USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 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 82 HIS HE2 : A 82 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 74 GLN : amide:sc= 0.496 K(o=1.8,f=-2) USER MOD Set 1.2: A 77 ASN : amide:sc= 1.26 K(o=1.8,f=-1.6) USER MOD Set 2.1: A 60 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 72 SER OG : rot -87:sc= 0.856 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 162:sc= -0.102 (180deg=-0.458) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HD1:sc= -3.54! C(o=-3.5!,f=-8.6!) USER MOD Single : A 81 HIS :FLIP no HE2:sc= 0.336 F(o=-1.1,f=0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 11.631 -3.995 -0.993 1.00 2.44 N ATOM 2 CA LYS A 58 10.310 -3.452 -0.596 1.00 2.05 C ATOM 3 C LYS A 58 9.678 -4.306 0.496 1.00 1.48 C ATOM 4 O LYS A 58 9.092 -5.352 0.218 1.00 1.62 O ATOM 5 CB LYS A 58 9.346 -3.381 -1.792 1.00 2.53 C ATOM 6 CG LYS A 58 9.632 -2.254 -2.776 1.00 3.35 C ATOM 7 CD LYS A 58 10.825 -2.549 -3.671 1.00 3.98 C ATOM 8 CE LYS A 58 10.578 -3.755 -4.562 1.00 4.80 C ATOM 9 NZ LYS A 58 11.743 -4.038 -5.436 1.00 5.35 N ATOM 0 HA LYS A 58 10.482 -2.444 -0.220 1.00 2.05 H new ATOM 0 HB2 LYS A 58 9.383 -4.330 -2.327 1.00 2.53 H new ATOM 0 HB3 LYS A 58 8.330 -3.267 -1.415 1.00 2.53 H new ATOM 0 HG2 LYS A 58 8.751 -2.085 -3.395 1.00 3.35 H new ATOM 0 HG3 LYS A 58 9.816 -1.332 -2.224 1.00 3.35 H new ATOM 0 HD2 LYS A 58 11.039 -1.678 -4.290 1.00 3.98 H new ATOM 0 HD3 LYS A 58 11.706 -2.727 -3.055 1.00 3.98 H new ATOM 0 HE2 LYS A 58 10.366 -4.627 -3.944 1.00 4.80 H new ATOM 0 HE3 LYS A 58 9.696 -3.579 -5.177 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 11.538 -4.867 -6.030 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 11.929 -3.215 -6.044 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 12.579 -4.231 -4.848 1.00 5.35 H new ATOM 23 N PRO A 59 9.783 -3.870 1.757 1.00 1.15 N ATOM 24 CA PRO A 59 9.142 -4.533 2.885 1.00 1.02 C ATOM 25 C PRO A 59 7.697 -4.077 3.036 1.00 0.77 C ATOM 26 O PRO A 59 6.955 -4.571 3.881 1.00 1.03 O ATOM 27 CB PRO A 59 9.969 -4.080 4.099 1.00 1.43 C ATOM 28 CG PRO A 59 10.977 -3.096 3.585 1.00 1.62 C ATOM 29 CD PRO A 59 10.548 -2.705 2.199 1.00 1.49 C ATOM 0 HA PRO A 59 9.112 -5.616 2.767 1.00 1.02 H new ATOM 0 HB2 PRO A 59 9.330 -3.622 4.854 1.00 1.43 H new ATOM 0 HB3 PRO A 59 10.462 -4.930 4.571 1.00 1.43 H new ATOM 0 HG2 PRO A 59 11.027 -2.221 4.234 1.00 1.62 H new ATOM 0 HG3 PRO A 59 11.973 -3.538 3.569 1.00 1.62 H new ATOM 0 HD2 PRO A 59 9.940 -1.800 2.204 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.402 -2.512 1.550 1.00 1.49 H new ATOM 37 N TYR A 60 7.313 -3.127 2.200 1.00 0.55 N ATOM 38 CA TYR A 60 5.991 -2.540 2.256 1.00 0.38 C ATOM 39 C TYR A 60 5.082 -3.160 1.208 1.00 0.31 C ATOM 40 O TYR A 60 5.276 -2.974 0.007 1.00 0.36 O ATOM 41 CB TYR A 60 6.091 -1.024 2.074 1.00 0.57 C ATOM 42 CG TYR A 60 6.726 -0.339 3.260 1.00 0.78 C ATOM 43 CD1 TYR A 60 8.099 -0.161 3.337 1.00 1.01 C ATOM 44 CD2 TYR A 60 5.945 0.107 4.313 1.00 0.90 C ATOM 45 CE1 TYR A 60 8.679 0.443 4.438 1.00 1.21 C ATOM 46 CE2 TYR A 60 6.512 0.717 5.416 1.00 1.14 C ATOM 47 CZ TYR A 60 7.881 0.882 5.476 1.00 1.25 C ATOM 48 OH TYR A 60 8.455 1.483 6.576 1.00 1.48 O ATOM 0 H TYR A 60 7.909 -2.744 1.466 1.00 0.55 H new ATOM 0 HA TYR A 60 5.552 -2.744 3.233 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.673 -0.807 1.179 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.094 -0.614 1.913 1.00 0.57 H new ATOM 0 HD1 TYR A 60 8.725 -0.499 2.525 1.00 1.01 H new ATOM 0 HD2 TYR A 60 4.874 -0.024 4.272 1.00 0.90 H new ATOM 0 HE1 TYR A 60 9.750 0.571 4.486 1.00 1.21 H new ATOM 0 HE2 TYR A 60 5.887 1.063 6.226 1.00 1.14 H new ATOM 0 HH TYR A 60 7.755 1.734 7.214 1.00 1.48 H new ATOM 58 N VAL A 61 4.111 -3.921 1.680 1.00 0.28 N ATOM 59 CA VAL A 61 3.160 -4.592 0.821 1.00 0.24 C ATOM 60 C VAL A 61 1.741 -4.287 1.286 1.00 0.23 C ATOM 61 O VAL A 61 1.486 -4.162 2.483 1.00 0.32 O ATOM 62 CB VAL A 61 3.393 -6.118 0.832 1.00 0.31 C ATOM 63 CG1 VAL A 61 3.327 -6.665 2.247 1.00 0.91 C ATOM 64 CG2 VAL A 61 2.384 -6.820 -0.055 1.00 1.04 C ATOM 0 H VAL A 61 3.962 -4.090 2.675 1.00 0.28 H new ATOM 0 HA VAL A 61 3.298 -4.227 -0.197 1.00 0.24 H new ATOM 0 HB VAL A 61 4.391 -6.310 0.438 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.494 -7.742 2.229 1.00 0.91 H new ATOM 0 HG12 VAL A 61 4.094 -6.189 2.857 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.345 -6.457 2.672 1.00 0.91 H new ATOM 0 HG21 VAL A 61 2.566 -7.895 -0.033 1.00 1.04 H new ATOM 0 HG22 VAL A 61 1.377 -6.615 0.307 1.00 1.04 H new ATOM 0 HG23 VAL A 61 2.483 -6.456 -1.078 1.00 1.04 H new ATOM 74 N CYS A 62 0.830 -4.127 0.339 1.00 0.19 N ATOM 75 CA CYS A 62 -0.567 -3.934 0.668 1.00 0.24 C ATOM 76 C CYS A 62 -1.128 -5.218 1.249 1.00 0.27 C ATOM 77 O CYS A 62 -1.387 -6.172 0.517 1.00 0.26 O ATOM 78 CB CYS A 62 -1.371 -3.543 -0.567 1.00 0.23 C ATOM 79 SG CYS A 62 -3.071 -3.075 -0.231 1.00 0.38 S ATOM 0 H CYS A 62 1.035 -4.127 -0.660 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.642 -3.128 1.397 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -0.870 -2.712 -1.063 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.369 -4.379 -1.266 1.00 0.23 H new ATOM 84 N GLU A 63 -1.300 -5.226 2.564 1.00 0.42 N ATOM 85 CA GLU A 63 -1.843 -6.370 3.286 1.00 0.54 C ATOM 86 C GLU A 63 -3.123 -6.889 2.631 1.00 0.46 C ATOM 87 O GLU A 63 -3.408 -8.087 2.654 1.00 0.50 O ATOM 88 CB GLU A 63 -2.143 -5.960 4.730 1.00 0.80 C ATOM 89 CG GLU A 63 -0.930 -5.436 5.483 1.00 1.71 C ATOM 90 CD GLU A 63 -0.098 -6.540 6.097 1.00 2.18 C ATOM 91 OE1 GLU A 63 0.425 -7.379 5.337 1.00 2.53 O ATOM 92 OE2 GLU A 63 0.048 -6.571 7.331 1.00 2.79 O ATOM 0 H GLU A 63 -1.066 -4.435 3.164 1.00 0.42 H new ATOM 0 HA GLU A 63 -1.102 -7.169 3.264 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -2.917 -5.192 4.727 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -2.548 -6.819 5.265 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -0.308 -4.855 4.802 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -1.261 -4.757 6.269 1.00 1.71 H new ATOM 99 N ARG A 64 -3.879 -5.980 2.027 1.00 0.40 N ATOM 100 CA ARG A 64 -5.174 -6.316 1.480 1.00 0.39 C ATOM 101 C ARG A 64 -5.091 -6.948 0.086 1.00 0.32 C ATOM 102 O ARG A 64 -5.720 -7.979 -0.143 1.00 0.45 O ATOM 103 CB ARG A 64 -6.069 -5.078 1.463 1.00 0.50 C ATOM 104 CG ARG A 64 -6.150 -4.385 2.815 1.00 0.63 C ATOM 105 CD ARG A 64 -7.299 -3.390 2.884 1.00 0.82 C ATOM 106 NE ARG A 64 -7.231 -2.573 4.095 1.00 1.53 N ATOM 107 CZ ARG A 64 -8.152 -1.683 4.463 1.00 1.79 C ATOM 108 NH1 ARG A 64 -9.292 -1.570 3.788 1.00 1.41 N ATOM 109 NH2 ARG A 64 -7.940 -0.927 5.536 1.00 2.77 N ATOM 0 H ARG A 64 -3.610 -5.003 1.907 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.611 -7.073 2.131 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.691 -4.374 0.722 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -7.072 -5.366 1.148 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -6.272 -5.133 3.598 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -5.211 -3.867 3.013 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -7.275 -2.744 2.007 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -8.248 -3.926 2.859 1.00 0.82 H new ATOM 0 HE ARG A 64 -6.420 -2.693 4.702 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -9.468 -2.168 2.980 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -9.991 -0.886 4.078 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -7.078 -1.031 6.071 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -8.640 -0.243 5.825 1.00 2.77 H new ATOM 123 N CYS A 65 -4.327 -6.375 -0.856 1.00 0.22 N ATOM 124 CA CYS A 65 -4.378 -6.903 -2.223 1.00 0.22 C ATOM 125 C CYS A 65 -3.045 -7.519 -2.652 1.00 0.19 C ATOM 126 O CYS A 65 -2.936 -8.083 -3.738 1.00 0.34 O ATOM 127 CB CYS A 65 -4.832 -5.818 -3.205 1.00 0.30 C ATOM 128 SG CYS A 65 -3.608 -4.542 -3.507 1.00 0.37 S ATOM 0 H CYS A 65 -3.697 -5.586 -0.708 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.114 -7.707 -2.236 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.092 -6.288 -4.153 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.739 -5.352 -2.820 1.00 0.30 H new ATOM 133 N GLY A 66 -2.034 -7.411 -1.797 1.00 0.14 N ATOM 134 CA GLY A 66 -0.773 -8.086 -2.046 1.00 0.19 C ATOM 135 C GLY A 66 0.203 -7.280 -2.885 1.00 0.22 C ATOM 136 O GLY A 66 1.316 -7.736 -3.143 1.00 0.43 O ATOM 0 H GLY A 66 -2.065 -6.867 -0.935 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.305 -8.324 -1.091 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -0.972 -9.033 -2.548 1.00 0.19 H new ATOM 140 N LYS A 67 -0.194 -6.092 -3.319 1.00 0.18 N ATOM 141 CA LYS A 67 0.685 -5.260 -4.134 1.00 0.22 C ATOM 142 C LYS A 67 1.666 -4.469 -3.272 1.00 0.21 C ATOM 143 O LYS A 67 1.264 -3.694 -2.404 1.00 0.28 O ATOM 144 CB LYS A 67 -0.148 -4.321 -4.993 1.00 0.30 C ATOM 145 CG LYS A 67 -1.086 -5.059 -5.931 1.00 0.42 C ATOM 146 CD LYS A 67 -2.086 -4.121 -6.567 1.00 1.31 C ATOM 147 CE LYS A 67 -1.418 -3.177 -7.554 1.00 1.76 C ATOM 148 NZ LYS A 67 -0.739 -3.913 -8.654 1.00 2.07 N ATOM 0 H LYS A 67 -1.108 -5.684 -3.124 1.00 0.18 H new ATOM 0 HA LYS A 67 1.272 -5.913 -4.780 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -0.730 -3.665 -4.346 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.517 -3.685 -5.577 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.507 -5.557 -6.709 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.615 -5.837 -5.380 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -2.854 -4.700 -7.079 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -2.587 -3.542 -5.791 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -2.165 -2.504 -7.975 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -0.691 -2.558 -7.029 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -0.565 -3.266 -9.449 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 0.167 -4.291 -8.311 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -1.344 -4.697 -8.972 1.00 2.07 H new ATOM 162 N ARG A 68 2.954 -4.696 -3.504 1.00 0.30 N ATOM 163 CA ARG A 68 4.007 -4.007 -2.783 1.00 0.34 C ATOM 164 C ARG A 68 4.261 -2.608 -3.317 1.00 0.26 C ATOM 165 O ARG A 68 3.952 -2.295 -4.468 1.00 0.31 O ATOM 166 CB ARG A 68 5.288 -4.822 -2.855 1.00 0.56 C ATOM 167 CG ARG A 68 5.191 -6.120 -2.095 1.00 0.83 C ATOM 168 CD ARG A 68 6.501 -6.873 -2.100 1.00 0.81 C ATOM 169 NE ARG A 68 6.826 -7.429 -3.411 1.00 1.47 N ATOM 170 CZ ARG A 68 7.782 -8.336 -3.613 1.00 2.02 C ATOM 171 NH1 ARG A 68 8.529 -8.759 -2.597 1.00 2.22 N ATOM 172 NH2 ARG A 68 7.996 -8.812 -4.832 1.00 2.91 N ATOM 0 H ARG A 68 3.293 -5.363 -4.197 1.00 0.30 H new ATOM 0 HA ARG A 68 3.679 -3.903 -1.749 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.522 -5.033 -3.898 1.00 0.56 H new ATOM 0 HB3 ARG A 68 6.113 -4.232 -2.456 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.892 -5.917 -1.067 1.00 0.83 H new ATOM 0 HG3 ARG A 68 4.412 -6.742 -2.536 1.00 0.83 H new ATOM 0 HD2 ARG A 68 7.301 -6.204 -1.785 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.454 -7.680 -1.369 1.00 0.81 H new ATOM 0 HE ARG A 68 6.292 -7.105 -4.217 1.00 1.47 H new ATOM 0 HH11 ARG A 68 8.371 -8.389 -1.660 1.00 2.22 H new ATOM 0 HH12 ARG A 68 9.259 -9.453 -2.755 1.00 2.22 H new ATOM 0 HH21 ARG A 68 7.429 -8.484 -5.614 1.00 2.91 H new ATOM 0 HH22 ARG A 68 8.727 -9.506 -4.987 1.00 2.91 H new ATOM 186 N PHE A 69 4.855 -1.790 -2.464 1.00 0.24 N ATOM 187 CA PHE A 69 5.145 -0.400 -2.761 1.00 0.23 C ATOM 188 C PHE A 69 6.481 -0.013 -2.180 1.00 0.26 C ATOM 189 O PHE A 69 6.917 -0.530 -1.151 1.00 0.46 O ATOM 190 CB PHE A 69 4.041 0.513 -2.223 1.00 0.29 C ATOM 191 CG PHE A 69 2.917 0.696 -3.200 1.00 0.32 C ATOM 192 CD1 PHE A 69 1.902 -0.241 -3.286 1.00 0.40 C ATOM 193 CD2 PHE A 69 2.860 1.816 -4.008 1.00 0.43 C ATOM 194 CE1 PHE A 69 0.854 -0.066 -4.164 1.00 0.48 C ATOM 195 CE2 PHE A 69 1.810 2.000 -4.883 1.00 0.53 C ATOM 196 CZ PHE A 69 0.874 1.012 -5.049 1.00 0.52 C ATOM 0 H PHE A 69 5.153 -2.079 -1.532 1.00 0.24 H new ATOM 0 HA PHE A 69 5.185 -0.279 -3.844 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.648 0.094 -1.297 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.467 1.486 -1.978 1.00 0.29 H new ATOM 0 HD1 PHE A 69 1.931 -1.119 -2.658 1.00 0.40 H new ATOM 0 HD2 PHE A 69 3.646 2.555 -3.954 1.00 0.43 H new ATOM 0 HE1 PHE A 69 0.024 -0.758 -4.167 1.00 0.48 H new ATOM 0 HE2 PHE A 69 1.725 2.923 -5.438 1.00 0.53 H new ATOM 0 HZ PHE A 69 0.159 1.068 -5.857 1.00 0.52 H new ATOM 206 N VAL A 70 7.126 0.886 -2.880 1.00 0.25 N ATOM 207 CA VAL A 70 8.426 1.369 -2.529 1.00 0.31 C ATOM 208 C VAL A 70 8.315 2.437 -1.453 1.00 0.27 C ATOM 209 O VAL A 70 9.178 2.550 -0.583 1.00 0.33 O ATOM 210 CB VAL A 70 9.101 1.948 -3.787 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.285 2.804 -3.418 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.515 0.833 -4.735 1.00 0.71 C ATOM 0 H VAL A 70 6.748 1.308 -3.728 1.00 0.25 H new ATOM 0 HA VAL A 70 9.028 0.549 -2.137 1.00 0.31 H new ATOM 0 HB VAL A 70 8.376 2.581 -4.299 1.00 0.42 H new ATOM 0 HG11 VAL A 70 10.744 3.201 -4.324 1.00 0.55 H new ATOM 0 HG12 VAL A 70 9.955 3.629 -2.787 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.014 2.202 -2.876 1.00 0.55 H new ATOM 0 HG21 VAL A 70 9.990 1.263 -5.617 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.218 0.170 -4.231 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.634 0.266 -5.037 1.00 0.71 H new ATOM 222 N GLN A 71 7.235 3.207 -1.511 1.00 0.22 N ATOM 223 CA GLN A 71 7.041 4.304 -0.623 1.00 0.22 C ATOM 224 C GLN A 71 6.155 3.884 0.535 1.00 0.21 C ATOM 225 O GLN A 71 5.065 3.345 0.331 1.00 0.20 O ATOM 226 CB GLN A 71 6.378 5.400 -1.428 1.00 0.29 C ATOM 227 CG GLN A 71 7.147 5.778 -2.681 1.00 0.48 C ATOM 228 CD GLN A 71 8.158 6.881 -2.449 1.00 1.22 C ATOM 229 OE1 GLN A 71 8.706 7.023 -1.355 1.00 1.90 O ATOM 230 NE2 GLN A 71 8.398 7.681 -3.476 1.00 1.98 N ATOM 0 H GLN A 71 6.479 3.073 -2.182 1.00 0.22 H new ATOM 0 HA GLN A 71 7.987 4.648 -0.204 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.375 5.078 -1.709 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.264 6.284 -0.800 1.00 0.29 H new ATOM 0 HG2 GLN A 71 7.662 4.897 -3.064 1.00 0.48 H new ATOM 0 HG3 GLN A 71 6.443 6.095 -3.450 1.00 0.48 H new ATOM 0 HE21 GLN A 71 7.922 7.527 -4.365 1.00 1.98 H new ATOM 0 HE22 GLN A 71 9.059 8.451 -3.379 1.00 1.98 H new ATOM 239 N SER A 72 6.627 4.144 1.747 1.00 0.28 N ATOM 240 CA SER A 72 5.872 3.841 2.950 1.00 0.34 C ATOM 241 C SER A 72 4.549 4.595 2.930 1.00 0.28 C ATOM 242 O SER A 72 3.485 4.031 3.197 1.00 0.33 O ATOM 243 CB SER A 72 6.688 4.238 4.179 1.00 0.46 C ATOM 244 OG SER A 72 8.030 3.800 4.047 1.00 1.52 O ATOM 0 H SER A 72 7.538 4.568 1.921 1.00 0.28 H new ATOM 0 HA SER A 72 5.666 2.771 2.991 1.00 0.34 H new ATOM 0 HB2 SER A 72 6.663 5.320 4.305 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.244 3.803 5.074 1.00 0.46 H new ATOM 0 HG SER A 72 8.109 2.882 4.380 1.00 1.52 H new ATOM 250 N SER A 73 4.626 5.867 2.561 1.00 0.25 N ATOM 251 CA SER A 73 3.450 6.713 2.495 1.00 0.29 C ATOM 252 C SER A 73 2.516 6.240 1.382 1.00 0.24 C ATOM 253 O SER A 73 1.294 6.235 1.550 1.00 0.24 O ATOM 254 CB SER A 73 3.860 8.174 2.269 1.00 0.39 C ATOM 255 OG SER A 73 2.761 9.050 2.440 1.00 1.39 O ATOM 0 H SER A 73 5.496 6.333 2.303 1.00 0.25 H new ATOM 0 HA SER A 73 2.917 6.645 3.443 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.654 8.443 2.966 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.266 8.289 1.264 1.00 0.39 H new ATOM 0 HG SER A 73 3.053 9.974 2.291 1.00 1.39 H new ATOM 261 N GLN A 74 3.090 5.773 0.271 1.00 0.21 N ATOM 262 CA GLN A 74 2.301 5.415 -0.890 1.00 0.22 C ATOM 263 C GLN A 74 1.598 4.103 -0.625 1.00 0.17 C ATOM 264 O GLN A 74 0.519 3.855 -1.142 1.00 0.16 O ATOM 265 CB GLN A 74 3.179 5.308 -2.137 1.00 0.26 C ATOM 266 CG GLN A 74 2.389 5.266 -3.431 1.00 0.95 C ATOM 267 CD GLN A 74 1.535 6.501 -3.625 1.00 1.40 C ATOM 268 OE1 GLN A 74 0.386 6.542 -3.194 1.00 2.23 O ATOM 269 NE2 GLN A 74 2.080 7.511 -4.281 1.00 1.85 N ATOM 0 H GLN A 74 4.095 5.637 0.159 1.00 0.21 H new ATOM 0 HA GLN A 74 1.562 6.195 -1.072 1.00 0.22 H new ATOM 0 HB2 GLN A 74 3.862 6.157 -2.165 1.00 0.26 H new ATOM 0 HB3 GLN A 74 3.791 4.409 -2.065 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.077 5.168 -4.271 1.00 0.95 H new ATOM 0 HG3 GLN A 74 1.751 4.382 -3.436 1.00 0.95 H new ATOM 0 HE21 GLN A 74 3.038 7.439 -4.624 1.00 1.85 H new ATOM 0 HE22 GLN A 74 1.543 8.362 -4.444 1.00 1.85 H new ATOM 278 N LEU A 75 2.222 3.273 0.196 1.00 0.19 N ATOM 279 CA LEU A 75 1.601 2.043 0.642 1.00 0.22 C ATOM 280 C LEU A 75 0.331 2.345 1.405 1.00 0.18 C ATOM 281 O LEU A 75 -0.753 1.888 1.046 1.00 0.20 O ATOM 282 CB LEU A 75 2.547 1.256 1.549 1.00 0.36 C ATOM 283 CG LEU A 75 1.860 0.137 2.317 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.404 -0.919 1.353 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.767 -0.455 3.371 1.00 1.87 C ATOM 0 H LEU A 75 3.159 3.432 0.566 1.00 0.19 H new ATOM 0 HA LEU A 75 1.369 1.446 -0.240 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.349 0.832 0.944 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.011 1.941 2.258 1.00 0.36 H new ATOM 0 HG LEU A 75 0.996 0.552 2.836 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.911 -1.723 1.900 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.704 -0.483 0.640 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.265 -1.319 0.818 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.241 -1.251 3.898 1.00 1.87 H new ATOM 0 HD22 LEU A 75 3.659 -0.862 2.896 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.056 0.321 4.080 1.00 1.87 H new ATOM 297 N ALA A 76 0.490 3.091 2.478 1.00 0.21 N ATOM 298 CA ALA A 76 -0.640 3.525 3.272 1.00 0.23 C ATOM 299 C ALA A 76 -1.637 4.263 2.402 1.00 0.15 C ATOM 300 O ALA A 76 -2.837 4.065 2.545 1.00 0.19 O ATOM 301 CB ALA A 76 -0.178 4.391 4.436 1.00 0.34 C ATOM 0 H ALA A 76 1.396 3.411 2.822 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.135 2.647 3.688 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -1.042 4.707 5.020 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.499 3.818 5.070 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.341 5.269 4.052 1.00 0.34 H new ATOM 307 N ASN A 77 -1.143 5.079 1.473 1.00 0.14 N ATOM 308 CA ASN A 77 -2.036 5.781 0.558 1.00 0.16 C ATOM 309 C ASN A 77 -2.803 4.763 -0.278 1.00 0.15 C ATOM 310 O ASN A 77 -4.017 4.867 -0.450 1.00 0.21 O ATOM 311 CB ASN A 77 -1.256 6.733 -0.354 1.00 0.23 C ATOM 312 CG ASN A 77 -2.169 7.638 -1.163 1.00 0.57 C ATOM 313 OD1 ASN A 77 -3.252 8.009 -0.718 1.00 1.32 O ATOM 314 ND2 ASN A 77 -1.733 8.004 -2.356 1.00 1.33 N ATOM 0 H ASN A 77 -0.150 5.267 1.336 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.736 6.378 1.143 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.586 7.344 0.251 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.631 6.152 -1.032 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -2.302 8.615 -2.941 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -0.828 7.675 -2.691 1.00 1.33 H new ATOM 321 N HIS A 78 -2.083 3.752 -0.746 1.00 0.13 N ATOM 322 CA HIS A 78 -2.655 2.689 -1.550 1.00 0.15 C ATOM 323 C HIS A 78 -3.771 1.981 -0.781 1.00 0.15 C ATOM 324 O HIS A 78 -4.887 1.834 -1.277 1.00 0.22 O ATOM 325 CB HIS A 78 -1.529 1.715 -1.929 1.00 0.20 C ATOM 326 CG HIS A 78 -1.966 0.463 -2.606 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.186 0.341 -3.957 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.180 -0.758 -2.080 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.519 -0.928 -4.207 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.534 -1.646 -3.093 1.00 0.38 N ATOM 0 H HIS A 78 -1.083 3.649 -0.576 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.100 3.097 -2.458 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.827 2.234 -2.582 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -0.984 1.447 -1.024 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.091 -1.010 -1.034 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.746 -1.318 -5.188 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -2.757 -2.637 -2.998 1.00 0.38 H new ATOM 338 N ILE A 79 -3.467 1.569 0.441 1.00 0.18 N ATOM 339 CA ILE A 79 -4.408 0.833 1.264 1.00 0.26 C ATOM 340 C ILE A 79 -5.546 1.725 1.758 1.00 0.27 C ATOM 341 O ILE A 79 -6.674 1.266 1.905 1.00 0.34 O ATOM 342 CB ILE A 79 -3.675 0.195 2.447 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.570 -0.703 1.902 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.638 -0.589 3.321 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.976 -1.630 2.924 1.00 0.70 C ATOM 0 H ILE A 79 -2.565 1.736 0.886 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.852 0.050 0.650 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.237 0.972 3.073 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -2.970 -1.295 1.079 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -1.778 -0.078 1.490 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.094 -1.033 4.155 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.408 0.080 3.705 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.105 -1.378 2.731 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.198 -2.235 2.458 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.544 -1.046 3.737 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.754 -2.282 3.319 1.00 0.70 H new ATOM 357 N ARG A 80 -5.260 2.999 2.008 1.00 0.28 N ATOM 358 CA ARG A 80 -6.294 3.946 2.363 1.00 0.38 C ATOM 359 C ARG A 80 -7.318 4.113 1.241 1.00 0.43 C ATOM 360 O ARG A 80 -8.434 4.574 1.476 1.00 0.58 O ATOM 361 CB ARG A 80 -5.651 5.275 2.703 1.00 0.47 C ATOM 362 CG ARG A 80 -5.072 5.321 4.106 1.00 0.74 C ATOM 363 CD ARG A 80 -6.158 5.224 5.170 1.00 1.32 C ATOM 364 NE ARG A 80 -5.601 5.270 6.522 1.00 2.27 N ATOM 365 CZ ARG A 80 -6.335 5.274 7.636 1.00 3.19 C ATOM 366 NH1 ARG A 80 -7.661 5.226 7.568 1.00 3.47 N ATOM 367 NH2 ARG A 80 -5.745 5.333 8.821 1.00 4.21 N ATOM 0 H ARG A 80 -4.320 3.392 1.970 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.833 3.565 3.230 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.859 5.482 1.984 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.392 6.067 2.597 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.364 4.502 4.234 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.515 6.248 4.239 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -6.867 6.042 5.041 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -6.714 4.296 5.038 1.00 1.32 H new ATOM 0 HE ARG A 80 -4.586 5.301 6.619 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -8.124 5.186 6.660 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -8.216 5.229 8.424 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -4.728 5.375 8.883 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -6.308 5.336 9.671 1.00 4.21 H new ATOM 381 N HIS A 81 -6.941 3.739 0.023 1.00 0.41 N ATOM 382 CA HIS A 81 -7.874 3.761 -1.097 1.00 0.53 C ATOM 383 C HIS A 81 -8.610 2.429 -1.215 1.00 0.51 C ATOM 384 O HIS A 81 -9.358 2.203 -2.163 1.00 0.64 O ATOM 385 CB HIS A 81 -7.163 4.098 -2.409 1.00 0.65 C ATOM 386 CG HIS A 81 -6.884 5.557 -2.573 1.00 1.29 C ATOM 387 ND1 HIS A 81 -5.759 6.274 -2.358 1.00 2.21 N flip ATOM 388 CD2 HIS A 81 -7.833 6.459 -2.999 1.00 1.98 C flip ATOM 389 CE1 HIS A 81 -6.048 7.581 -2.651 1.00 2.90 C flip ATOM 390 NE2 HIS A 81 -7.306 7.667 -3.038 1.00 2.72 N flip ATOM 0 H HIS A 81 -6.002 3.419 -0.213 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.605 4.545 -0.901 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.223 3.548 -2.456 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -7.775 3.756 -3.244 1.00 0.65 H new ATOM 0 HD1 HIS A 81 -4.862 5.910 -2.037 1.00 2.21 H new ATOM 0 HD2 HIS A 81 -8.852 6.215 -3.261 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -5.357 8.408 -2.577 1.00 2.90 H new ATOM 399 N HIS A 82 -8.383 1.550 -0.247 1.00 0.45 N ATOM 400 CA HIS A 82 -9.136 0.306 -0.136 1.00 0.51 C ATOM 401 C HIS A 82 -10.330 0.518 0.776 1.00 0.76 C ATOM 402 O HIS A 82 -11.164 -0.369 0.953 1.00 0.92 O ATOM 403 CB HIS A 82 -8.261 -0.815 0.434 1.00 0.46 C ATOM 404 CG HIS A 82 -7.557 -1.645 -0.581 1.00 0.37 C ATOM 405 ND1 HIS A 82 -7.991 -1.883 -1.868 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.389 -2.290 -0.459 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.062 -2.652 -2.469 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.070 -2.915 -1.646 1.00 0.61 N ATOM 0 H HIS A 82 -7.677 1.677 0.478 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.470 0.016 -1.132 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.518 -0.373 1.098 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.885 -1.467 1.044 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.855 -1.540 -2.287 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.786 -2.316 0.437 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.123 -3.005 -3.488 1.00 0.51 H new ATOM 416 N ASP A 83 -10.390 1.705 1.354 1.00 1.24 N ATOM 417 CA ASP A 83 -11.424 2.049 2.312 1.00 1.60 C ATOM 418 C ASP A 83 -12.428 3.001 1.681 1.00 1.90 C ATOM 419 O ASP A 83 -13.502 2.537 1.251 1.00 2.37 O ATOM 420 CB ASP A 83 -10.789 2.683 3.548 1.00 2.37 C ATOM 421 CG ASP A 83 -11.796 2.979 4.639 1.00 2.92 C ATOM 422 OD1 ASP A 83 -12.357 2.022 5.217 1.00 3.43 O ATOM 423 OD2 ASP A 83 -12.056 4.171 4.902 1.00 3.31 O ATOM 424 OXT ASP A 83 -12.127 4.210 1.581 1.00 2.40 O ATOM 0 H ASP A 83 -9.724 2.456 1.172 1.00 1.24 H new ATOM 0 HA ASP A 83 -11.951 1.143 2.612 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -10.022 2.015 3.940 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -10.290 3.608 3.260 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.172 -2.721 -2.227 1.00 0.41 ZN