ATOM 46 CE2 TYR A 60 7.874 1.117 4.915 1.00 1.21 C ATOM 47 CZ TYR A 60 7.116 1.100 6.082 1.00 1.25 C ATOM 48 OH TYR A 60 7.587 1.774 7.190 1.00 1.48 O ATOM 0 H TYR A 60 7.679 -2.230 1.371 1.00 0.55 H new ATOM 0 HA TYR A 60 5.593 -2.697 3.410 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.012 -0.253 1.650 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.505 -0.592 2.478 1.00 0.57 H new ATOM 0 HD1 TYR A 60 4.381 -0.478 4.953 1.00 0.90 H new ATOM 0 HD2 TYR A 60 7.988 0.468 2.888 1.00 1.01 H new ATOM 0 HE1 TYR A 60 5.231 0.657 6.957 1.00 1.14 H new ATOM 0 HE2 TYR A 60 8.836 1.608 4.896 1.00 1.21 H new ATOM 0 HH TYR A 60 8.506 2.073 7.025 1.00 1.48 H new ATOM 58 N VAL A 61 4.176 -3.782 1.777 1.00 0.28 N ATOM 59 CA VAL A 61 3.296 -4.476 0.861 1.00 0.24 C ATOM 60 C VAL A 61 1.871 -4.433 1.393 1.00 0.23 C ATOM 61 O VAL A 61 1.652 -4.512 2.603 1.00 0.32 O ATOM 62 CB VAL A 61 3.728 -5.947 0.681 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.807 -6.663 -0.285 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.164 -6.028 0.200 1.00 1.04 C ATOM 0 H VAL A 61 4.036 -4.030 2.756 1.00 0.28 H new ATOM 0 HA VAL A 61 3.350 -3.978 -0.107 1.00 0.24 H new ATOM 0 HB VAL A 61 3.660 -6.441 1.650 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.130 -7.698 -0.397 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.788 -6.641 0.100 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.839 -6.166 -1.255 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.449 -7.073 0.079 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.257 -5.514 -0.757 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.820 -5.555 0.931 1.00 1.04 H new ATOM 74 N CYS A 62 0.909 -4.281 0.498 1.00 0.19 N ATOM 75 CA CYS A 62 -0.491 -4.314 0.885 1.00 0.24 C ATOM 76 C CYS A 62 -0.878 -5.732 1.250 1.00 0.27 C ATOM 77 O CYS A 62 -1.107 -6.562 0.375 1.00 0.26 O ATOM 78 CB CYS A 62 -1.386 -3.815 -0.247 1.00 0.23 C ATOM 79 SG CYS A 62 -3.155 -3.776 0.111 1.00 0.38 S ATOM 0 H CYS A 62 1.071 -4.134 -0.498 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.628 -3.657 1.744 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.067 -2.809 -0.521 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.225 -4.449 -1.119 1.00 0.23 H new ATOM 84 N GLU A 63 -0.926 -6.002 2.542 1.00 0.42 N ATOM 85 CA GLU A 63 -1.382 -7.287 3.054 1.00 0.54 C ATOM 86 C GLU A 63 -2.742 -7.650 2.459 1.00 0.46 C ATOM 87 O GLU A 63 -3.068 -8.824 2.272 1.00 0.50 O ATOM 88 CB GLU A 63 -1.485 -7.195 4.577 1.00 0.80 C ATOM 89 CG GLU A 63 -2.056 -8.430 5.249 1.00 1.71 C ATOM 90 CD GLU A 63 -2.479 -8.153 6.673 1.00 2.18 C ATOM 91 OE1 GLU A 63 -3.633 -7.729 6.880 1.00 2.79 O ATOM 92 OE2 GLU A 63 -1.662 -8.343 7.593 1.00 2.53 O ATOM 0 H GLU A 63 -0.651 -5.339 3.267 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.672 -8.064 2.773 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -0.492 -7.003 4.984 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -2.107 -6.337 4.835 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -2.913 -8.790 4.679 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -1.311 -9.225 5.240 1.00 1.71 H new ATOM 99 N ARG A 64 -3.505 -6.618 2.132 1.00 0.40 N ATOM 100 CA ARG A 64 -4.887 -6.767 1.740 1.00 0.39 C ATOM 101 C ARG A 64 -5.055 -7.203 0.279 1.00 0.32 C ATOM 102 O ARG A 64 -5.957 -7.982 -0.014 1.00 0.45 O ATOM 103 CB ARG A 64 -5.619 -5.458 2.020 1.00 0.50 C ATOM 104 CG ARG A 64 -5.337 -4.939 3.419 1.00 0.63 C ATOM 105 CD ARG A 64 -6.129 -3.692 3.756 1.00 0.82 C ATOM 106 NE ARG A 64 -5.772 -3.178 5.081 1.00 1.53 N ATOM 107 CZ ARG A 64 -6.615 -2.527 5.885 1.00 1.79 C ATOM 108 NH1 ARG A 64 -7.877 -2.335 5.514 1.00 1.41 N ATOM 109 NH2 ARG A 64 -6.205 -2.093 7.071 1.00 2.77 N ATOM 0 H ARG A 64 -3.176 -5.652 2.133 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.324 -7.572 2.331 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.317 -4.709 1.287 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.692 -5.609 1.898 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.570 -5.719 4.144 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.273 -4.724 3.514 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -5.943 -2.926 3.004 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.195 -3.916 3.725 1.00 0.82 H new ATOM 0 HE ARG A 64 -4.818 -3.327 5.410 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -8.203 -2.686 4.613 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -8.520 -1.837 6.130 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -5.244 -2.257 7.370 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -6.851 -1.596 7.683 1.00 2.77 H new ATOM 123 N CYS A 65 -4.215 -6.729 -0.651 1.00 0.22 N ATOM 124 CA CYS A 65 -4.373 -7.182 -2.035 1.00 0.22 C ATOM 125 C CYS A 65 -3.041 -7.567 -2.685 1.00 0.19 C ATOM 126 O CYS A 65 -2.975 -7.814 -3.887 1.00 0.34 O ATOM 127 CB CYS A 65 -5.101 -6.133 -2.880 1.00 0.30 C ATOM 128 SG CYS A 65 -4.095 -4.714 -3.352 1.00 0.37 S ATOM 0 H CYS A 65 -3.458 -6.067 -0.483 1.00 0.22 H new ATOM 0 HA CYS A 65 -4.983 -8.084 -1.997 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.476 -6.612 -3.784 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.969 -5.777 -2.324 1.00 0.30 H new ATOM 133 N GLY A 66 -1.980 -7.600 -1.895 1.00 0.14 N ATOM 134 CA GLY A 66 -0.698 -8.080 -2.382 1.00 0.19 C ATOM 135 C GLY A 66 0.115 -7.026 -3.114 1.00 0.22 C ATOM 136 O GLY A 66 1.327 -7.173 -3.266 1.00 0.43 O ATOM 0 H GLY A 66 -1.981 -7.302 -0.920 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.116 -8.453 -1.539 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -0.867 -8.924 -3.051 1.00 0.19 H new ATOM 140 N LYS A 67 -0.538 -5.965 -3.571 1.00 0.18 N ATOM 141 CA LYS A 67 0.150 -4.921 -4.328 1.00 0.22 C ATOM 142 C LYS A 67 1.023 -4.084 -3.400 1.00 0.21 C ATOM 143 O LYS A 67 0.559 -3.599 -2.372 1.00 0.28 O ATOM 144 CB LYS A 67 -0.868 -4.049 -5.054 1.00 0.30 C ATOM 145 CG LYS A 67 -1.685 -4.819 -6.077 1.00 0.42 C ATOM 146 CD LYS A 67 -2.940 -4.068 -6.473 1.00 1.31 C ATOM 147 CE LYS A 67 -3.717 -4.824 -7.536 1.00 1.76 C ATOM 148 NZ LYS A 67 -2.961 -4.922 -8.811 1.00 2.07 N ATOM 0 H LYS A 67 -1.536 -5.803 -3.433 1.00 0.18 H new ATOM 0 HA LYS A 67 0.797 -5.386 -5.072 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.541 -3.600 -4.323 1.00 0.30 H new ATOM 0 HB3 LYS A 67 -0.348 -3.231 -5.553 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -1.077 -5.005 -6.963 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.957 -5.792 -5.668 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -3.570 -3.918 -5.596 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -2.673 -3.080 -6.847 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -3.948 -5.826 -7.173 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -4.668 -4.323 -7.716 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -3.601 -5.227 -9.572 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -2.559 -3.993 -9.048 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -2.193 -5.615 -8.707 1.00 2.07 H new ATOM 162 N ARG A 68 2.284 -3.927 -3.762 1.00 0.30 N ATOM 163 CA ARG A 68 3.262 -3.337 -2.872 1.00 0.34 C ATOM 164 C ARG A 68 3.805 -2.008 -3.392 1.00 0.26 C ATOM 165 O ARG A 68 3.595 -1.635 -4.550 1.00 0.31 O ATOM 166 CB ARG A 68 4.397 -4.324 -2.672 1.00 0.56 C ATOM 167 CG ARG A 68 4.941 -4.860 -3.969 1.00 0.83 C ATOM 168 CD ARG A 68 6.029 -5.890 -3.743 1.00 0.81 C ATOM 169 NE ARG A 68 6.712 -6.248 -4.986 1.00 1.47 N ATOM 170 CZ ARG A 68 7.663 -7.177 -5.068 1.00 2.02 C ATOM 171 NH1 ARG A 68 7.926 -7.966 -4.034 1.00 2.22 N ATOM 172 NH2 ARG A 68 8.329 -7.342 -6.199 1.00 2.91 N ATOM 0 H ARG A 68 2.654 -4.202 -4.672 1.00 0.30 H new ATOM 0 HA ARG A 68 2.769 -3.121 -1.924 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.201 -3.838 -2.119 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.046 -5.155 -2.060 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.131 -5.308 -4.545 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.338 -4.037 -4.564 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.755 -5.500 -3.030 1.00 0.81 H new ATOM 0 HD3 ARG A 68 5.594 -6.785 -3.298 1.00 0.81 H new ATOM 0 HE ARG A 68 6.444 -5.758 -5.840 1.00 1.47 H new ATOM 0 HH11 ARG A 68 7.398 -7.864 -3.167 1.00 2.22 H new ATOM 0 HH12 ARG A 68 8.656 -8.675 -4.106 1.00 2.22 H new ATOM 0 HH21 ARG A 68 8.114 -6.758 -7.007 1.00 2.91 H new ATOM 0 HH22 ARG A 68 9.057 -8.053 -6.263 1.00 2.91 H new ATOM 186 N PHE A 69 4.523 -1.322 -2.512 1.00 0.24 N ATOM 187 CA PHE A 69 5.097 -0.013 -2.779 1.00 0.23 C ATOM 188 C PHE A 69 6.376 0.130 -1.989 1.00 0.26 C ATOM 189 O PHE A 69 6.495 -0.357 -0.866 1.00 0.46 O ATOM 190 CB PHE A 69 4.136 1.119 -2.399 1.00 0.29 C ATOM 191 CG PHE A 69 3.049 1.364 -3.403 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.271 2.165 -4.508 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.799 0.792 -3.237 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.266 2.388 -5.428 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.792 1.011 -4.154 1.00 0.48 C ATOM 196 CZ PHE A 69 1.050 1.825 -5.275 1.00 0.52 C ATOM 0 H PHE A 69 4.726 -1.669 -1.574 1.00 0.24 H new ATOM 0 HA PHE A 69 5.293 0.062 -3.849 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.681 0.886 -1.436 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.708 2.038 -2.268 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.240 2.620 -4.653 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.610 0.166 -2.378 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.456 3.022 -6.282 1.00 0.53 H new ATOM 0 HE2 PHE A 69 -0.181 0.564 -4.015 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.277 1.997 -6.009 1.00 0.52 H new ATOM 206 N VAL A 70 7.331 0.789 -2.598 1.00 0.25 N ATOM 207 CA VAL A 70 8.611 1.020 -2.000 1.00 0.31 C ATOM 208 C VAL A 70 8.504 2.087 -0.915 1.00 0.27 C ATOM 209 O VAL A 70 9.250 2.073 0.065 1.00 0.33 O ATOM 210 CB VAL A 70 9.608 1.447 -3.094 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.830 2.091 -2.499 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.996 0.256 -3.953 1.00 0.71 C ATOM 0 H VAL A 70 7.234 1.182 -3.534 1.00 0.25 H new ATOM 0 HA VAL A 70 8.968 0.103 -1.531 1.00 0.31 H new ATOM 0 HB VAL A 70 9.116 2.187 -3.725 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.514 2.381 -3.297 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.536 2.975 -1.934 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.327 1.384 -1.835 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.701 0.575 -4.721 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.461 -0.507 -3.329 1.00 0.71 H new ATOM 0 HG23 VAL A 70 9.105 -0.156 -4.427 1.00 0.71 H new ATOM 222 N GLN A 71 7.570 3.015 -1.094 1.00 0.22 N ATOM 223 CA GLN A 71 7.387 4.085 -0.172 1.00 0.22 C ATOM 224 C GLN A 71 6.221 3.801 0.759 1.00 0.21 C ATOM 225 O GLN A 71 5.120 3.468 0.315 1.00 0.20 O ATOM 226 CB GLN A 71 7.135 5.311 -1.012 1.00 0.29 C ATOM 227 CG GLN A 71 8.257 5.557 -1.999 1.00 0.48 C ATOM 228 CD GLN A 71 9.504 6.118 -1.341 1.00 1.22 C ATOM 229 OE1 GLN A 71 9.690 7.333 -1.265 1.00 1.90 O ATOM 230 NE2 GLN A 71 10.361 5.237 -0.850 1.00 1.98 N ATOM 0 H GLN A 71 6.929 3.030 -1.887 1.00 0.22 H new ATOM 0 HA GLN A 71 8.259 4.220 0.468 1.00 0.22 H new ATOM 0 HB2 GLN A 71 6.195 5.195 -1.552 1.00 0.29 H new ATOM 0 HB3 GLN A 71 7.025 6.180 -0.363 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.505 4.622 -2.501 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.914 6.250 -2.768 1.00 0.48 H new ATOM 0 HE21 GLN A 71 10.170 4.239 -0.933 1.00 1.98 H new ATOM 0 HE22 GLN A 71 11.212 5.557 -0.388 1.00 1.98 H new ATOM 239 N SER A 72 6.482 3.943 2.050 1.00 0.28 N ATOM 240 CA SER A 72 5.487 3.717 3.086 1.00 0.34 C ATOM 241 C SER A 72 4.272 4.603 2.858 1.00 0.28 C ATOM 242 O SER A 72 3.134 4.167 3.026 1.00 0.33 O ATOM 243 CB SER A 72 6.098 4.008 4.460 1.00 0.46 C ATOM 244 OG SER A 72 5.190 3.718 5.509 1.00 1.52 O ATOM 0 H SER A 72 7.395 4.220 2.410 1.00 0.28 H new ATOM 0 HA SER A 72 5.168 2.675 3.047 1.00 0.34 H new ATOM 0 HB2 SER A 72 7.004 3.415 4.588 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.393 5.056 4.513 1.00 0.46 H new ATOM 0 HG SER A 72 5.354 2.811 5.842 1.00 1.52 H new ATOM 250 N SER A 73 4.528 5.840 2.453 1.00 0.25 N ATOM 251 CA SER A 73 3.470 6.799 2.209 1.00 0.29 C ATOM 252 C SER A 73 2.571 6.317 1.076 1.00 0.24 C ATOM 253 O SER A 73 1.347 6.415 1.160 1.00 0.24 O ATOM 254 CB SER A 73 4.071 8.169 1.871 1.00 0.39 C ATOM 255 OG SER A 73 3.080 9.182 1.845 1.00 1.39 O ATOM 0 H SER A 73 5.468 6.200 2.287 1.00 0.25 H new ATOM 0 HA SER A 73 2.866 6.895 3.111 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.833 8.424 2.607 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.567 8.120 0.902 1.00 0.39 H new ATOM 0 HG SER A 73 3.497 10.042 1.628 1.00 1.39 H new ATOM 261 N GLN A 74 3.174 5.742 0.039 1.00 0.21 N ATOM 262 CA GLN A 74 2.421 5.345 -1.133 1.00 0.22 C ATOM 263 C GLN A 74 1.707 4.034 -0.877 1.00 0.17 C ATOM 264 O GLN A 74 0.631 3.789 -1.413 1.00 0.16 O ATOM 265 CB GLN A 74 3.334 5.242 -2.353 1.00 0.26 C ATOM 266 CG GLN A 74 3.876 6.590 -2.800 1.00 0.95 C ATOM 267 CD GLN A 74 2.767 7.579 -3.115 1.00 1.40 C ATOM 268 OE1 GLN A 74 1.683 7.196 -3.564 1.00 2.23 O ATOM 269 NE2 GLN A 74 3.020 8.856 -2.873 1.00 1.85 N ATOM 0 H GLN A 74 4.174 5.544 -0.008 1.00 0.21 H new ATOM 0 HA GLN A 74 1.672 6.109 -1.341 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.168 4.579 -2.122 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.783 4.786 -3.176 1.00 0.26 H new ATOM 0 HG2 GLN A 74 4.515 7.000 -2.018 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.501 6.454 -3.683 1.00 0.95 H new ATOM 0 HE21 GLN A 74 3.928 9.134 -2.502 1.00 1.85 H new ATOM 0 HE22 GLN A 74 2.307 9.561 -3.058 1.00 1.85 H new ATOM 278 N LEU A 75 2.301 3.209 -0.033 1.00 0.19 N ATOM 279 CA LEU A 75 1.681 1.968 0.371 1.00 0.22 C ATOM 280 C LEU A 75 0.486 2.281 1.261 1.00 0.18 C ATOM 281 O LEU A 75 -0.573 1.662 1.143 1.00 0.20 O ATOM 282 CB LEU A 75 2.711 1.092 1.099 1.00 0.36 C ATOM 283 CG LEU A 75 2.406 -0.411 1.165 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.142 -0.679 1.942 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.286 -0.992 -0.227 1.00 1.87 C ATOM 0 H LEU A 75 3.215 3.381 0.385 1.00 0.19 H new ATOM 0 HA LEU A 75 1.329 1.416 -0.500 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.677 1.223 0.611 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.816 1.464 2.118 1.00 0.36 H new ATOM 0 HG LEU A 75 3.236 -0.893 1.682 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.953 -1.752 1.971 1.00 0.54 H new ATOM 0 HD12 LEU A 75 1.253 -0.303 2.959 1.00 0.54 H new ATOM 0 HD13 LEU A 75 0.304 -0.176 1.459 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.070 -2.058 -0.159 1.00 1.87 H new ATOM 0 HD22 LEU A 75 1.479 -0.491 -0.762 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.223 -0.846 -0.764 1.00 1.87 H new ATOM 297 N ALA A 76 0.648 3.258 2.142 1.00 0.21 N ATOM 298 CA ALA A 76 -0.460 3.697 2.968 1.00 0.23 C ATOM 299 C ALA A 76 -1.495 4.377 2.103 1.00 0.15 C ATOM 300 O ALA A 76 -2.681 4.182 2.305 1.00 0.19 O ATOM 301 CB ALA A 76 0.012 4.623 4.077 1.00 0.34 C ATOM 0 H ALA A 76 1.525 3.754 2.300 1.00 0.21 H new ATOM 0 HA ALA A 76 -0.909 2.825 3.444 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.842 4.935 4.679 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.729 4.098 4.709 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.488 5.501 3.640 1.00 0.34 H new ATOM 307 N ASN A 77 -1.044 5.149 1.115 1.00 0.14 N ATOM 308 CA ASN A 77 -1.967 5.760 0.159 1.00 0.16 C ATOM 309 C ASN A 77 -2.778 4.664 -0.524 1.00 0.15 C ATOM 310 O ASN A 77 -3.994 4.769 -0.687 1.00 0.21 O ATOM 311 CB ASN A 77 -1.199 6.577 -0.887 1.00 0.23 C ATOM 312 CG ASN A 77 -2.111 7.323 -1.847 1.00 0.57 C ATOM 313 OD1 ASN A 77 -3.214 7.739 -1.487 1.00 1.32 O ATOM 314 ND2 ASN A 77 -1.650 7.504 -3.074 1.00 1.33 N ATOM 0 H ASN A 77 -0.060 5.364 0.956 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.638 6.435 0.691 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.553 7.293 -0.378 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.550 5.911 -1.455 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -2.213 8.004 -3.762 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -0.731 7.144 -3.332 1.00 1.33 H new ATOM 321 N HIS A 78 -2.078 3.594 -0.874 1.00 0.13 N ATOM 322 CA HIS A 78 -2.672 2.425 -1.495 1.00 0.15 C ATOM 323 C HIS A 78 -3.769 1.817 -0.618 1.00 0.15 C ATOM 324 O HIS A 78 -4.898 1.608 -1.061 1.00 0.22 O ATOM 325 CB HIS A 78 -1.559 1.405 -1.730 1.00 0.20 C ATOM 326 CG HIS A 78 -2.006 0.106 -2.314 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.040 -0.158 -3.659 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.401 -1.029 -1.695 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.438 -1.417 -3.820 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.674 -1.998 -2.652 1.00 0.38 N ATOM 0 H HIS A 78 -1.071 3.515 -0.732 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.140 2.713 -2.436 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.816 1.847 -2.393 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.062 1.207 -0.780 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -1.802 0.496 -4.405 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.490 -1.161 -0.627 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.554 -1.903 -4.778 1.00 0.46 H new ATOM 338 N ILE A 79 -3.420 1.529 0.626 1.00 0.18 N ATOM 339 CA ILE A 79 -4.326 0.879 1.553 1.00 0.26 C ATOM 340 C ILE A 79 -5.389 1.845 2.079 1.00 0.27 C ATOM 341 O ILE A 79 -6.457 1.420 2.515 1.00 0.34 O ATOM 342 CB ILE A 79 -3.524 0.229 2.692 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.706 -0.914 2.096 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.431 -0.275 3.797 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.847 -1.644 3.089 1.00 0.70 C ATOM 0 H ILE A 79 -2.502 1.740 1.019 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.865 0.095 1.021 1.00 0.26 H new ATOM 0 HB ILE A 79 -2.866 0.970 3.145 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -3.386 -1.626 1.629 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -2.069 -0.516 1.306 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.828 -0.728 4.584 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.000 0.558 4.209 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.118 -1.018 3.393 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.301 -2.439 2.582 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.140 -0.948 3.539 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.477 -2.075 3.867 1.00 0.70 H new ATOM 357 N ARG A 80 -5.115 3.145 2.013 1.00 0.28 N ATOM 358 CA ARG A 80 -6.117 4.152 2.304 1.00 0.38 C ATOM 359 C ARG A 80 -7.303 4.074 1.338 1.00 0.43 C ATOM 360 O ARG A 80 -8.366 4.632 1.597 1.00 0.58 O ATOM 361 CB ARG A 80 -5.482 5.526 2.244 1.00 0.47 C ATOM 362 CG ARG A 80 -4.714 5.877 3.500 1.00 0.74 C ATOM 363 CD ARG A 80 -4.158 7.285 3.445 1.00 1.32 C ATOM 364 NE ARG A 80 -3.350 7.590 4.622 1.00 2.27 N ATOM 365 CZ ARG A 80 -2.251 8.345 4.603 1.00 3.19 C ATOM 366 NH1 ARG A 80 -1.858 8.930 3.478 1.00 3.47 N ATOM 367 NH2 ARG A 80 -1.555 8.527 5.717 1.00 4.21 N ATOM 0 H ARG A 80 -4.202 3.522 1.759 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.503 3.966 3.306 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.809 5.572 1.388 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.259 6.273 2.079 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -5.369 5.778 4.366 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -3.897 5.169 3.636 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -3.552 7.403 2.547 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -4.979 7.998 3.372 1.00 1.32 H new ATOM 0 HE ARG A 80 -3.645 7.200 5.517 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -2.398 8.803 2.622 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -1.016 9.506 3.470 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -1.861 8.090 6.586 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -0.714 9.104 5.704 1.00 4.21 H new ATOM 381 N HIS A 81 -7.114 3.391 0.218 1.00 0.41 N ATOM 382 CA HIS A 81 -8.200 3.167 -0.727 1.00 0.53 C ATOM 383 C HIS A 81 -8.934 1.864 -0.385 1.00 0.51 C ATOM 384 O HIS A 81 -9.932 1.507 -1.012 1.00 0.64 O ATOM 385 CB HIS A 81 -7.655 3.135 -2.162 1.00 0.65 C ATOM 386 CG HIS A 81 -8.707 2.934 -3.210 1.00 1.29 C ATOM 387 ND1 HIS A 81 -8.703 1.865 -4.074 1.00 2.21 N ATOM 388 CD2 HIS A 81 -9.804 3.662 -3.519 1.00 1.98 C ATOM 389 CE1 HIS A 81 -9.752 1.940 -4.869 1.00 2.90 C ATOM 390 NE2 HIS A 81 -10.439 3.022 -4.556 1.00 2.72 N ATOM 0 H HIS A 81 -6.221 2.983 -0.059 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.913 3.988 -0.655 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -7.132 4.070 -2.362 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -6.919 2.335 -2.242 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -10.122 4.576 -3.040 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -10.006 1.234 -5.646 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -11.299 3.332 -5.009 1.00 2.72 H new ATOM 399 N HIS A 82 -8.444 1.166 0.629 1.00 0.45 N ATOM 400 CA HIS A 82 -9.055 -0.085 1.056 1.00 0.51 C ATOM 401 C HIS A 82 -10.085 0.156 2.151 1.00 0.76 C ATOM 402 O HIS A 82 -10.885 -0.725 2.472 1.00 0.92 O ATOM 403 CB HIS A 82 -7.989 -1.077 1.539 1.00 0.46 C ATOM 404 CG HIS A 82 -7.379 -1.902 0.448 1.00 0.37 C ATOM 405 ND1 HIS A 82 -7.658 -3.237 0.246 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.463 -1.568 -0.492 1.00 0.71 C ATOM 407 CE1 HIS A 82 -6.915 -3.661 -0.787 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.171 -2.689 -1.267 1.00 0.61 N ATOM 0 H HIS A 82 -7.626 1.444 1.171 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.564 -0.516 0.194 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.198 -0.525 2.047 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.436 -1.744 2.276 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.313 -3.802 0.786 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -6.028 -0.588 -0.621 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -6.926 -4.669 -1.174 1.00 0.51 H new ATOM 416 N ASP A 83 -10.071 1.353 2.712 1.00 1.24 N ATOM 417 CA ASP A 83 -11.027 1.723 3.741 1.00 1.60 C ATOM 418 C ASP A 83 -12.009 2.750 3.198 1.00 1.90 C ATOM 419 O ASP A 83 -11.569 3.809 2.715 1.00 2.37 O ATOM 420 CB ASP A 83 -10.331 2.246 5.007 1.00 2.37 C ATOM 421 CG ASP A 83 -9.574 3.546 4.812 1.00 2.92 C ATOM 422 OD1 ASP A 83 -8.395 3.494 4.401 1.00 3.31 O ATOM 423 OD2 ASP A 83 -10.131 4.621 5.118 1.00 3.43 O ATOM 424 OXT ASP A 83 -13.228 2.480 3.237 1.00 2.40 O ATOM 0 H ASP A 83 -9.406 2.087 2.471 1.00 1.24 H new ATOM 0 HA ASP A 83 -11.576 0.826 4.026 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -11.080 2.389 5.786 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -9.637 1.486 5.366 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.265 -3.038 -1.777 1.00 0.41 ZN