USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 201 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 22 HIS HE2 : A 22 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ -101:sc= 0.0169 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.042 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 175:sc= 1.26 (180deg=1.13) USER MOD Single : A 10 GLN : amide:sc= -0.469 X(o=-0.47,f=-0.37) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl -177:sc= -0.514 (180deg=-0.542) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00918 USER MOD Single : A 20 GLN : amide:sc= -0.204 K(o=-0.2,f=-1.2) USER MOD Single : A 24 MET CE :methyl 180:sc= -2.13 (180deg=-2.13) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.927 -1.851 -3.648 1.00 4.45 N ATOM 2 CA SER A 1 -15.168 -1.596 -2.407 1.00 4.19 C ATOM 3 C SER A 1 -13.669 -1.643 -2.693 1.00 3.30 C ATOM 4 O SER A 1 -12.955 -0.670 -2.447 1.00 3.53 O ATOM 5 CB SER A 1 -15.550 -2.636 -1.354 1.00 4.69 C ATOM 6 OG SER A 1 -16.962 -2.736 -1.236 1.00 5.08 O ATOM 0 H1 SER A 1 -16.272 -0.950 -4.035 1.00 4.45 H new ATOM 0 H2 SER A 1 -15.308 -2.313 -4.345 1.00 4.45 H new ATOM 0 H3 SER A 1 -16.736 -2.471 -3.439 1.00 4.45 H new ATOM 0 HA SER A 1 -15.413 -0.604 -2.027 1.00 4.19 H new ATOM 0 HB2 SER A 1 -15.133 -3.606 -1.626 1.00 4.69 H new ATOM 0 HB3 SER A 1 -15.118 -2.362 -0.391 1.00 4.69 H new ATOM 0 HG SER A 1 -17.187 -3.408 -0.559 1.00 5.08 H new ATOM 14 N SER A 2 -13.213 -2.783 -3.226 1.00 2.89 N ATOM 15 CA SER A 2 -11.828 -2.964 -3.662 1.00 2.64 C ATOM 16 C SER A 2 -10.843 -2.986 -2.493 1.00 1.92 C ATOM 17 O SER A 2 -11.159 -2.577 -1.373 1.00 2.50 O ATOM 18 CB SER A 2 -11.436 -1.871 -4.661 1.00 3.50 C ATOM 19 OG SER A 2 -12.293 -1.888 -5.790 1.00 4.23 O ATOM 0 H SER A 2 -13.798 -3.607 -3.366 1.00 2.89 H new ATOM 0 HA SER A 2 -11.773 -3.938 -4.148 1.00 2.64 H new ATOM 0 HB2 SER A 2 -11.485 -0.896 -4.177 1.00 3.50 H new ATOM 0 HB3 SER A 2 -10.404 -2.017 -4.980 1.00 3.50 H new ATOM 0 HG SER A 2 -12.026 -1.181 -6.414 1.00 4.23 H new ATOM 25 N ASP A 3 -9.652 -3.491 -2.765 1.00 1.30 N ATOM 26 CA ASP A 3 -8.577 -3.521 -1.784 1.00 1.05 C ATOM 27 C ASP A 3 -7.405 -2.710 -2.305 1.00 0.83 C ATOM 28 O ASP A 3 -7.097 -2.756 -3.497 1.00 1.24 O ATOM 29 CB ASP A 3 -8.130 -4.965 -1.508 1.00 1.56 C ATOM 30 CG ASP A 3 -7.442 -5.610 -2.702 1.00 2.25 C ATOM 31 OD1 ASP A 3 -8.128 -5.917 -3.700 1.00 2.59 O ATOM 32 OD2 ASP A 3 -6.207 -5.807 -2.651 1.00 2.85 O ATOM 0 H ASP A 3 -9.402 -3.891 -3.669 1.00 1.30 H new ATOM 0 HA ASP A 3 -8.939 -3.092 -0.850 1.00 1.05 H new ATOM 0 HB2 ASP A 3 -7.451 -4.973 -0.656 1.00 1.56 H new ATOM 0 HB3 ASP A 3 -8.998 -5.562 -1.229 1.00 1.56 H new ATOM 37 N PHE A 4 -6.768 -1.943 -1.441 1.00 0.35 N ATOM 38 CA PHE A 4 -5.600 -1.190 -1.848 1.00 0.34 C ATOM 39 C PHE A 4 -4.351 -1.880 -1.331 1.00 0.40 C ATOM 40 O PHE A 4 -3.863 -1.584 -0.244 1.00 0.69 O ATOM 41 CB PHE A 4 -5.696 0.258 -1.361 1.00 0.43 C ATOM 42 CG PHE A 4 -6.868 0.990 -1.948 1.00 0.44 C ATOM 43 CD1 PHE A 4 -6.828 1.465 -3.250 1.00 0.69 C ATOM 44 CD2 PHE A 4 -8.018 1.189 -1.203 1.00 0.47 C ATOM 45 CE1 PHE A 4 -7.911 2.130 -3.792 1.00 0.75 C ATOM 46 CE2 PHE A 4 -9.103 1.852 -1.741 1.00 0.58 C ATOM 47 CZ PHE A 4 -9.051 2.322 -3.037 1.00 0.63 C ATOM 0 H PHE A 4 -7.036 -1.826 -0.464 1.00 0.35 H new ATOM 0 HA PHE A 4 -5.546 -1.157 -2.936 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.775 0.267 -0.274 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -4.777 0.785 -1.618 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -5.941 1.314 -3.847 1.00 0.69 H new ATOM 0 HD2 PHE A 4 -8.067 0.821 -0.189 1.00 0.47 H new ATOM 0 HE1 PHE A 4 -7.866 2.499 -4.806 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -9.992 2.003 -1.147 1.00 0.58 H new ATOM 0 HZ PHE A 4 -9.900 2.839 -3.460 1.00 0.63 H new ATOM 57 N CYS A 5 -3.863 -2.828 -2.108 1.00 0.23 N ATOM 58 CA CYS A 5 -2.782 -3.688 -1.667 1.00 0.22 C ATOM 59 C CYS A 5 -1.448 -3.220 -2.233 1.00 0.22 C ATOM 60 O CYS A 5 -1.366 -2.758 -3.373 1.00 0.25 O ATOM 61 CB CYS A 5 -3.058 -5.134 -2.080 1.00 0.25 C ATOM 62 SG CYS A 5 -2.040 -6.362 -1.226 1.00 1.61 S ATOM 0 H CYS A 5 -4.200 -3.022 -3.051 1.00 0.23 H new ATOM 0 HA CYS A 5 -2.725 -3.636 -0.580 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -4.108 -5.358 -1.894 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -2.897 -5.230 -3.154 1.00 0.25 H new ATOM 0 HG CYS A 5 -2.353 -7.552 -1.645 1.00 1.61 H new ATOM 68 N CYS A 6 -0.413 -3.330 -1.414 1.00 0.22 N ATOM 69 CA CYS A 6 0.932 -2.910 -1.785 1.00 0.24 C ATOM 70 C CYS A 6 1.566 -3.884 -2.782 1.00 0.30 C ATOM 71 O CYS A 6 1.636 -5.086 -2.527 1.00 0.36 O ATOM 72 CB CYS A 6 1.789 -2.811 -0.520 1.00 0.26 C ATOM 73 SG CYS A 6 3.510 -2.358 -0.820 1.00 0.37 S ATOM 0 H CYS A 6 -0.481 -3.714 -0.471 1.00 0.22 H new ATOM 0 HA CYS A 6 0.875 -1.936 -2.272 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.344 -2.075 0.149 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.763 -3.770 -0.002 1.00 0.26 H new ATOM 78 N PRO A 7 2.047 -3.376 -3.931 1.00 0.39 N ATOM 79 CA PRO A 7 2.727 -4.192 -4.948 1.00 0.51 C ATOM 80 C PRO A 7 4.184 -4.491 -4.574 1.00 0.62 C ATOM 81 O PRO A 7 5.083 -4.444 -5.415 1.00 0.89 O ATOM 82 CB PRO A 7 2.663 -3.305 -6.192 1.00 0.60 C ATOM 83 CG PRO A 7 2.666 -1.912 -5.663 1.00 0.61 C ATOM 84 CD PRO A 7 1.945 -1.959 -4.342 1.00 0.48 C ATOM 0 HA PRO A 7 2.263 -5.170 -5.075 1.00 0.51 H new ATOM 0 HB2 PRO A 7 3.515 -3.481 -6.848 1.00 0.60 H new ATOM 0 HB3 PRO A 7 1.764 -3.505 -6.775 1.00 0.60 H new ATOM 0 HG2 PRO A 7 3.685 -1.546 -5.537 1.00 0.61 H new ATOM 0 HG3 PRO A 7 2.167 -1.233 -6.354 1.00 0.61 H new ATOM 0 HD2 PRO A 7 2.408 -1.297 -3.611 1.00 0.48 H new ATOM 0 HD3 PRO A 7 0.906 -1.646 -4.443 1.00 0.48 H new ATOM 92 N LYS A 8 4.400 -4.817 -3.306 1.00 0.50 N ATOM 93 CA LYS A 8 5.737 -5.076 -2.774 1.00 0.67 C ATOM 94 C LYS A 8 5.665 -6.105 -1.657 1.00 0.67 C ATOM 95 O LYS A 8 6.518 -6.980 -1.534 1.00 1.05 O ATOM 96 CB LYS A 8 6.352 -3.789 -2.220 1.00 0.81 C ATOM 97 CG LYS A 8 6.920 -2.855 -3.274 1.00 1.10 C ATOM 98 CD LYS A 8 8.242 -3.377 -3.816 1.00 1.30 C ATOM 99 CE LYS A 8 8.872 -2.396 -4.793 1.00 1.84 C ATOM 100 NZ LYS A 8 10.249 -2.805 -5.179 1.00 2.32 N ATOM 0 H LYS A 8 3.655 -4.910 -2.615 1.00 0.50 H new ATOM 0 HA LYS A 8 6.358 -5.454 -3.586 1.00 0.67 H new ATOM 0 HB2 LYS A 8 5.591 -3.254 -1.651 1.00 0.81 H new ATOM 0 HB3 LYS A 8 7.146 -4.053 -1.521 1.00 0.81 H new ATOM 0 HG2 LYS A 8 6.206 -2.747 -4.091 1.00 1.10 H new ATOM 0 HG3 LYS A 8 7.066 -1.864 -2.845 1.00 1.10 H new ATOM 0 HD2 LYS A 8 8.928 -3.560 -2.989 1.00 1.30 H new ATOM 0 HD3 LYS A 8 8.080 -4.333 -4.313 1.00 1.30 H new ATOM 0 HE2 LYS A 8 8.251 -2.324 -5.686 1.00 1.84 H new ATOM 0 HE3 LYS A 8 8.901 -1.404 -4.343 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 10.611 -2.159 -5.909 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 10.869 -2.768 -4.345 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 10.231 -3.775 -5.554 1.00 2.32 H new ATOM 114 N CYS A 9 4.630 -5.979 -0.849 1.00 0.48 N ATOM 115 CA CYS A 9 4.428 -6.844 0.300 1.00 0.43 C ATOM 116 C CYS A 9 2.935 -6.996 0.528 1.00 0.32 C ATOM 117 O CYS A 9 2.150 -6.231 -0.034 1.00 0.34 O ATOM 118 CB CYS A 9 5.078 -6.233 1.543 1.00 0.54 C ATOM 119 SG CYS A 9 4.422 -4.593 1.971 1.00 0.50 S ATOM 0 H CYS A 9 3.904 -5.273 -0.970 1.00 0.48 H new ATOM 0 HA CYS A 9 4.884 -7.816 0.114 1.00 0.43 H new ATOM 0 HB2 CYS A 9 4.932 -6.906 2.388 1.00 0.54 H new ATOM 0 HB3 CYS A 9 6.153 -6.155 1.380 1.00 0.54 H new ATOM 124 N GLN A 10 2.533 -7.943 1.358 1.00 0.40 N ATOM 125 CA GLN A 10 1.122 -8.105 1.654 1.00 0.47 C ATOM 126 C GLN A 10 0.679 -7.065 2.668 1.00 0.45 C ATOM 127 O GLN A 10 0.777 -7.266 3.879 1.00 0.71 O ATOM 128 CB GLN A 10 0.808 -9.518 2.146 1.00 0.70 C ATOM 129 CG GLN A 10 0.930 -10.578 1.060 1.00 1.44 C ATOM 130 CD GLN A 10 0.163 -10.216 -0.201 1.00 2.30 C ATOM 131 OE1 GLN A 10 -1.027 -10.507 -0.326 1.00 2.94 O ATOM 132 NE2 GLN A 10 0.848 -9.607 -1.157 1.00 3.01 N ATOM 0 H GLN A 10 3.152 -8.601 1.831 1.00 0.40 H new ATOM 0 HA GLN A 10 0.563 -7.955 0.730 1.00 0.47 H new ATOM 0 HB2 GLN A 10 1.483 -9.768 2.965 1.00 0.70 H new ATOM 0 HB3 GLN A 10 -0.204 -9.537 2.550 1.00 0.70 H new ATOM 0 HG2 GLN A 10 1.982 -10.719 0.813 1.00 1.44 H new ATOM 0 HG3 GLN A 10 0.562 -11.530 1.444 1.00 1.44 H new ATOM 0 HE21 GLN A 10 1.833 -9.383 -1.015 1.00 3.01 H new ATOM 0 HE22 GLN A 10 0.391 -9.362 -2.035 1.00 3.01 H new ATOM 141 N TYR A 11 0.247 -5.930 2.147 1.00 0.25 N ATOM 142 CA TYR A 11 -0.256 -4.837 2.956 1.00 0.23 C ATOM 143 C TYR A 11 -1.519 -4.299 2.316 1.00 0.25 C ATOM 144 O TYR A 11 -1.471 -3.684 1.250 1.00 0.34 O ATOM 145 CB TYR A 11 0.796 -3.728 3.073 1.00 0.23 C ATOM 146 CG TYR A 11 0.349 -2.545 3.905 1.00 0.22 C ATOM 147 CD1 TYR A 11 0.472 -2.564 5.287 1.00 0.31 C ATOM 148 CD2 TYR A 11 -0.193 -1.412 3.309 1.00 0.18 C ATOM 149 CE1 TYR A 11 0.069 -1.488 6.052 1.00 0.34 C ATOM 150 CE2 TYR A 11 -0.598 -0.333 4.070 1.00 0.20 C ATOM 151 CZ TYR A 11 -0.465 -0.377 5.441 1.00 0.26 C ATOM 152 OH TYR A 11 -0.864 0.696 6.200 1.00 0.31 O ATOM 0 H TYR A 11 0.236 -5.741 1.145 1.00 0.25 H new ATOM 0 HA TYR A 11 -0.477 -5.198 3.960 1.00 0.23 H new ATOM 0 HB2 TYR A 11 1.703 -4.145 3.510 1.00 0.23 H new ATOM 0 HB3 TYR A 11 1.055 -3.380 2.073 1.00 0.23 H new ATOM 0 HD1 TYR A 11 0.890 -3.434 5.772 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.299 -1.375 2.235 1.00 0.18 H new ATOM 0 HE1 TYR A 11 0.173 -1.518 7.127 1.00 0.34 H new ATOM 0 HE2 TYR A 11 -1.017 0.541 3.593 1.00 0.20 H new ATOM 0 HH TYR A 11 -1.217 1.398 5.614 1.00 0.31 H new ATOM 162 N GLN A 12 -2.641 -4.562 2.952 1.00 0.34 N ATOM 163 CA GLN A 12 -3.935 -4.182 2.412 1.00 0.43 C ATOM 164 C GLN A 12 -4.433 -2.905 3.069 1.00 0.37 C ATOM 165 O GLN A 12 -4.945 -2.924 4.189 1.00 0.70 O ATOM 166 CB GLN A 12 -4.925 -5.324 2.623 1.00 0.70 C ATOM 167 CG GLN A 12 -4.484 -6.609 1.945 1.00 1.09 C ATOM 168 CD GLN A 12 -5.188 -7.832 2.485 1.00 1.61 C ATOM 169 OE1 GLN A 12 -6.242 -8.228 1.990 1.00 2.41 O ATOM 170 NE2 GLN A 12 -4.606 -8.439 3.505 1.00 2.14 N ATOM 0 H GLN A 12 -2.685 -5.041 3.851 1.00 0.34 H new ATOM 0 HA GLN A 12 -3.838 -3.989 1.344 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -5.045 -5.504 3.691 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -5.901 -5.030 2.237 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -4.672 -6.531 0.874 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -3.408 -6.730 2.072 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -3.732 -8.075 3.884 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -5.031 -9.271 3.913 1.00 2.14 H new ATOM 179 N ALA A 13 -4.246 -1.796 2.374 1.00 0.18 N ATOM 180 CA ALA A 13 -4.689 -0.502 2.856 1.00 0.17 C ATOM 181 C ALA A 13 -6.169 -0.302 2.551 1.00 0.19 C ATOM 182 O ALA A 13 -6.652 -0.689 1.480 1.00 0.27 O ATOM 183 CB ALA A 13 -3.859 0.611 2.231 1.00 0.30 C ATOM 0 H ALA A 13 -3.785 -1.768 1.464 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.551 -0.467 3.937 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -4.204 1.575 2.603 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.810 0.475 2.495 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -3.967 0.581 1.147 1.00 0.30 H new ATOM 189 N PRO A 14 -6.911 0.277 3.502 1.00 0.18 N ATOM 190 CA PRO A 14 -8.335 0.554 3.332 1.00 0.22 C ATOM 191 C PRO A 14 -8.581 1.712 2.370 1.00 0.17 C ATOM 192 O PRO A 14 -9.491 1.662 1.540 1.00 0.23 O ATOM 193 CB PRO A 14 -8.810 0.927 4.745 1.00 0.33 C ATOM 194 CG PRO A 14 -7.680 0.595 5.663 1.00 0.62 C ATOM 195 CD PRO A 14 -6.435 0.681 4.833 1.00 0.24 C ATOM 0 HA PRO A 14 -8.865 -0.298 2.907 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -9.062 1.986 4.805 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -9.707 0.370 5.014 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -7.640 1.292 6.500 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -7.800 -0.403 6.084 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -6.020 1.689 4.827 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -5.654 0.017 5.203 1.00 0.24 H new ATOM 203 N ASP A 15 -7.775 2.760 2.500 1.00 0.16 N ATOM 204 CA ASP A 15 -7.914 3.949 1.666 1.00 0.20 C ATOM 205 C ASP A 15 -6.790 4.038 0.628 1.00 0.16 C ATOM 206 O ASP A 15 -5.693 3.525 0.846 1.00 0.16 O ATOM 207 CB ASP A 15 -7.932 5.196 2.546 1.00 0.33 C ATOM 208 CG ASP A 15 -7.984 6.475 1.740 1.00 1.02 C ATOM 209 OD1 ASP A 15 -9.021 6.731 1.105 1.00 1.15 O ATOM 210 OD2 ASP A 15 -6.988 7.230 1.735 1.00 1.98 O ATOM 0 H ASP A 15 -7.015 2.810 3.178 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.856 3.880 1.123 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -8.795 5.155 3.211 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -7.043 5.204 3.177 1.00 0.33 H new ATOM 215 N MET A 16 -7.074 4.701 -0.492 1.00 0.21 N ATOM 216 CA MET A 16 -6.118 4.817 -1.594 1.00 0.24 C ATOM 217 C MET A 16 -4.929 5.706 -1.228 1.00 0.18 C ATOM 218 O MET A 16 -3.787 5.402 -1.579 1.00 0.24 O ATOM 219 CB MET A 16 -6.814 5.377 -2.838 1.00 0.36 C ATOM 220 CG MET A 16 -5.913 5.444 -4.060 1.00 0.43 C ATOM 221 SD MET A 16 -6.701 6.252 -5.466 1.00 1.27 S ATOM 222 CE MET A 16 -8.106 5.176 -5.748 1.00 1.96 C ATOM 0 H MET A 16 -7.964 5.169 -0.661 1.00 0.21 H new ATOM 0 HA MET A 16 -5.738 3.817 -1.802 1.00 0.24 H new ATOM 0 HB2 MET A 16 -7.681 4.758 -3.069 1.00 0.36 H new ATOM 0 HB3 MET A 16 -7.187 6.377 -2.616 1.00 0.36 H new ATOM 0 HG2 MET A 16 -5.000 5.981 -3.803 1.00 0.43 H new ATOM 0 HG3 MET A 16 -5.619 4.434 -4.345 1.00 0.43 H new ATOM 0 HE1 MET A 16 -8.658 5.520 -6.623 1.00 1.96 H new ATOM 0 HE2 MET A 16 -7.756 4.158 -5.917 1.00 1.96 H new ATOM 0 HE3 MET A 16 -8.760 5.195 -4.876 1.00 1.96 H new ATOM 232 N ASP A 17 -5.200 6.799 -0.527 1.00 0.19 N ATOM 233 CA ASP A 17 -4.154 7.747 -0.150 1.00 0.29 C ATOM 234 C ASP A 17 -3.139 7.059 0.737 1.00 0.21 C ATOM 235 O ASP A 17 -1.935 7.091 0.479 1.00 0.19 O ATOM 236 CB ASP A 17 -4.751 8.923 0.612 1.00 0.49 C ATOM 237 CG ASP A 17 -3.769 10.060 0.805 1.00 1.32 C ATOM 238 OD1 ASP A 17 -3.562 10.837 -0.151 1.00 1.42 O ATOM 239 OD2 ASP A 17 -3.180 10.169 1.899 1.00 2.25 O ATOM 0 H ASP A 17 -6.135 7.053 -0.207 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.674 8.111 -1.059 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.625 9.292 0.075 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -5.098 8.580 1.587 1.00 0.49 H new ATOM 244 N THR A 18 -3.660 6.431 1.779 1.00 0.20 N ATOM 245 CA THR A 18 -2.846 5.675 2.720 1.00 0.21 C ATOM 246 C THR A 18 -1.961 4.661 1.989 1.00 0.15 C ATOM 247 O THR A 18 -0.782 4.506 2.317 1.00 0.17 O ATOM 248 CB THR A 18 -3.732 4.937 3.736 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.742 5.825 4.239 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.902 4.405 4.893 1.00 0.40 C ATOM 0 H THR A 18 -4.656 6.430 1.997 1.00 0.20 H new ATOM 0 HA THR A 18 -2.210 6.386 3.248 1.00 0.21 H new ATOM 0 HB THR A 18 -4.203 4.095 3.229 1.00 0.30 H new ATOM 0 HG1 THR A 18 -5.304 5.348 4.885 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.551 3.887 5.599 1.00 0.40 H new ATOM 0 HG22 THR A 18 -2.152 3.711 4.514 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.407 5.235 5.398 1.00 0.40 H new ATOM 258 N LEU A 19 -2.535 3.991 0.988 1.00 0.13 N ATOM 259 CA LEU A 19 -1.787 3.038 0.177 1.00 0.17 C ATOM 260 C LEU A 19 -0.576 3.706 -0.455 1.00 0.15 C ATOM 261 O LEU A 19 0.550 3.265 -0.249 1.00 0.19 O ATOM 262 CB LEU A 19 -2.665 2.433 -0.927 1.00 0.24 C ATOM 263 CG LEU A 19 -1.908 1.550 -1.928 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.389 0.290 -1.252 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.789 1.202 -3.119 1.00 0.41 C ATOM 0 H LEU A 19 -3.515 4.093 0.722 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.456 2.238 0.839 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.454 1.841 -0.463 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -3.152 3.242 -1.471 1.00 0.24 H new ATOM 0 HG LEU A 19 -1.051 2.114 -2.296 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -0.856 -0.321 -1.981 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -0.712 0.564 -0.443 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -2.227 -0.277 -0.847 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -2.230 0.576 -3.814 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.671 0.663 -2.774 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -3.098 2.118 -3.623 1.00 0.41 H new ATOM 277 N GLN A 20 -0.809 4.780 -1.202 1.00 0.14 N ATOM 278 CA GLN A 20 0.260 5.451 -1.932 1.00 0.19 C ATOM 279 C GLN A 20 1.350 5.937 -0.983 1.00 0.14 C ATOM 280 O GLN A 20 2.535 5.848 -1.297 1.00 0.16 O ATOM 281 CB GLN A 20 -0.297 6.617 -2.752 1.00 0.30 C ATOM 282 CG GLN A 20 0.720 7.246 -3.696 1.00 1.22 C ATOM 283 CD GLN A 20 1.323 6.238 -4.660 1.00 1.62 C ATOM 284 OE1 GLN A 20 2.356 5.630 -4.377 1.00 2.27 O ATOM 285 NE2 GLN A 20 0.678 6.047 -5.799 1.00 2.07 N ATOM 0 H GLN A 20 -1.729 5.204 -1.318 1.00 0.14 H new ATOM 0 HA GLN A 20 0.705 4.728 -2.616 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -1.150 6.266 -3.333 1.00 0.30 H new ATOM 0 HB3 GLN A 20 -0.669 7.383 -2.071 1.00 0.30 H new ATOM 0 HG2 GLN A 20 0.239 8.043 -4.263 1.00 1.22 H new ATOM 0 HG3 GLN A 20 1.517 7.706 -3.112 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -0.175 6.571 -5.996 1.00 2.07 H new ATOM 0 HE22 GLN A 20 1.033 5.376 -6.480 1.00 2.07 H new ATOM 294 N ILE A 21 0.946 6.433 0.183 1.00 0.12 N ATOM 295 CA ILE A 21 1.904 6.858 1.200 1.00 0.14 C ATOM 296 C ILE A 21 2.830 5.698 1.565 1.00 0.09 C ATOM 297 O ILE A 21 4.058 5.838 1.569 1.00 0.12 O ATOM 298 CB ILE A 21 1.191 7.372 2.471 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.276 8.548 2.125 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.206 7.786 3.525 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.538 9.051 3.299 1.00 0.36 C ATOM 0 H ILE A 21 -0.032 6.550 0.447 1.00 0.12 H new ATOM 0 HA ILE A 21 2.489 7.678 0.783 1.00 0.14 H new ATOM 0 HB ILE A 21 0.585 6.563 2.877 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.882 9.367 1.737 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.402 8.247 1.326 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.684 8.145 4.412 1.00 0.27 H new ATOM 0 HG22 ILE A 21 2.825 6.929 3.790 1.00 0.27 H new ATOM 0 HG23 ILE A 21 2.838 8.581 3.129 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -1.163 9.885 2.978 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -1.171 8.247 3.674 1.00 0.36 H new ATOM 0 HD13 ILE A 21 0.133 9.384 4.091 1.00 0.36 H new ATOM 313 N HIS A 22 2.227 4.544 1.833 1.00 0.09 N ATOM 314 CA HIS A 22 2.975 3.339 2.154 1.00 0.10 C ATOM 315 C HIS A 22 3.799 2.868 0.956 1.00 0.11 C ATOM 316 O HIS A 22 4.930 2.435 1.115 1.00 0.19 O ATOM 317 CB HIS A 22 2.021 2.222 2.612 1.00 0.16 C ATOM 318 CG HIS A 22 2.683 0.881 2.757 1.00 0.19 C ATOM 319 ND1 HIS A 22 3.231 0.401 3.930 1.00 0.26 N ATOM 320 CD2 HIS A 22 2.886 -0.086 1.828 1.00 0.21 C ATOM 321 CE1 HIS A 22 3.737 -0.815 3.680 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.551 -1.156 2.417 1.00 0.28 N ATOM 0 H HIS A 22 1.215 4.421 1.833 1.00 0.09 H new ATOM 0 HA HIS A 22 3.660 3.576 2.968 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.579 2.504 3.568 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.204 2.138 1.895 1.00 0.16 H new ATOM 0 HD1 HIS A 22 3.248 0.886 4.827 1.00 0.26 H new ATOM 0 HD2 HIS A 22 2.580 -0.033 0.794 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.231 -1.434 4.414 1.00 0.30 H new ATOM 330 N VAL A 23 3.234 2.941 -0.240 1.00 0.11 N ATOM 331 CA VAL A 23 3.936 2.476 -1.431 1.00 0.15 C ATOM 332 C VAL A 23 5.184 3.322 -1.692 1.00 0.15 C ATOM 333 O VAL A 23 6.213 2.803 -2.128 1.00 0.21 O ATOM 334 CB VAL A 23 3.024 2.480 -2.682 1.00 0.19 C ATOM 335 CG1 VAL A 23 3.778 1.995 -3.911 1.00 0.24 C ATOM 336 CG2 VAL A 23 1.800 1.609 -2.451 1.00 0.23 C ATOM 0 H VAL A 23 2.300 3.314 -0.413 1.00 0.11 H new ATOM 0 HA VAL A 23 4.236 1.446 -1.240 1.00 0.15 H new ATOM 0 HB VAL A 23 2.703 3.507 -2.857 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.113 2.008 -4.775 1.00 0.24 H new ATOM 0 HG12 VAL A 23 4.629 2.650 -4.098 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.133 0.978 -3.742 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.170 1.623 -3.340 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.115 0.586 -2.246 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.236 1.992 -1.601 1.00 0.23 H new ATOM 346 N MET A 24 5.100 4.617 -1.393 1.00 0.13 N ATOM 347 CA MET A 24 6.235 5.519 -1.571 1.00 0.18 C ATOM 348 C MET A 24 7.342 5.204 -0.570 1.00 0.15 C ATOM 349 O MET A 24 8.526 5.275 -0.900 1.00 0.27 O ATOM 350 CB MET A 24 5.805 6.986 -1.443 1.00 0.28 C ATOM 351 CG MET A 24 4.898 7.449 -2.574 1.00 0.40 C ATOM 352 SD MET A 24 4.463 9.195 -2.464 1.00 1.24 S ATOM 353 CE MET A 24 3.614 9.234 -0.887 1.00 2.10 C ATOM 0 H MET A 24 4.259 5.064 -1.027 1.00 0.13 H new ATOM 0 HA MET A 24 6.623 5.364 -2.578 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.289 7.124 -0.493 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.694 7.617 -1.418 1.00 0.28 H new ATOM 0 HG2 MET A 24 5.393 7.264 -3.527 1.00 0.40 H new ATOM 0 HG3 MET A 24 3.986 6.853 -2.567 1.00 0.40 H new ATOM 0 HE1 MET A 24 3.283 10.251 -0.677 1.00 2.10 H new ATOM 0 HE2 MET A 24 2.750 8.571 -0.923 1.00 2.10 H new ATOM 0 HE3 MET A 24 4.292 8.904 -0.100 1.00 2.10 H new ATOM 363 N GLU A 25 6.960 4.846 0.651 1.00 0.14 N ATOM 364 CA GLU A 25 7.943 4.464 1.662 1.00 0.22 C ATOM 365 C GLU A 25 8.372 3.010 1.473 1.00 0.19 C ATOM 366 O GLU A 25 9.374 2.564 2.032 1.00 0.39 O ATOM 367 CB GLU A 25 7.393 4.678 3.077 1.00 0.42 C ATOM 368 CG GLU A 25 6.099 3.946 3.367 1.00 1.15 C ATOM 369 CD GLU A 25 5.706 4.020 4.827 1.00 1.77 C ATOM 370 OE1 GLU A 25 5.129 5.047 5.238 1.00 2.18 O ATOM 371 OE2 GLU A 25 5.958 3.049 5.570 1.00 2.49 O ATOM 0 H GLU A 25 5.990 4.812 0.964 1.00 0.14 H new ATOM 0 HA GLU A 25 8.816 5.104 1.537 1.00 0.22 H new ATOM 0 HB2 GLU A 25 8.146 4.358 3.798 1.00 0.42 H new ATOM 0 HB3 GLU A 25 7.235 5.745 3.234 1.00 0.42 H new ATOM 0 HG2 GLU A 25 5.301 4.370 2.757 1.00 1.15 H new ATOM 0 HG3 GLU A 25 6.203 2.901 3.075 1.00 1.15 H new ATOM 378 N CYS A 26 7.616 2.283 0.663 1.00 0.18 N ATOM 379 CA CYS A 26 7.869 0.869 0.427 1.00 0.22 C ATOM 380 C CYS A 26 8.488 0.658 -0.949 1.00 0.46 C ATOM 381 O CYS A 26 8.254 -0.361 -1.597 1.00 0.82 O ATOM 382 CB CYS A 26 6.564 0.080 0.529 1.00 0.37 C ATOM 383 SG CYS A 26 6.777 -1.725 0.648 1.00 0.49 S ATOM 0 H CYS A 26 6.814 2.654 0.153 1.00 0.18 H new ATOM 0 HA CYS A 26 8.567 0.513 1.185 1.00 0.22 H new ATOM 0 HB2 CYS A 26 6.013 0.426 1.403 1.00 0.37 H new ATOM 0 HB3 CYS A 26 5.950 0.304 -0.344 1.00 0.37 H new ATOM 388 N ILE A 27 9.259 1.635 -1.402 1.00 1.22 N ATOM 389 CA ILE A 27 9.988 1.505 -2.655 1.00 1.69 C ATOM 390 C ILE A 27 11.016 0.377 -2.553 1.00 2.03 C ATOM 391 O ILE A 27 10.831 -0.684 -3.139 1.00 2.64 O ATOM 392 CB ILE A 27 10.671 2.831 -3.067 1.00 2.37 C ATOM 393 CG1 ILE A 27 11.317 3.515 -1.855 1.00 3.14 C ATOM 394 CG2 ILE A 27 9.665 3.758 -3.731 1.00 2.79 C ATOM 395 CD1 ILE A 27 12.047 4.796 -2.192 1.00 4.05 C ATOM 0 H ILE A 27 9.396 2.525 -0.922 1.00 1.22 H new ATOM 0 HA ILE A 27 9.266 1.259 -3.434 1.00 1.69 H new ATOM 0 HB ILE A 27 11.460 2.601 -3.784 1.00 2.37 H new ATOM 0 HG12 ILE A 27 10.544 3.732 -1.118 1.00 3.14 H new ATOM 0 HG13 ILE A 27 12.017 2.821 -1.389 1.00 3.14 H new ATOM 0 HG21 ILE A 27 10.159 4.687 -4.016 1.00 2.79 H new ATOM 0 HG22 ILE A 27 9.258 3.276 -4.620 1.00 2.79 H new ATOM 0 HG23 ILE A 27 8.856 3.976 -3.034 1.00 2.79 H new ATOM 0 HD11 ILE A 27 12.476 5.220 -1.284 1.00 4.05 H new ATOM 0 HD12 ILE A 27 12.844 4.584 -2.905 1.00 4.05 H new ATOM 0 HD13 ILE A 27 11.348 5.509 -2.630 1.00 4.05 H new ATOM 407 N GLU A 28 12.083 0.618 -1.799 1.00 2.44 N ATOM 408 CA GLU A 28 13.080 -0.397 -1.475 1.00 3.27 C ATOM 409 C GLU A 28 13.799 0.024 -0.202 1.00 3.84 C ATOM 410 O GLU A 28 13.350 -0.364 0.894 1.00 4.37 O ATOM 411 CB GLU A 28 14.099 -0.582 -2.610 1.00 4.06 C ATOM 412 CG GLU A 28 13.600 -1.411 -3.786 1.00 4.65 C ATOM 413 CD GLU A 28 13.337 -2.860 -3.424 1.00 5.25 C ATOM 414 OE1 GLU A 28 14.308 -3.626 -3.252 1.00 5.58 O ATOM 415 OE2 GLU A 28 12.156 -3.240 -3.297 1.00 5.70 O ATOM 416 OXT GLU A 28 14.782 0.786 -0.300 1.00 4.23 O ATOM 0 H GLU A 28 12.282 1.532 -1.392 1.00 2.44 H new ATOM 0 HA GLU A 28 12.573 -1.352 -1.336 1.00 3.27 H new ATOM 0 HB2 GLU A 28 14.396 0.401 -2.976 1.00 4.06 H new ATOM 0 HB3 GLU A 28 14.993 -1.055 -2.203 1.00 4.06 H new ATOM 0 HG2 GLU A 28 12.683 -0.967 -4.172 1.00 4.65 H new ATOM 0 HG3 GLU A 28 14.336 -1.371 -4.589 1.00 4.65 H new TER 423 GLU A 28 HETATM 424 ZN ZN A 29 4.660 -2.427 1.178 1.00 0.35 ZN