USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=8 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 30:sc= -1.02! USER MOD Set 1.2: A 9 CYS SG : rot -37:sc= 0.528 USER MOD Set 1.3: A 22 HIS : no HD1:sc= 0.05 K(o=-0.24,f=-1.1) USER MOD Set 1.4: A 26 CYS SG : rot 172:sc= 0.205 USER MOD Set 2.1: A 20 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.49) USER MOD Set 2.2: A 24 MET CE :methyl -137:sc= 0 (180deg=-0.891) USER MOD Set 3.1: A 5 CYS SG : rot 180:sc= -0.107 USER MOD Set 3.2: A 12 GLN : amide:sc= 1.13 K(o=1,f=-1) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= -0.0413 (180deg=-0.286) USER MOD Single : A 10 GLN : amide:sc= -1.61! C(o=-1.6!,f=-6.7!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -178:sc= -1.85! USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 4 -7.048 -1.819 -0.669 1.00 0.35 N ATOM 38 CA PHE A 4 -6.057 -1.592 -1.704 1.00 0.34 C ATOM 39 C PHE A 4 -4.741 -2.244 -1.302 1.00 0.40 C ATOM 40 O PHE A 4 -4.173 -1.925 -0.261 1.00 0.69 O ATOM 41 CB PHE A 4 -5.867 -0.090 -1.927 1.00 0.43 C ATOM 42 CG PHE A 4 -7.136 0.631 -2.289 1.00 0.44 C ATOM 43 CD1 PHE A 4 -7.587 0.652 -3.599 1.00 0.69 C ATOM 44 CD2 PHE A 4 -7.877 1.289 -1.318 1.00 0.47 C ATOM 45 CE1 PHE A 4 -8.754 1.315 -3.933 1.00 0.75 C ATOM 46 CE2 PHE A 4 -9.043 1.952 -1.647 1.00 0.58 C ATOM 47 CZ PHE A 4 -9.482 1.966 -2.956 1.00 0.63 C ATOM 0 HA PHE A 4 -6.400 -2.038 -2.638 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.453 0.354 -1.022 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -5.134 0.061 -2.720 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -7.021 0.145 -4.367 1.00 0.69 H new ATOM 0 HD2 PHE A 4 -7.538 1.283 -0.293 1.00 0.47 H new ATOM 0 HE1 PHE A 4 -9.096 1.324 -4.957 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -9.611 2.459 -0.881 1.00 0.58 H new ATOM 0 HZ PHE A 4 -10.393 2.485 -3.216 1.00 0.63 H new ATOM 57 N CYS A 5 -4.269 -3.167 -2.120 1.00 0.23 N ATOM 58 CA CYS A 5 -3.104 -3.963 -1.769 1.00 0.22 C ATOM 59 C CYS A 5 -1.842 -3.438 -2.446 1.00 0.22 C ATOM 60 O CYS A 5 -1.869 -3.049 -3.613 1.00 0.25 O ATOM 61 CB CYS A 5 -3.349 -5.417 -2.160 1.00 0.25 C ATOM 62 SG CYS A 5 -4.901 -6.085 -1.520 1.00 1.61 S ATOM 0 H CYS A 5 -4.673 -3.385 -3.031 1.00 0.23 H new ATOM 0 HA CYS A 5 -2.950 -3.893 -0.692 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -3.349 -5.497 -3.247 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -2.523 -6.027 -1.795 1.00 0.25 H new ATOM 0 HG CYS A 5 -5.031 -7.321 -1.900 1.00 1.61 H new ATOM 68 N CYS A 6 -0.743 -3.415 -1.697 1.00 0.22 N ATOM 69 CA CYS A 6 0.550 -3.006 -2.232 1.00 0.24 C ATOM 70 C CYS A 6 1.061 -4.042 -3.224 1.00 0.30 C ATOM 71 O CYS A 6 1.293 -5.188 -2.860 1.00 0.36 O ATOM 72 CB CYS A 6 1.569 -2.825 -1.097 1.00 0.26 C ATOM 73 SG CYS A 6 3.249 -2.418 -1.653 1.00 0.37 S ATOM 0 H CYS A 6 -0.724 -3.677 -0.711 1.00 0.22 H new ATOM 0 HA CYS A 6 0.423 -2.053 -2.746 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.218 -2.035 -0.433 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.606 -3.742 -0.509 1.00 0.26 H new ATOM 0 HG CYS A 6 3.188 -1.755 -2.769 1.00 0.37 H new ATOM 78 N PRO A 7 1.260 -3.645 -4.488 1.00 0.39 N ATOM 79 CA PRO A 7 1.711 -4.553 -5.549 1.00 0.51 C ATOM 80 C PRO A 7 3.212 -4.832 -5.465 1.00 0.62 C ATOM 81 O PRO A 7 3.918 -4.850 -6.477 1.00 0.89 O ATOM 82 CB PRO A 7 1.375 -3.780 -6.822 1.00 0.60 C ATOM 83 CG PRO A 7 1.479 -2.346 -6.431 1.00 0.61 C ATOM 84 CD PRO A 7 1.066 -2.269 -4.986 1.00 0.48 C ATOM 0 HA PRO A 7 1.238 -5.534 -5.491 1.00 0.51 H new ATOM 0 HB2 PRO A 7 2.068 -4.022 -7.627 1.00 0.60 H new ATOM 0 HB3 PRO A 7 0.374 -4.022 -7.180 1.00 0.60 H new ATOM 0 HG2 PRO A 7 2.497 -1.980 -6.564 1.00 0.61 H new ATOM 0 HG3 PRO A 7 0.833 -1.726 -7.053 1.00 0.61 H new ATOM 0 HD2 PRO A 7 1.676 -1.554 -4.434 1.00 0.48 H new ATOM 0 HD3 PRO A 7 0.029 -1.949 -4.883 1.00 0.48 H new ATOM 92 N LYS A 8 3.680 -5.071 -4.251 1.00 0.50 N ATOM 93 CA LYS A 8 5.099 -5.264 -3.987 1.00 0.67 C ATOM 94 C LYS A 8 5.297 -6.217 -2.809 1.00 0.67 C ATOM 95 O LYS A 8 6.173 -7.081 -2.830 1.00 1.05 O ATOM 96 CB LYS A 8 5.752 -3.911 -3.680 1.00 0.81 C ATOM 97 CG LYS A 8 7.247 -3.986 -3.429 1.00 1.10 C ATOM 98 CD LYS A 8 8.031 -4.147 -4.720 1.00 1.30 C ATOM 99 CE LYS A 8 9.510 -4.385 -4.447 1.00 1.84 C ATOM 100 NZ LYS A 8 10.069 -3.410 -3.469 1.00 2.32 N ATOM 0 H LYS A 8 3.090 -5.137 -3.422 1.00 0.50 H new ATOM 0 HA LYS A 8 5.567 -5.701 -4.869 1.00 0.67 H new ATOM 0 HB2 LYS A 8 5.568 -3.234 -4.514 1.00 0.81 H new ATOM 0 HB3 LYS A 8 5.269 -3.477 -2.805 1.00 0.81 H new ATOM 0 HG2 LYS A 8 7.575 -3.082 -2.916 1.00 1.10 H new ATOM 0 HG3 LYS A 8 7.462 -4.824 -2.767 1.00 1.10 H new ATOM 0 HD2 LYS A 8 7.626 -4.982 -5.291 1.00 1.30 H new ATOM 0 HD3 LYS A 8 7.912 -3.254 -5.333 1.00 1.30 H new ATOM 0 HE2 LYS A 8 9.649 -5.397 -4.067 1.00 1.84 H new ATOM 0 HE3 LYS A 8 10.065 -4.317 -5.382 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 11.105 -3.500 -3.442 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 9.813 -2.444 -3.757 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 9.680 -3.604 -2.524 1.00 2.32 H new ATOM 114 N CYS A 9 4.468 -6.050 -1.787 1.00 0.48 N ATOM 115 CA CYS A 9 4.553 -6.854 -0.576 1.00 0.43 C ATOM 116 C CYS A 9 3.156 -7.055 0.000 1.00 0.32 C ATOM 117 O CYS A 9 2.188 -6.472 -0.496 1.00 0.34 O ATOM 118 CB CYS A 9 5.455 -6.168 0.456 1.00 0.54 C ATOM 119 SG CYS A 9 4.878 -4.518 0.960 1.00 0.50 S ATOM 0 H CYS A 9 3.721 -5.356 -1.774 1.00 0.48 H new ATOM 0 HA CYS A 9 4.985 -7.824 -0.821 1.00 0.43 H new ATOM 0 HB2 CYS A 9 5.527 -6.802 1.340 1.00 0.54 H new ATOM 0 HB3 CYS A 9 6.460 -6.080 0.044 1.00 0.54 H new ATOM 0 HG CYS A 9 4.358 -3.909 -0.064 1.00 0.50 H new ATOM 124 N GLN A 10 3.052 -7.857 1.049 1.00 0.40 N ATOM 125 CA GLN A 10 1.766 -8.119 1.673 1.00 0.47 C ATOM 126 C GLN A 10 1.375 -6.960 2.582 1.00 0.45 C ATOM 127 O GLN A 10 1.785 -6.887 3.742 1.00 0.71 O ATOM 128 CB GLN A 10 1.800 -9.436 2.456 1.00 0.70 C ATOM 129 CG GLN A 10 0.469 -9.819 3.095 1.00 1.44 C ATOM 130 CD GLN A 10 -0.639 -10.087 2.086 1.00 2.30 C ATOM 131 OE1 GLN A 10 -0.682 -9.502 1.003 1.00 2.94 O ATOM 132 NE2 GLN A 10 -1.545 -10.985 2.434 1.00 3.01 N ATOM 0 H GLN A 10 3.841 -8.336 1.484 1.00 0.40 H new ATOM 0 HA GLN A 10 1.014 -8.213 0.889 1.00 0.47 H new ATOM 0 HB2 GLN A 10 2.112 -10.236 1.785 1.00 0.70 H new ATOM 0 HB3 GLN A 10 2.557 -9.362 3.237 1.00 0.70 H new ATOM 0 HG2 GLN A 10 0.613 -10.709 3.708 1.00 1.44 H new ATOM 0 HG3 GLN A 10 0.153 -9.018 3.764 1.00 1.44 H new ATOM 0 HE21 GLN A 10 -1.480 -11.451 3.339 1.00 3.01 H new ATOM 0 HE22 GLN A 10 -2.309 -11.212 1.798 1.00 3.01 H new ATOM 141 N TYR A 11 0.614 -6.037 2.022 1.00 0.25 N ATOM 142 CA TYR A 11 0.104 -4.897 2.761 1.00 0.23 C ATOM 143 C TYR A 11 -1.185 -4.415 2.116 1.00 0.25 C ATOM 144 O TYR A 11 -1.230 -4.193 0.905 1.00 0.34 O ATOM 145 CB TYR A 11 1.130 -3.758 2.785 1.00 0.23 C ATOM 146 CG TYR A 11 0.713 -2.572 3.637 1.00 0.22 C ATOM 147 CD1 TYR A 11 -0.075 -1.549 3.114 1.00 0.18 C ATOM 148 CD2 TYR A 11 1.108 -2.474 4.967 1.00 0.31 C ATOM 149 CE1 TYR A 11 -0.456 -0.471 3.890 1.00 0.20 C ATOM 150 CE2 TYR A 11 0.732 -1.395 5.749 1.00 0.34 C ATOM 151 CZ TYR A 11 -0.051 -0.397 5.204 1.00 0.26 C ATOM 152 OH TYR A 11 -0.425 0.680 5.977 1.00 0.31 O ATOM 0 H TYR A 11 0.332 -6.057 1.042 1.00 0.25 H new ATOM 0 HA TYR A 11 -0.089 -5.204 3.789 1.00 0.23 H new ATOM 0 HB2 TYR A 11 2.079 -4.145 3.157 1.00 0.23 H new ATOM 0 HB3 TYR A 11 1.303 -3.417 1.764 1.00 0.23 H new ATOM 0 HD1 TYR A 11 -0.394 -1.599 2.083 1.00 0.18 H new ATOM 0 HD2 TYR A 11 1.719 -3.254 5.398 1.00 0.31 H new ATOM 0 HE1 TYR A 11 -1.069 0.311 3.467 1.00 0.20 H new ATOM 0 HE2 TYR A 11 1.049 -1.334 6.780 1.00 0.34 H new ATOM 0 HH TYR A 11 -0.058 0.578 6.880 1.00 0.31 H new ATOM 162 N GLN A 12 -2.225 -4.270 2.918 1.00 0.34 N ATOM 163 CA GLN A 12 -3.508 -3.807 2.420 1.00 0.43 C ATOM 164 C GLN A 12 -3.925 -2.544 3.161 1.00 0.37 C ATOM 165 O GLN A 12 -3.854 -2.484 4.389 1.00 0.70 O ATOM 166 CB GLN A 12 -4.572 -4.896 2.586 1.00 0.70 C ATOM 167 CG GLN A 12 -4.171 -6.238 1.993 1.00 1.09 C ATOM 168 CD GLN A 12 -5.253 -7.288 2.134 1.00 1.61 C ATOM 169 OE1 GLN A 12 -5.322 -7.991 3.141 1.00 2.41 O ATOM 170 NE2 GLN A 12 -6.091 -7.418 1.118 1.00 2.14 N ATOM 0 H GLN A 12 -2.206 -4.467 3.919 1.00 0.34 H new ATOM 0 HA GLN A 12 -3.412 -3.580 1.358 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -4.783 -5.026 3.647 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -5.497 -4.563 2.115 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -3.933 -6.107 0.937 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -3.263 -6.590 2.483 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -5.999 -6.814 0.301 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -6.829 -8.122 1.152 1.00 2.14 H new ATOM 179 N ALA A 13 -4.330 -1.533 2.412 1.00 0.18 N ATOM 180 CA ALA A 13 -4.749 -0.269 2.991 1.00 0.17 C ATOM 181 C ALA A 13 -6.204 0.016 2.642 1.00 0.19 C ATOM 182 O ALA A 13 -6.614 -0.156 1.495 1.00 0.27 O ATOM 183 CB ALA A 13 -3.856 0.855 2.494 1.00 0.30 C ATOM 0 H ALA A 13 -4.378 -1.564 1.394 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.659 -0.333 4.075 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -4.179 1.798 2.934 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.824 0.655 2.782 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -3.923 0.920 1.408 1.00 0.30 H new ATOM 189 N PRO A 14 -7.006 0.445 3.626 1.00 0.18 N ATOM 190 CA PRO A 14 -8.420 0.753 3.412 1.00 0.22 C ATOM 191 C PRO A 14 -8.612 2.009 2.567 1.00 0.17 C ATOM 192 O PRO A 14 -9.598 2.142 1.839 1.00 0.23 O ATOM 193 CB PRO A 14 -8.974 0.975 4.828 1.00 0.33 C ATOM 194 CG PRO A 14 -7.906 0.509 5.763 1.00 0.62 C ATOM 195 CD PRO A 14 -6.609 0.654 5.024 1.00 0.24 C ATOM 0 HA PRO A 14 -8.927 -0.045 2.870 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -9.208 2.026 4.995 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -9.897 0.415 4.979 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -7.902 1.104 6.676 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -8.072 -0.527 6.058 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -6.165 1.638 5.176 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -5.873 -0.081 5.350 1.00 0.24 H new ATOM 203 N ASP A 15 -7.673 2.936 2.680 1.00 0.16 N ATOM 204 CA ASP A 15 -7.735 4.176 1.924 1.00 0.20 C ATOM 205 C ASP A 15 -6.715 4.160 0.793 1.00 0.16 C ATOM 206 O ASP A 15 -5.602 3.653 0.955 1.00 0.16 O ATOM 207 CB ASP A 15 -7.499 5.376 2.839 1.00 0.33 C ATOM 208 CG ASP A 15 -7.706 6.689 2.118 1.00 1.02 C ATOM 209 OD1 ASP A 15 -8.871 7.134 2.011 1.00 1.15 O ATOM 210 OD2 ASP A 15 -6.716 7.275 1.642 1.00 1.98 O ATOM 0 H ASP A 15 -6.859 2.852 3.289 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.731 4.266 1.491 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -8.176 5.320 3.692 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -6.484 5.336 3.235 1.00 0.33 H new ATOM 215 N MET A 16 -7.101 4.714 -0.350 1.00 0.21 N ATOM 216 CA MET A 16 -6.253 4.714 -1.535 1.00 0.24 C ATOM 217 C MET A 16 -4.979 5.525 -1.297 1.00 0.18 C ATOM 218 O MET A 16 -3.880 5.092 -1.656 1.00 0.24 O ATOM 219 CB MET A 16 -7.040 5.264 -2.734 1.00 0.36 C ATOM 220 CG MET A 16 -6.354 5.066 -4.082 1.00 0.43 C ATOM 221 SD MET A 16 -5.024 6.246 -4.387 1.00 1.27 S ATOM 222 CE MET A 16 -4.425 5.665 -5.972 1.00 1.96 C ATOM 0 H MET A 16 -8.003 5.172 -0.481 1.00 0.21 H new ATOM 0 HA MET A 16 -5.952 3.689 -1.752 1.00 0.24 H new ATOM 0 HB2 MET A 16 -8.017 4.783 -2.763 1.00 0.36 H new ATOM 0 HB3 MET A 16 -7.214 6.329 -2.581 1.00 0.36 H new ATOM 0 HG2 MET A 16 -5.951 4.054 -4.132 1.00 0.43 H new ATOM 0 HG3 MET A 16 -7.096 5.153 -4.876 1.00 0.43 H new ATOM 0 HE1 MET A 16 -3.597 6.293 -6.301 1.00 1.96 H new ATOM 0 HE2 MET A 16 -4.083 4.634 -5.876 1.00 1.96 H new ATOM 0 HE3 MET A 16 -5.230 5.713 -6.705 1.00 1.96 H new ATOM 232 N ASP A 17 -5.121 6.684 -0.661 1.00 0.19 N ATOM 233 CA ASP A 17 -3.976 7.552 -0.406 1.00 0.29 C ATOM 234 C ASP A 17 -3.027 6.887 0.574 1.00 0.21 C ATOM 235 O ASP A 17 -1.810 6.927 0.396 1.00 0.19 O ATOM 236 CB ASP A 17 -4.401 8.916 0.148 1.00 0.49 C ATOM 237 CG ASP A 17 -5.169 9.758 -0.849 1.00 1.32 C ATOM 238 OD1 ASP A 17 -4.704 9.909 -1.998 1.00 1.42 O ATOM 239 OD2 ASP A 17 -6.237 10.293 -0.483 1.00 2.25 O ATOM 0 H ASP A 17 -6.011 7.042 -0.315 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.475 7.716 -1.360 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.017 8.764 1.034 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -3.514 9.463 0.467 1.00 0.49 H new ATOM 244 N THR A 18 -3.594 6.263 1.602 1.00 0.20 N ATOM 245 CA THR A 18 -2.807 5.557 2.604 1.00 0.21 C ATOM 246 C THR A 18 -1.893 4.526 1.947 1.00 0.15 C ATOM 247 O THR A 18 -0.732 4.375 2.334 1.00 0.17 O ATOM 248 CB THR A 18 -3.715 4.855 3.628 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.657 5.793 4.161 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.903 4.252 4.766 1.00 0.40 C ATOM 0 H THR A 18 -4.601 6.233 1.762 1.00 0.20 H new ATOM 0 HA THR A 18 -2.198 6.298 3.122 1.00 0.21 H new ATOM 0 HB THR A 18 -4.240 4.049 3.116 1.00 0.30 H new ATOM 0 HG1 THR A 18 -5.214 5.350 4.835 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.574 3.763 5.473 1.00 0.40 H new ATOM 0 HG22 THR A 18 -2.202 3.520 4.365 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.350 5.041 5.277 1.00 0.40 H new ATOM 258 N LEU A 19 -2.414 3.834 0.936 1.00 0.13 N ATOM 259 CA LEU A 19 -1.629 2.845 0.212 1.00 0.17 C ATOM 260 C LEU A 19 -0.486 3.508 -0.544 1.00 0.15 C ATOM 261 O LEU A 19 0.647 3.029 -0.515 1.00 0.19 O ATOM 262 CB LEU A 19 -2.498 2.066 -0.773 1.00 0.24 C ATOM 263 CG LEU A 19 -1.740 1.014 -1.587 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.286 -0.125 -0.688 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.595 0.493 -2.727 1.00 0.41 C ATOM 0 H LEU A 19 -3.372 3.941 0.603 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.220 2.153 0.949 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.299 1.574 -0.222 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -2.969 2.770 -1.459 1.00 0.24 H new ATOM 0 HG LEU A 19 -0.857 1.485 -2.019 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -0.749 -0.865 -1.281 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -0.628 0.265 0.089 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -2.155 -0.593 -0.226 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -2.035 -0.253 -3.291 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.501 0.039 -2.325 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -2.865 1.318 -3.386 1.00 0.41 H new ATOM 277 N GLN A 20 -0.786 4.613 -1.219 1.00 0.14 N ATOM 278 CA GLN A 20 0.217 5.324 -1.998 1.00 0.19 C ATOM 279 C GLN A 20 1.317 5.842 -1.075 1.00 0.14 C ATOM 280 O GLN A 20 2.504 5.769 -1.404 1.00 0.16 O ATOM 281 CB GLN A 20 -0.423 6.476 -2.780 1.00 0.30 C ATOM 282 CG GLN A 20 0.466 7.033 -3.885 1.00 1.22 C ATOM 283 CD GLN A 20 0.799 6.001 -4.953 1.00 1.62 C ATOM 284 OE1 GLN A 20 1.868 6.045 -5.560 1.00 2.27 O ATOM 285 NE2 GLN A 20 -0.118 5.077 -5.201 1.00 2.07 N ATOM 0 H GLN A 20 -1.715 5.034 -1.241 1.00 0.14 H new ATOM 0 HA GLN A 20 0.659 4.635 -2.718 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -1.359 6.130 -3.218 1.00 0.30 H new ATOM 0 HB3 GLN A 20 -0.673 7.279 -2.087 1.00 0.30 H new ATOM 0 HG2 GLN A 20 -0.032 7.883 -4.351 1.00 1.22 H new ATOM 0 HG3 GLN A 20 1.391 7.406 -3.447 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -0.993 5.073 -4.676 1.00 2.07 H new ATOM 0 HE22 GLN A 20 0.051 4.370 -5.916 1.00 2.07 H new ATOM 294 N ILE A 21 0.911 6.341 0.090 1.00 0.12 N ATOM 295 CA ILE A 21 1.858 6.776 1.110 1.00 0.14 C ATOM 296 C ILE A 21 2.749 5.611 1.536 1.00 0.09 C ATOM 297 O ILE A 21 3.966 5.763 1.674 1.00 0.12 O ATOM 298 CB ILE A 21 1.135 7.356 2.349 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.290 8.567 1.948 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.136 7.742 3.430 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.508 9.163 3.088 1.00 0.36 C ATOM 0 H ILE A 21 -0.069 6.454 0.350 1.00 0.12 H new ATOM 0 HA ILE A 21 2.471 7.565 0.673 1.00 0.14 H new ATOM 0 HB ILE A 21 0.478 6.587 2.754 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.945 9.334 1.536 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.395 8.272 1.153 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.604 8.147 4.291 1.00 0.27 H new ATOM 0 HG22 ILE A 21 2.701 6.861 3.734 1.00 0.27 H new ATOM 0 HG23 ILE A 21 2.821 8.495 3.040 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -1.080 10.016 2.724 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -1.190 8.412 3.486 1.00 0.36 H new ATOM 0 HD13 ILE A 21 0.171 9.490 3.875 1.00 0.36 H new ATOM 313 N HIS A 22 2.138 4.442 1.730 1.00 0.09 N ATOM 314 CA HIS A 22 2.889 3.237 2.046 1.00 0.10 C ATOM 315 C HIS A 22 3.897 2.932 0.946 1.00 0.11 C ATOM 316 O HIS A 22 5.071 2.767 1.223 1.00 0.19 O ATOM 317 CB HIS A 22 1.954 2.032 2.249 1.00 0.16 C ATOM 318 CG HIS A 22 2.664 0.705 2.199 1.00 0.19 C ATOM 319 ND1 HIS A 22 3.361 0.146 3.249 1.00 0.26 N ATOM 320 CD2 HIS A 22 2.799 -0.162 1.165 1.00 0.21 C ATOM 321 CE1 HIS A 22 3.887 -1.010 2.829 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.573 -1.243 1.571 1.00 0.28 N ATOM 0 H HIS A 22 1.128 4.309 1.673 1.00 0.09 H new ATOM 0 HA HIS A 22 3.423 3.416 2.979 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.452 2.130 3.211 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.180 2.050 1.482 1.00 0.16 H new ATOM 0 HD2 HIS A 22 2.372 -0.033 0.181 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.489 -1.666 3.440 1.00 0.30 H new ATOM 0 HE2 HIS A 22 3.843 -2.051 1.010 1.00 0.28 H new ATOM 330 N VAL A 23 3.429 2.873 -0.295 1.00 0.11 N ATOM 331 CA VAL A 23 4.265 2.456 -1.421 1.00 0.15 C ATOM 332 C VAL A 23 5.455 3.394 -1.626 1.00 0.15 C ATOM 333 O VAL A 23 6.552 2.945 -1.969 1.00 0.21 O ATOM 334 CB VAL A 23 3.435 2.360 -2.726 1.00 0.19 C ATOM 335 CG1 VAL A 23 4.311 1.972 -3.908 1.00 0.24 C ATOM 336 CG2 VAL A 23 2.297 1.362 -2.563 1.00 0.23 C ATOM 0 H VAL A 23 2.470 3.109 -0.551 1.00 0.11 H new ATOM 0 HA VAL A 23 4.654 1.467 -1.177 1.00 0.15 H new ATOM 0 HB VAL A 23 3.013 3.345 -2.926 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.701 1.913 -4.809 1.00 0.24 H new ATOM 0 HG12 VAL A 23 5.089 2.722 -4.046 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.771 1.003 -3.717 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.725 1.308 -3.489 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.706 0.379 -2.331 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.644 1.684 -1.752 1.00 0.23 H new ATOM 346 N MET A 24 5.257 4.683 -1.393 1.00 0.13 N ATOM 347 CA MET A 24 6.351 5.639 -1.522 1.00 0.18 C ATOM 348 C MET A 24 7.381 5.432 -0.419 1.00 0.15 C ATOM 349 O MET A 24 8.580 5.603 -0.638 1.00 0.27 O ATOM 350 CB MET A 24 5.835 7.077 -1.503 1.00 0.28 C ATOM 351 CG MET A 24 5.011 7.431 -2.727 1.00 0.40 C ATOM 352 SD MET A 24 4.585 9.179 -2.794 1.00 1.24 S ATOM 353 CE MET A 24 3.668 9.238 -4.332 1.00 2.10 C ATOM 0 H MET A 24 4.363 5.089 -1.117 1.00 0.13 H new ATOM 0 HA MET A 24 6.831 5.464 -2.485 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.230 7.227 -0.609 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.682 7.760 -1.433 1.00 0.28 H new ATOM 0 HG2 MET A 24 5.567 7.162 -3.625 1.00 0.40 H new ATOM 0 HG3 MET A 24 4.097 6.838 -2.729 1.00 0.40 H new ATOM 0 HE1 MET A 24 3.967 10.119 -4.900 1.00 2.10 H new ATOM 0 HE2 MET A 24 3.878 8.342 -4.915 1.00 2.10 H new ATOM 0 HE3 MET A 24 2.601 9.290 -4.117 1.00 2.10 H new ATOM 363 N GLU A 25 6.908 5.043 0.759 1.00 0.14 N ATOM 364 CA GLU A 25 7.790 4.745 1.882 1.00 0.22 C ATOM 365 C GLU A 25 8.102 3.242 1.906 1.00 0.19 C ATOM 366 O GLU A 25 8.757 2.733 2.819 1.00 0.39 O ATOM 367 CB GLU A 25 7.123 5.189 3.190 1.00 0.42 C ATOM 368 CG GLU A 25 8.069 5.279 4.377 1.00 1.15 C ATOM 369 CD GLU A 25 9.216 6.239 4.141 1.00 1.77 C ATOM 370 OE1 GLU A 25 8.959 7.450 3.969 1.00 2.18 O ATOM 371 OE2 GLU A 25 10.384 5.790 4.132 1.00 2.49 O ATOM 0 H GLU A 25 5.915 4.926 0.962 1.00 0.14 H new ATOM 0 HA GLU A 25 8.728 5.289 1.772 1.00 0.22 H new ATOM 0 HB2 GLU A 25 6.660 6.163 3.035 1.00 0.42 H new ATOM 0 HB3 GLU A 25 6.322 4.490 3.431 1.00 0.42 H new ATOM 0 HG2 GLU A 25 7.511 5.597 5.258 1.00 1.15 H new ATOM 0 HG3 GLU A 25 8.469 4.288 4.593 1.00 1.15 H new ATOM 378 N CYS A 26 7.624 2.546 0.881 1.00 0.18 N ATOM 379 CA CYS A 26 7.806 1.106 0.747 1.00 0.22 C ATOM 380 C CYS A 26 9.094 0.813 0.004 1.00 0.46 C ATOM 381 O CYS A 26 9.138 0.822 -1.227 1.00 0.82 O ATOM 382 CB CYS A 26 6.606 0.490 0.010 1.00 0.37 C ATOM 383 SG CYS A 26 6.691 -1.310 -0.282 1.00 0.49 S ATOM 0 H CYS A 26 7.097 2.967 0.116 1.00 0.18 H new ATOM 0 HA CYS A 26 7.869 0.661 1.740 1.00 0.22 H new ATOM 0 HB2 CYS A 26 5.703 0.704 0.583 1.00 0.37 H new ATOM 0 HB3 CYS A 26 6.499 0.990 -0.952 1.00 0.37 H new ATOM 0 HG CYS A 26 5.550 -1.729 -0.743 1.00 0.49 H new