USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 6 CYS SG : rot 157:sc= 0.739 USER MOD Set 1.2: A 9 CYS SG : rot -41:sc= 0.56 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.0263 K(o=1.3,f=0.35) USER MOD Set 1.4: A 26 CYS SG : rot 125:sc= 0.041 USER MOD Set 2.1: A 5 CYS SG : rot -20:sc= 0.956 USER MOD Set 2.2: A 12 GLN : amide:sc= 0.597 K(o=1.6,f=0.63) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.951 K(o=-0.95,f=-0.15) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl -163:sc= -0.0608 (180deg=-0.43) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.59! USER MOD Single : A 20 GLN : amide:sc=-0.00548 K(o=-0.0055,f=-0.67) USER MOD Single : A 24 MET CE :methyl -175:sc= -0.618 (180deg=-0.671) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 4 -7.044 -1.819 -1.281 1.00 0.35 N ATOM 38 CA PHE A 4 -5.782 -1.440 -1.899 1.00 0.34 C ATOM 39 C PHE A 4 -4.636 -2.243 -1.304 1.00 0.40 C ATOM 40 O PHE A 4 -4.264 -2.044 -0.150 1.00 0.69 O ATOM 41 CB PHE A 4 -5.523 0.053 -1.696 1.00 0.43 C ATOM 42 CG PHE A 4 -6.591 0.938 -2.265 1.00 0.44 C ATOM 43 CD1 PHE A 4 -6.537 1.348 -3.584 1.00 0.69 C ATOM 44 CD2 PHE A 4 -7.648 1.361 -1.479 1.00 0.47 C ATOM 45 CE1 PHE A 4 -7.518 2.165 -4.110 1.00 0.75 C ATOM 46 CE2 PHE A 4 -8.632 2.180 -1.997 1.00 0.58 C ATOM 47 CZ PHE A 4 -8.568 2.583 -3.316 1.00 0.63 C ATOM 0 HA PHE A 4 -5.845 -1.652 -2.966 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.429 0.254 -0.629 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -4.568 0.312 -2.154 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -5.718 1.026 -4.210 1.00 0.69 H new ATOM 0 HD2 PHE A 4 -7.704 1.047 -0.447 1.00 0.47 H new ATOM 0 HE1 PHE A 4 -7.464 2.477 -5.142 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -9.450 2.505 -1.371 1.00 0.58 H new ATOM 0 HZ PHE A 4 -9.336 3.223 -3.725 1.00 0.63 H new ATOM 57 N CYS A 5 -4.078 -3.146 -2.088 1.00 0.23 N ATOM 58 CA CYS A 5 -2.980 -3.974 -1.618 1.00 0.22 C ATOM 59 C CYS A 5 -1.657 -3.532 -2.243 1.00 0.22 C ATOM 60 O CYS A 5 -1.601 -3.176 -3.423 1.00 0.25 O ATOM 61 CB CYS A 5 -3.256 -5.443 -1.939 1.00 0.25 C ATOM 62 SG CYS A 5 -4.835 -6.049 -1.292 1.00 1.61 S ATOM 0 H CYS A 5 -4.365 -3.326 -3.050 1.00 0.23 H new ATOM 0 HA CYS A 5 -2.899 -3.857 -0.537 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -3.242 -5.578 -3.021 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -2.449 -6.052 -1.531 1.00 0.25 H new ATOM 0 HG CYS A 5 -5.242 -5.266 -0.337 1.00 1.61 H new ATOM 68 N CYS A 6 -0.598 -3.523 -1.440 1.00 0.22 N ATOM 69 CA CYS A 6 0.733 -3.196 -1.937 1.00 0.24 C ATOM 70 C CYS A 6 1.226 -4.305 -2.865 1.00 0.30 C ATOM 71 O CYS A 6 1.258 -5.468 -2.483 1.00 0.36 O ATOM 72 CB CYS A 6 1.708 -3.005 -0.767 1.00 0.26 C ATOM 73 SG CYS A 6 3.410 -2.628 -1.263 1.00 0.37 S ATOM 0 H CYS A 6 -0.636 -3.738 -0.444 1.00 0.22 H new ATOM 0 HA CYS A 6 0.682 -2.262 -2.497 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.341 -2.199 -0.132 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.711 -3.911 -0.161 1.00 0.26 H new ATOM 0 HG CYS A 6 4.019 -2.015 -0.292 1.00 0.37 H new ATOM 78 N PRO A 7 1.616 -3.959 -4.100 1.00 0.39 N ATOM 79 CA PRO A 7 2.048 -4.937 -5.100 1.00 0.51 C ATOM 80 C PRO A 7 3.512 -5.335 -4.928 1.00 0.62 C ATOM 81 O PRO A 7 4.109 -5.956 -5.806 1.00 0.89 O ATOM 82 CB PRO A 7 1.852 -4.200 -6.435 1.00 0.60 C ATOM 83 CG PRO A 7 1.351 -2.827 -6.093 1.00 0.61 C ATOM 84 CD PRO A 7 1.655 -2.601 -4.642 1.00 0.48 C ATOM 0 HA PRO A 7 1.485 -5.867 -5.024 1.00 0.51 H new ATOM 0 HB2 PRO A 7 2.789 -4.144 -6.989 1.00 0.60 H new ATOM 0 HB3 PRO A 7 1.138 -4.727 -7.068 1.00 0.60 H new ATOM 0 HG2 PRO A 7 1.838 -2.073 -6.711 1.00 0.61 H new ATOM 0 HG3 PRO A 7 0.280 -2.749 -6.280 1.00 0.61 H new ATOM 0 HD2 PRO A 7 2.629 -2.134 -4.499 1.00 0.48 H new ATOM 0 HD3 PRO A 7 0.918 -1.953 -4.168 1.00 0.48 H new ATOM 92 N LYS A 8 4.085 -4.973 -3.790 1.00 0.50 N ATOM 93 CA LYS A 8 5.501 -5.207 -3.543 1.00 0.67 C ATOM 94 C LYS A 8 5.697 -6.005 -2.258 1.00 0.67 C ATOM 95 O LYS A 8 6.735 -6.629 -2.049 1.00 1.05 O ATOM 96 CB LYS A 8 6.237 -3.867 -3.470 1.00 0.81 C ATOM 97 CG LYS A 8 5.826 -2.908 -4.580 1.00 1.10 C ATOM 98 CD LYS A 8 6.705 -1.672 -4.642 1.00 1.30 C ATOM 99 CE LYS A 8 6.173 -0.682 -5.665 1.00 1.84 C ATOM 100 NZ LYS A 8 7.195 0.320 -6.058 1.00 2.32 N ATOM 0 H LYS A 8 3.592 -4.516 -3.023 1.00 0.50 H new ATOM 0 HA LYS A 8 5.915 -5.792 -4.364 1.00 0.67 H new ATOM 0 HB2 LYS A 8 6.042 -3.402 -2.504 1.00 0.81 H new ATOM 0 HB3 LYS A 8 7.311 -4.044 -3.528 1.00 0.81 H new ATOM 0 HG2 LYS A 8 5.868 -3.427 -5.537 1.00 1.10 H new ATOM 0 HG3 LYS A 8 4.790 -2.605 -4.428 1.00 1.10 H new ATOM 0 HD2 LYS A 8 6.747 -1.200 -3.660 1.00 1.30 H new ATOM 0 HD3 LYS A 8 7.724 -1.958 -4.902 1.00 1.30 H new ATOM 0 HE2 LYS A 8 5.837 -1.222 -6.550 1.00 1.84 H new ATOM 0 HE3 LYS A 8 5.303 -0.170 -5.254 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 6.789 0.974 -6.757 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 7.498 0.854 -5.219 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 8.015 -0.166 -6.474 1.00 2.32 H new ATOM 114 N CYS A 9 4.683 -5.976 -1.404 1.00 0.48 N ATOM 115 CA CYS A 9 4.675 -6.751 -0.173 1.00 0.43 C ATOM 116 C CYS A 9 3.242 -6.873 0.309 1.00 0.32 C ATOM 117 O CYS A 9 2.391 -6.075 -0.087 1.00 0.34 O ATOM 118 CB CYS A 9 5.533 -6.092 0.911 1.00 0.54 C ATOM 119 SG CYS A 9 4.826 -4.560 1.587 1.00 0.50 S ATOM 0 H CYS A 9 3.843 -5.414 -1.546 1.00 0.48 H new ATOM 0 HA CYS A 9 5.098 -7.736 -0.373 1.00 0.43 H new ATOM 0 HB2 CYS A 9 5.680 -6.802 1.725 1.00 0.54 H new ATOM 0 HB3 CYS A 9 6.518 -5.874 0.497 1.00 0.54 H new ATOM 0 HG CYS A 9 4.320 -3.852 0.621 1.00 0.50 H new ATOM 124 N GLN A 10 2.969 -7.831 1.172 1.00 0.40 N ATOM 125 CA GLN A 10 1.609 -8.044 1.633 1.00 0.47 C ATOM 126 C GLN A 10 1.240 -7.009 2.681 1.00 0.45 C ATOM 127 O GLN A 10 1.571 -7.138 3.858 1.00 0.71 O ATOM 128 CB GLN A 10 1.430 -9.459 2.182 1.00 0.70 C ATOM 129 CG GLN A 10 1.751 -10.542 1.163 1.00 1.44 C ATOM 130 CD GLN A 10 0.933 -10.426 -0.113 1.00 2.30 C ATOM 131 OE1 GLN A 10 1.407 -10.769 -1.194 1.00 2.94 O ATOM 132 NE2 GLN A 10 -0.304 -9.960 0.000 1.00 3.01 N ATOM 0 H GLN A 10 3.661 -8.469 1.565 1.00 0.40 H new ATOM 0 HA GLN A 10 0.938 -7.931 0.782 1.00 0.47 H new ATOM 0 HB2 GLN A 10 2.072 -9.588 3.054 1.00 0.70 H new ATOM 0 HB3 GLN A 10 0.402 -9.582 2.522 1.00 0.70 H new ATOM 0 HG2 GLN A 10 2.811 -10.494 0.913 1.00 1.44 H new ATOM 0 HG3 GLN A 10 1.574 -11.519 1.613 1.00 1.44 H new ATOM 0 HE21 GLN A 10 -0.664 -9.685 0.914 1.00 3.01 H new ATOM 0 HE22 GLN A 10 -0.895 -9.877 -0.827 1.00 3.01 H new ATOM 141 N TYR A 11 0.597 -5.957 2.214 1.00 0.25 N ATOM 142 CA TYR A 11 0.136 -4.880 3.066 1.00 0.23 C ATOM 143 C TYR A 11 -1.226 -4.420 2.585 1.00 0.25 C ATOM 144 O TYR A 11 -1.423 -4.198 1.386 1.00 0.34 O ATOM 145 CB TYR A 11 1.129 -3.712 3.047 1.00 0.23 C ATOM 146 CG TYR A 11 0.665 -2.504 3.834 1.00 0.22 C ATOM 147 CD1 TYR A 11 0.935 -2.387 5.194 1.00 0.31 C ATOM 148 CD2 TYR A 11 -0.042 -1.480 3.216 1.00 0.18 C ATOM 149 CE1 TYR A 11 0.521 -1.283 5.910 1.00 0.34 C ATOM 150 CE2 TYR A 11 -0.460 -0.375 3.926 1.00 0.20 C ATOM 151 CZ TYR A 11 -0.197 -0.299 5.288 1.00 0.26 C ATOM 152 OH TYR A 11 -0.590 0.824 5.976 1.00 0.31 O ATOM 0 H TYR A 11 0.379 -5.825 1.226 1.00 0.25 H new ATOM 0 HA TYR A 11 0.061 -5.240 4.092 1.00 0.23 H new ATOM 0 HB2 TYR A 11 2.083 -4.052 3.449 1.00 0.23 H new ATOM 0 HB3 TYR A 11 1.307 -3.415 2.013 1.00 0.23 H new ATOM 0 HD1 TYR A 11 1.478 -3.174 5.697 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.268 -1.551 2.162 1.00 0.18 H new ATOM 0 HE1 TYR A 11 0.763 -1.196 6.959 1.00 0.34 H new ATOM 0 HE2 TYR A 11 -0.987 0.425 3.428 1.00 0.20 H new ATOM 0 HH TYR A 11 -1.090 1.417 5.377 1.00 0.31 H new ATOM 162 N GLN A 12 -2.154 -4.281 3.514 1.00 0.34 N ATOM 163 CA GLN A 12 -3.509 -3.890 3.181 1.00 0.43 C ATOM 164 C GLN A 12 -3.725 -2.417 3.494 1.00 0.37 C ATOM 165 O GLN A 12 -3.429 -1.962 4.597 1.00 0.70 O ATOM 166 CB GLN A 12 -4.511 -4.735 3.967 1.00 0.70 C ATOM 167 CG GLN A 12 -5.935 -4.592 3.467 1.00 1.09 C ATOM 168 CD GLN A 12 -6.081 -5.074 2.045 1.00 1.61 C ATOM 169 OE1 GLN A 12 -5.908 -4.312 1.098 1.00 2.41 O ATOM 170 NE2 GLN A 12 -6.390 -6.349 1.887 1.00 2.14 N ATOM 0 H GLN A 12 -1.992 -4.434 4.509 1.00 0.34 H new ATOM 0 HA GLN A 12 -3.663 -4.053 2.114 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -4.216 -5.783 3.910 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -4.472 -4.449 5.018 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -6.606 -5.158 4.113 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -6.239 -3.547 3.530 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -6.525 -6.946 2.703 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -6.494 -6.736 0.949 1.00 2.14 H new ATOM 179 N ALA A 13 -4.229 -1.677 2.522 1.00 0.18 N ATOM 180 CA ALA A 13 -4.551 -0.274 2.720 1.00 0.17 C ATOM 181 C ALA A 13 -6.014 -0.016 2.377 1.00 0.19 C ATOM 182 O ALA A 13 -6.435 -0.201 1.236 1.00 0.27 O ATOM 183 CB ALA A 13 -3.637 0.611 1.887 1.00 0.30 C ATOM 0 H ALA A 13 -4.425 -2.026 1.584 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.393 -0.026 3.770 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -3.896 1.657 2.050 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.601 0.443 2.181 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -3.758 0.368 0.831 1.00 0.30 H new ATOM 189 N PRO A 14 -6.816 0.397 3.367 1.00 0.18 N ATOM 190 CA PRO A 14 -8.243 0.651 3.163 1.00 0.22 C ATOM 191 C PRO A 14 -8.492 1.931 2.367 1.00 0.17 C ATOM 192 O PRO A 14 -9.489 2.051 1.654 1.00 0.23 O ATOM 193 CB PRO A 14 -8.790 0.779 4.586 1.00 0.33 C ATOM 194 CG PRO A 14 -7.627 1.210 5.415 1.00 0.62 C ATOM 195 CD PRO A 14 -6.396 0.639 4.761 1.00 0.24 C ATOM 0 HA PRO A 14 -8.723 -0.138 2.584 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -9.599 1.508 4.633 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -9.195 -0.169 4.939 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -7.569 2.297 5.466 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -7.725 0.848 6.438 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -5.558 1.334 4.811 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -6.076 -0.282 5.248 1.00 0.24 H new ATOM 203 N ASP A 15 -7.585 2.889 2.498 1.00 0.16 N ATOM 204 CA ASP A 15 -7.700 4.149 1.780 1.00 0.20 C ATOM 205 C ASP A 15 -6.706 4.219 0.638 1.00 0.16 C ATOM 206 O ASP A 15 -5.612 3.656 0.719 1.00 0.16 O ATOM 207 CB ASP A 15 -7.485 5.337 2.717 1.00 0.33 C ATOM 208 CG ASP A 15 -8.653 5.546 3.651 1.00 1.02 C ATOM 209 OD1 ASP A 15 -9.665 6.131 3.224 1.00 1.15 O ATOM 210 OD2 ASP A 15 -8.562 5.121 4.823 1.00 1.98 O ATOM 0 H ASP A 15 -6.761 2.817 3.095 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.710 4.198 1.373 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -6.579 5.177 3.301 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -7.328 6.240 2.126 1.00 0.33 H new ATOM 215 N MET A 16 -7.087 4.923 -0.420 1.00 0.21 N ATOM 216 CA MET A 16 -6.205 5.117 -1.562 1.00 0.24 C ATOM 217 C MET A 16 -5.009 5.964 -1.145 1.00 0.18 C ATOM 218 O MET A 16 -3.885 5.750 -1.603 1.00 0.24 O ATOM 219 CB MET A 16 -6.956 5.797 -2.707 1.00 0.36 C ATOM 220 CG MET A 16 -6.133 5.936 -3.976 1.00 0.43 C ATOM 221 SD MET A 16 -7.009 6.815 -5.286 1.00 1.27 S ATOM 222 CE MET A 16 -8.397 5.720 -5.582 1.00 1.96 C ATOM 0 H MET A 16 -8.000 5.369 -0.511 1.00 0.21 H new ATOM 0 HA MET A 16 -5.855 4.145 -1.909 1.00 0.24 H new ATOM 0 HB2 MET A 16 -7.857 5.226 -2.929 1.00 0.36 H new ATOM 0 HB3 MET A 16 -7.278 6.787 -2.382 1.00 0.36 H new ATOM 0 HG2 MET A 16 -5.207 6.464 -3.747 1.00 0.43 H new ATOM 0 HG3 MET A 16 -5.855 4.945 -4.333 1.00 0.43 H new ATOM 0 HE1 MET A 16 -8.851 5.960 -6.544 1.00 1.96 H new ATOM 0 HE2 MET A 16 -8.050 4.687 -5.592 1.00 1.96 H new ATOM 0 HE3 MET A 16 -9.136 5.847 -4.791 1.00 1.96 H new ATOM 232 N ASP A 17 -5.276 6.923 -0.263 1.00 0.19 N ATOM 233 CA ASP A 17 -4.238 7.771 0.314 1.00 0.29 C ATOM 234 C ASP A 17 -3.198 6.915 1.017 1.00 0.21 C ATOM 235 O ASP A 17 -2.003 7.011 0.736 1.00 0.19 O ATOM 236 CB ASP A 17 -4.845 8.755 1.319 1.00 0.49 C ATOM 237 CG ASP A 17 -5.872 9.681 0.702 1.00 1.32 C ATOM 238 OD1 ASP A 17 -6.895 9.183 0.188 1.00 2.25 O ATOM 239 OD2 ASP A 17 -5.658 10.912 0.717 1.00 1.42 O ATOM 0 H ASP A 17 -6.216 7.134 0.071 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.766 8.331 -0.493 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.311 8.195 2.130 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -4.047 9.351 1.761 1.00 0.49 H new ATOM 244 N THR A 18 -3.677 6.064 1.915 1.00 0.20 N ATOM 245 CA THR A 18 -2.828 5.181 2.699 1.00 0.21 C ATOM 246 C THR A 18 -1.917 4.341 1.808 1.00 0.15 C ATOM 247 O THR A 18 -0.723 4.208 2.082 1.00 0.17 O ATOM 248 CB THR A 18 -3.694 4.248 3.557 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.673 5.020 4.260 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.845 3.471 4.547 1.00 0.40 C ATOM 0 H THR A 18 -4.672 5.968 2.120 1.00 0.20 H new ATOM 0 HA THR A 18 -2.204 5.805 3.338 1.00 0.21 H new ATOM 0 HB THR A 18 -4.188 3.533 2.899 1.00 0.30 H new ATOM 0 HG1 THR A 18 -5.228 4.425 4.807 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.485 2.818 5.141 1.00 0.40 H new ATOM 0 HG22 THR A 18 -2.115 2.869 4.006 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.325 4.167 5.205 1.00 0.40 H new ATOM 258 N LEU A 19 -2.484 3.789 0.736 1.00 0.13 N ATOM 259 CA LEU A 19 -1.723 2.945 -0.178 1.00 0.17 C ATOM 260 C LEU A 19 -0.538 3.707 -0.749 1.00 0.15 C ATOM 261 O LEU A 19 0.595 3.249 -0.667 1.00 0.19 O ATOM 262 CB LEU A 19 -2.599 2.442 -1.326 1.00 0.24 C ATOM 263 CG LEU A 19 -1.883 1.512 -2.307 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.619 0.157 -1.664 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.683 1.365 -3.592 1.00 0.41 C ATOM 0 H LEU A 19 -3.464 3.912 0.482 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.363 2.088 0.392 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.458 1.917 -0.908 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -2.986 3.301 -1.875 1.00 0.24 H new ATOM 0 HG LEU A 19 -0.921 1.956 -2.563 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -1.109 -0.491 -2.377 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -0.993 0.289 -0.781 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -2.566 -0.298 -1.373 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -2.155 0.699 -4.275 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.664 0.948 -3.364 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -2.804 2.342 -4.059 1.00 0.41 H new ATOM 277 N GLN A 20 -0.809 4.882 -1.307 1.00 0.14 N ATOM 278 CA GLN A 20 0.225 5.676 -1.954 1.00 0.19 C ATOM 279 C GLN A 20 1.292 6.112 -0.955 1.00 0.14 C ATOM 280 O GLN A 20 2.482 6.119 -1.277 1.00 0.16 O ATOM 281 CB GLN A 20 -0.395 6.885 -2.653 1.00 0.30 C ATOM 282 CG GLN A 20 -1.296 6.501 -3.817 1.00 1.22 C ATOM 283 CD GLN A 20 -1.904 7.702 -4.510 1.00 1.62 C ATOM 284 OE1 GLN A 20 -1.323 8.786 -4.528 1.00 2.27 O ATOM 285 NE2 GLN A 20 -3.075 7.515 -5.093 1.00 2.07 N ATOM 0 H GLN A 20 -1.737 5.304 -1.323 1.00 0.14 H new ATOM 0 HA GLN A 20 0.712 5.054 -2.705 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.972 7.460 -1.929 1.00 0.30 H new ATOM 0 HB3 GLN A 20 0.401 7.536 -3.016 1.00 0.30 H new ATOM 0 HG2 GLN A 20 -0.721 5.923 -4.540 1.00 1.22 H new ATOM 0 HG3 GLN A 20 -2.095 5.854 -3.454 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -3.523 6.600 -5.055 1.00 2.07 H new ATOM 0 HE22 GLN A 20 -3.530 8.286 -5.581 1.00 2.07 H new ATOM 294 N ILE A 21 0.867 6.461 0.261 1.00 0.12 N ATOM 295 CA ILE A 21 1.809 6.791 1.326 1.00 0.14 C ATOM 296 C ILE A 21 2.734 5.607 1.571 1.00 0.09 C ATOM 297 O ILE A 21 3.957 5.749 1.589 1.00 0.12 O ATOM 298 CB ILE A 21 1.093 7.155 2.649 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.176 8.364 2.455 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.112 7.433 3.752 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.605 8.738 3.698 1.00 0.36 C ATOM 0 H ILE A 21 -0.115 6.521 0.529 1.00 0.12 H new ATOM 0 HA ILE A 21 2.377 7.663 1.001 1.00 0.14 H new ATOM 0 HB ILE A 21 0.481 6.304 2.948 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.776 9.218 2.142 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.524 8.153 1.646 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.590 7.687 4.674 1.00 0.27 H new ATOM 0 HG22 ILE A 21 2.724 6.546 3.914 1.00 0.27 H new ATOM 0 HG23 ILE A 21 2.751 8.265 3.456 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -1.233 9.603 3.486 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -1.232 7.899 4.000 1.00 0.36 H new ATOM 0 HD13 ILE A 21 0.088 8.981 4.504 1.00 0.36 H new ATOM 313 N HIS A 22 2.133 4.435 1.726 1.00 0.09 N ATOM 314 CA HIS A 22 2.885 3.218 1.971 1.00 0.10 C ATOM 315 C HIS A 22 3.775 2.866 0.787 1.00 0.11 C ATOM 316 O HIS A 22 4.921 2.505 0.978 1.00 0.19 O ATOM 317 CB HIS A 22 1.949 2.044 2.283 1.00 0.16 C ATOM 318 CG HIS A 22 2.666 0.728 2.355 1.00 0.19 C ATOM 319 ND1 HIS A 22 3.268 0.241 3.492 1.00 0.26 N ATOM 320 CD2 HIS A 22 2.905 -0.188 1.383 1.00 0.21 C ATOM 321 CE1 HIS A 22 3.842 -0.926 3.186 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.651 -1.231 1.914 1.00 0.28 N ATOM 0 H HIS A 22 1.122 4.304 1.686 1.00 0.09 H new ATOM 0 HA HIS A 22 3.520 3.403 2.838 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.445 2.230 3.232 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.176 1.989 1.517 1.00 0.16 H new ATOM 0 HD1 HIS A 22 3.275 0.691 4.407 1.00 0.26 H new ATOM 0 HD2 HIS A 22 2.568 -0.117 0.359 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.390 -1.539 3.886 1.00 0.30 H new ATOM 330 N VAL A 23 3.250 2.946 -0.429 1.00 0.11 N ATOM 331 CA VAL A 23 4.010 2.535 -1.604 1.00 0.15 C ATOM 332 C VAL A 23 5.284 3.367 -1.761 1.00 0.15 C ATOM 333 O VAL A 23 6.343 2.832 -2.094 1.00 0.21 O ATOM 334 CB VAL A 23 3.166 2.603 -2.898 1.00 0.19 C ATOM 335 CG1 VAL A 23 4.025 2.317 -4.119 1.00 0.24 C ATOM 336 CG2 VAL A 23 2.005 1.616 -2.836 1.00 0.23 C ATOM 0 H VAL A 23 2.310 3.288 -0.627 1.00 0.11 H new ATOM 0 HA VAL A 23 4.290 1.494 -1.444 1.00 0.15 H new ATOM 0 HB VAL A 23 2.764 3.613 -2.983 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.410 2.370 -5.017 1.00 0.24 H new ATOM 0 HG12 VAL A 23 4.825 3.055 -4.182 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.457 1.320 -4.034 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.424 1.680 -3.756 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.393 0.604 -2.722 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.367 1.858 -1.986 1.00 0.23 H new ATOM 346 N MET A 24 5.189 4.662 -1.492 1.00 0.13 N ATOM 347 CA MET A 24 6.352 5.542 -1.588 1.00 0.18 C ATOM 348 C MET A 24 7.329 5.278 -0.442 1.00 0.15 C ATOM 349 O MET A 24 8.543 5.398 -0.608 1.00 0.27 O ATOM 350 CB MET A 24 5.920 7.010 -1.609 1.00 0.28 C ATOM 351 CG MET A 24 5.115 7.382 -2.848 1.00 0.40 C ATOM 352 SD MET A 24 4.641 9.122 -2.891 1.00 1.24 S ATOM 353 CE MET A 24 3.609 9.227 -1.432 1.00 2.10 C ATOM 0 H MET A 24 4.327 5.127 -1.207 1.00 0.13 H new ATOM 0 HA MET A 24 6.865 5.326 -2.525 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.324 7.219 -0.720 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.806 7.643 -1.556 1.00 0.28 H new ATOM 0 HG2 MET A 24 5.701 7.150 -3.737 1.00 0.40 H new ATOM 0 HG3 MET A 24 4.217 6.766 -2.888 1.00 0.40 H new ATOM 0 HE1 MET A 24 3.167 10.221 -1.370 1.00 2.10 H new ATOM 0 HE2 MET A 24 2.817 8.481 -1.492 1.00 2.10 H new ATOM 0 HE3 MET A 24 4.214 9.043 -0.544 1.00 2.10 H new ATOM 363 N GLU A 25 6.790 4.899 0.711 1.00 0.14 N ATOM 364 CA GLU A 25 7.604 4.529 1.868 1.00 0.22 C ATOM 365 C GLU A 25 8.236 3.154 1.638 1.00 0.19 C ATOM 366 O GLU A 25 9.381 2.897 2.012 1.00 0.39 O ATOM 367 CB GLU A 25 6.726 4.506 3.121 1.00 0.42 C ATOM 368 CG GLU A 25 7.475 4.217 4.407 1.00 1.15 C ATOM 369 CD GLU A 25 6.552 4.166 5.603 1.00 1.77 C ATOM 370 OE1 GLU A 25 6.201 5.241 6.131 1.00 2.18 O ATOM 371 OE2 GLU A 25 6.188 3.053 6.034 1.00 2.49 O ATOM 0 H GLU A 25 5.785 4.839 0.872 1.00 0.14 H new ATOM 0 HA GLU A 25 8.400 5.261 2.004 1.00 0.22 H new ATOM 0 HB2 GLU A 25 6.225 5.469 3.216 1.00 0.42 H new ATOM 0 HB3 GLU A 25 5.948 3.753 2.991 1.00 0.42 H new ATOM 0 HG2 GLU A 25 8.000 3.267 4.314 1.00 1.15 H new ATOM 0 HG3 GLU A 25 8.232 4.985 4.566 1.00 1.15 H new ATOM 378 N CYS A 26 7.460 2.285 1.010 1.00 0.18 N ATOM 379 CA CYS A 26 7.876 0.932 0.667 1.00 0.22 C ATOM 380 C CYS A 26 8.944 0.979 -0.422 1.00 0.46 C ATOM 381 O CYS A 26 9.785 0.086 -0.528 1.00 0.82 O ATOM 382 CB CYS A 26 6.640 0.153 0.187 1.00 0.37 C ATOM 383 SG CYS A 26 6.843 -1.651 0.051 1.00 0.49 S ATOM 0 H CYS A 26 6.507 2.503 0.719 1.00 0.18 H new ATOM 0 HA CYS A 26 8.305 0.433 1.536 1.00 0.22 H new ATOM 0 HB2 CYS A 26 5.817 0.356 0.872 1.00 0.37 H new ATOM 0 HB3 CYS A 26 6.346 0.541 -0.788 1.00 0.37 H new ATOM 0 HG CYS A 26 5.921 -2.245 0.749 1.00 0.49 H new