USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 113 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 Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 144:sc= -0.242 (180deg=-0.894) USER MOD Single : A 14 THR OG1 : rot 66:sc= 0.176 USER MOD Single : A 19 CYS SG : rot 180:sc= -1.2 USER MOD Single : A 20 LYS NZ :NH3+ -122:sc= 0.395 (180deg=0.0696) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0136 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.299 -3.383 -0.323 1.00 0.63 N ATOM 88 CA VAL A 8 -6.652 -4.710 -0.797 1.00 0.60 C ATOM 89 C VAL A 8 -5.863 -5.737 0.016 1.00 0.39 C ATOM 90 O VAL A 8 -4.889 -5.370 0.678 1.00 0.36 O ATOM 91 CB VAL A 8 -6.351 -4.868 -2.310 1.00 0.85 C ATOM 92 CG1 VAL A 8 -6.930 -6.165 -2.860 1.00 1.46 C ATOM 93 CG2 VAL A 8 -6.888 -3.675 -3.087 1.00 1.26 C ATOM 0 HA VAL A 8 -7.722 -4.867 -0.665 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.269 -4.908 -2.431 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -6.701 -6.244 -3.923 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.493 -7.012 -2.331 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.011 -6.169 -2.721 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -6.668 -3.802 -4.147 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -7.967 -3.605 -2.946 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -6.415 -2.762 -2.725 1.00 1.26 H new ATOM 103 N ALA A 9 -6.286 -6.998 -0.007 1.00 0.42 N ATOM 104 CA ALA A 9 -5.564 -8.060 0.692 1.00 0.42 C ATOM 105 C ALA A 9 -4.144 -8.190 0.151 1.00 0.38 C ATOM 106 O ALA A 9 -3.939 -8.629 -0.977 1.00 0.84 O ATOM 107 CB ALA A 9 -6.308 -9.387 0.574 1.00 0.66 C ATOM 0 H ALA A 9 -7.122 -7.310 -0.500 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.506 -7.795 1.748 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.753 -10.163 1.101 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.300 -9.288 1.014 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.402 -9.659 -0.477 1.00 0.66 H new ATOM 113 N GLY A 10 -3.171 -7.790 0.962 1.00 0.32 N ATOM 114 CA GLY A 10 -1.789 -7.806 0.528 1.00 0.28 C ATOM 115 C GLY A 10 -1.271 -6.409 0.243 1.00 0.22 C ATOM 116 O GLY A 10 -0.140 -6.235 -0.216 1.00 0.32 O ATOM 0 H GLY A 10 -3.317 -7.454 1.914 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.172 -8.272 1.296 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.697 -8.418 -0.369 1.00 0.28 H new ATOM 120 N TYR A 11 -2.108 -5.415 0.522 1.00 0.14 N ATOM 121 CA TYR A 11 -1.765 -4.018 0.299 1.00 0.14 C ATOM 122 C TYR A 11 -1.913 -3.212 1.572 1.00 0.21 C ATOM 123 O TYR A 11 -2.989 -3.161 2.172 1.00 0.35 O ATOM 124 CB TYR A 11 -2.642 -3.416 -0.795 1.00 0.20 C ATOM 125 CG TYR A 11 -2.429 -4.050 -2.144 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.075 -5.230 -2.477 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.591 -3.469 -3.085 1.00 0.22 C ATOM 128 CE1 TYR A 11 -2.896 -5.815 -3.709 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.404 -4.045 -4.322 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.019 -5.216 -4.627 1.00 0.38 C ATOM 131 OH TYR A 11 -1.869 -5.800 -5.865 1.00 0.49 O ATOM 0 H TYR A 11 -3.041 -5.556 0.908 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.723 -3.980 -0.019 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.689 -3.523 -0.512 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.439 -2.347 -0.867 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.730 -5.698 -1.757 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.077 -2.550 -2.844 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.423 -6.722 -3.966 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.767 -3.564 -5.050 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.233 -5.279 -6.398 1.00 0.49 H new ATOM 141 N MET A 12 -0.822 -2.599 1.985 1.00 0.28 N ATOM 142 CA MET A 12 -0.858 -1.653 3.077 1.00 0.40 C ATOM 143 C MET A 12 -0.865 -0.253 2.494 1.00 0.34 C ATOM 144 O MET A 12 -0.848 -0.089 1.272 1.00 0.41 O ATOM 145 CB MET A 12 0.323 -1.841 4.034 1.00 0.57 C ATOM 146 CG MET A 12 1.690 -1.703 3.382 1.00 1.09 C ATOM 147 SD MET A 12 3.030 -1.714 4.589 1.00 2.12 S ATOM 148 CE MET A 12 2.716 -3.256 5.452 1.00 2.36 C ATOM 0 H MET A 12 0.102 -2.741 1.578 1.00 0.28 H new ATOM 0 HA MET A 12 -1.761 -1.819 3.665 1.00 0.40 H new ATOM 0 HB2 MET A 12 0.243 -1.110 4.839 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.250 -2.828 4.491 1.00 0.57 H new ATOM 0 HG2 MET A 12 1.836 -2.518 2.673 1.00 1.09 H new ATOM 0 HG3 MET A 12 1.726 -0.775 2.812 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.664 -3.722 5.720 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.141 -3.056 6.356 1.00 2.36 H new ATOM 0 HE3 MET A 12 2.152 -3.927 4.804 1.00 2.36 H new ATOM 158 N ARG A 13 -0.891 0.750 3.342 1.00 0.39 N ATOM 159 CA ARG A 13 -1.024 2.111 2.872 1.00 0.33 C ATOM 160 C ARG A 13 0.097 2.982 3.383 1.00 0.26 C ATOM 161 O ARG A 13 0.521 2.865 4.532 1.00 0.34 O ATOM 162 CB ARG A 13 -2.372 2.677 3.297 1.00 0.41 C ATOM 163 CG ARG A 13 -3.539 1.933 2.673 1.00 0.56 C ATOM 164 CD ARG A 13 -3.905 2.476 1.302 1.00 0.78 C ATOM 165 NE ARG A 13 -4.571 3.777 1.394 1.00 1.46 N ATOM 166 CZ ARG A 13 -5.879 3.965 1.187 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.647 2.945 0.827 1.00 2.82 N ATOM 168 NH2 ARG A 13 -6.416 5.172 1.331 1.00 3.00 N ATOM 0 H ARG A 13 -0.822 0.651 4.355 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.966 2.102 1.784 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.455 2.631 4.383 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.425 3.729 3.017 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.288 0.876 2.587 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -4.405 2.003 3.331 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -3.004 2.571 0.696 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.559 1.768 0.793 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.002 4.590 1.631 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -6.240 2.017 0.708 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.644 3.088 0.669 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.830 5.962 1.601 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -7.414 5.308 1.172 1.00 3.00 H new ATOM 182 N THR A 14 0.575 3.846 2.511 1.00 0.20 N ATOM 183 CA THR A 14 1.603 4.798 2.876 1.00 0.24 C ATOM 184 C THR A 14 0.975 5.967 3.633 1.00 0.20 C ATOM 185 O THR A 14 -0.254 6.089 3.670 1.00 0.20 O ATOM 186 CB THR A 14 2.322 5.313 1.616 1.00 0.34 C ATOM 187 OG1 THR A 14 1.354 5.779 0.665 1.00 0.39 O ATOM 188 CG2 THR A 14 3.171 4.217 0.988 1.00 0.50 C ATOM 0 H THR A 14 0.266 3.908 1.541 1.00 0.20 H new ATOM 0 HA THR A 14 2.333 4.305 3.518 1.00 0.24 H new ATOM 0 HB THR A 14 2.979 6.134 1.905 1.00 0.34 H new ATOM 0 HG1 THR A 14 0.895 6.567 1.025 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.668 4.606 0.100 1.00 0.50 H new ATOM 0 HG22 THR A 14 3.920 3.881 1.705 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.534 3.378 0.709 1.00 0.50 H new ATOM 196 N PRO A 15 1.789 6.834 4.259 1.00 0.30 N ATOM 197 CA PRO A 15 1.279 8.027 4.947 1.00 0.35 C ATOM 198 C PRO A 15 0.520 8.940 3.987 1.00 0.32 C ATOM 199 O PRO A 15 -0.401 9.659 4.378 1.00 0.44 O ATOM 200 CB PRO A 15 2.542 8.722 5.462 1.00 0.50 C ATOM 201 CG PRO A 15 3.584 7.657 5.497 1.00 0.79 C ATOM 202 CD PRO A 15 3.252 6.719 4.373 1.00 0.44 C ATOM 0 HA PRO A 15 0.575 7.777 5.741 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.837 9.541 4.806 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.381 9.149 6.452 1.00 0.50 H new ATOM 0 HG2 PRO A 15 4.580 8.081 5.370 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.578 7.136 6.455 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.752 7.006 3.448 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.559 5.697 4.597 1.00 0.44 H new ATOM 210 N ASP A 16 0.916 8.886 2.723 1.00 0.30 N ATOM 211 CA ASP A 16 0.280 9.651 1.661 1.00 0.39 C ATOM 212 C ASP A 16 -0.958 8.932 1.121 1.00 0.38 C ATOM 213 O ASP A 16 -1.678 9.471 0.280 1.00 0.58 O ATOM 214 CB ASP A 16 1.285 9.922 0.537 1.00 0.55 C ATOM 215 CG ASP A 16 2.084 8.688 0.165 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.974 8.293 0.940 1.00 1.82 O ATOM 217 OD2 ASP A 16 1.833 8.118 -0.919 1.00 1.95 O ATOM 0 H ASP A 16 1.692 8.306 2.404 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.050 10.603 2.076 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.753 10.286 -0.342 1.00 0.55 H new ATOM 0 HB3 ASP A 16 1.967 10.714 0.847 1.00 0.55 H new ATOM 222 N GLY A 17 -1.202 7.714 1.598 1.00 0.28 N ATOM 223 CA GLY A 17 -2.457 7.040 1.303 1.00 0.35 C ATOM 224 C GLY A 17 -2.441 6.211 0.027 1.00 0.27 C ATOM 225 O GLY A 17 -3.449 6.145 -0.675 1.00 0.38 O ATOM 0 H GLY A 17 -0.556 7.182 2.182 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.712 6.391 2.140 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.247 7.787 1.227 1.00 0.35 H new ATOM 229 N ARG A 18 -1.315 5.573 -0.277 1.00 0.20 N ATOM 230 CA ARG A 18 -1.225 4.703 -1.453 1.00 0.23 C ATOM 231 C ARG A 18 -1.509 3.255 -1.094 1.00 0.24 C ATOM 232 O ARG A 18 -1.070 2.774 -0.045 1.00 0.33 O ATOM 233 CB ARG A 18 0.161 4.769 -2.080 1.00 0.37 C ATOM 234 CG ARG A 18 0.479 6.101 -2.732 1.00 0.93 C ATOM 235 CD ARG A 18 1.795 6.056 -3.496 1.00 1.57 C ATOM 236 NE ARG A 18 1.775 5.070 -4.580 1.00 2.09 N ATOM 237 CZ ARG A 18 2.735 4.942 -5.499 1.00 3.01 C ATOM 238 NH1 ARG A 18 3.811 5.721 -5.466 1.00 3.52 N ATOM 239 NH2 ARG A 18 2.618 4.028 -6.452 1.00 3.79 N ATOM 0 H ARG A 18 -0.455 5.639 0.268 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.973 5.061 -2.161 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.907 4.565 -1.312 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.249 3.980 -2.827 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.327 6.374 -3.413 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.528 6.877 -1.968 1.00 0.93 H new ATOM 0 HD2 ARG A 18 2.007 7.042 -3.909 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.605 5.818 -2.806 1.00 1.57 H new ATOM 0 HE ARG A 18 0.975 4.440 -4.636 1.00 2.09 H new ATOM 0 HH11 ARG A 18 3.909 6.425 -4.734 1.00 3.52 H new ATOM 0 HH12 ARG A 18 4.539 5.615 -6.173 1.00 3.52 H new ATOM 0 HH21 ARG A 18 1.796 3.425 -6.482 1.00 3.79 H new ATOM 0 HH22 ARG A 18 3.350 3.928 -7.155 1.00 3.79 H new ATOM 253 N CYS A 19 -2.249 2.578 -1.968 1.00 0.31 N ATOM 254 CA CYS A 19 -2.460 1.136 -1.862 1.00 0.36 C ATOM 255 C CYS A 19 -1.333 0.421 -2.582 1.00 0.36 C ATOM 256 O CYS A 19 -1.355 0.276 -3.804 1.00 0.58 O ATOM 257 CB CYS A 19 -3.802 0.727 -2.478 1.00 0.50 C ATOM 258 SG CYS A 19 -5.256 1.539 -1.735 1.00 0.70 S ATOM 0 H CYS A 19 -2.717 3.010 -2.765 1.00 0.31 H new ATOM 0 HA CYS A 19 -2.473 0.860 -0.808 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.781 0.953 -3.544 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.917 -0.353 -2.383 1.00 0.50 H new ATOM 0 HG CYS A 19 -6.335 1.125 -2.330 1.00 0.70 H new ATOM 263 N LYS A 20 -0.329 0.018 -1.831 1.00 0.32 N ATOM 264 CA LYS A 20 0.820 -0.651 -2.403 1.00 0.37 C ATOM 265 C LYS A 20 1.118 -1.917 -1.617 1.00 0.28 C ATOM 266 O LYS A 20 0.621 -2.073 -0.500 1.00 0.33 O ATOM 267 CB LYS A 20 2.029 0.301 -2.438 1.00 0.57 C ATOM 268 CG LYS A 20 2.489 0.816 -1.079 1.00 0.95 C ATOM 269 CD LYS A 20 3.500 -0.118 -0.430 1.00 1.22 C ATOM 270 CE LYS A 20 3.816 0.310 0.989 1.00 1.60 C ATOM 271 NZ LYS A 20 4.699 -0.665 1.681 1.00 2.50 N ATOM 0 H LYS A 20 -0.286 0.143 -0.820 1.00 0.32 H new ATOM 0 HA LYS A 20 0.603 -0.937 -3.432 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.863 -0.214 -2.915 1.00 0.57 H new ATOM 0 HB3 LYS A 20 1.780 1.156 -3.067 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.932 1.805 -1.197 1.00 0.95 H new ATOM 0 HG3 LYS A 20 1.626 0.929 -0.423 1.00 0.95 H new ATOM 0 HD2 LYS A 20 3.108 -1.135 -0.426 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.416 -0.132 -1.020 1.00 1.22 H new ATOM 0 HE2 LYS A 20 4.297 1.288 0.974 1.00 1.60 H new ATOM 0 HE3 LYS A 20 2.888 0.420 1.550 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.229 -1.009 2.543 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 4.893 -1.468 1.049 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.594 -0.202 1.937 1.00 2.50 H new ATOM 285 N PRO A 21 1.887 -2.847 -2.218 1.00 0.28 N ATOM 286 CA PRO A 21 2.314 -4.098 -1.597 1.00 0.33 C ATOM 287 C PRO A 21 2.567 -3.998 -0.089 1.00 0.37 C ATOM 288 O PRO A 21 2.984 -2.955 0.422 1.00 0.50 O ATOM 289 CB PRO A 21 3.639 -4.399 -2.315 1.00 0.54 C ATOM 290 CG PRO A 21 3.665 -3.555 -3.551 1.00 0.60 C ATOM 291 CD PRO A 21 2.379 -2.777 -3.596 1.00 0.37 C ATOM 0 HA PRO A 21 1.542 -4.861 -1.693 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.488 -4.168 -1.672 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.709 -5.457 -2.568 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.521 -2.880 -3.536 1.00 0.60 H new ATOM 0 HG3 PRO A 21 3.767 -4.179 -4.439 1.00 0.60 H new ATOM 0 HD2 PRO A 21 2.544 -1.747 -3.911 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.669 -3.215 -4.298 1.00 0.37 H new ATOM 299 N THR A 22 2.308 -5.088 0.618 1.00 0.39 N ATOM 300 CA THR A 22 2.669 -5.193 2.028 1.00 0.50 C ATOM 301 C THR A 22 4.166 -4.940 2.215 1.00 0.71 C ATOM 302 O THR A 22 4.607 -4.398 3.227 1.00 0.94 O ATOM 303 CB THR A 22 2.302 -6.579 2.586 1.00 0.59 C ATOM 304 OG1 THR A 22 2.592 -7.589 1.611 1.00 1.00 O ATOM 305 CG2 THR A 22 0.833 -6.633 2.965 1.00 0.67 C ATOM 0 H THR A 22 1.848 -5.916 0.239 1.00 0.39 H new ATOM 0 HA THR A 22 2.107 -4.437 2.577 1.00 0.50 H new ATOM 0 HB THR A 22 2.897 -6.760 3.481 1.00 0.59 H new ATOM 0 HG1 THR A 22 2.358 -8.469 1.972 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.595 -7.622 3.357 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.626 -5.881 3.726 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.222 -6.435 2.084 1.00 0.67 H new