USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.538 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.885 -6.188 -5.692 1.00 2.33 N ATOM 60 CA SER A 4 0.769 -6.925 -6.944 1.00 65.33 C ATOM 61 C SER A 4 1.019 -6.010 -8.139 1.00 13.51 C ATOM 62 O SER A 4 1.385 -6.468 -9.221 1.00 24.42 O ATOM 63 CB SER A 4 -0.616 -7.565 -7.058 1.00 24.11 C ATOM 64 OG SER A 4 -0.737 -8.677 -6.188 1.00 24.02 O ATOM 0 HA SER A 4 1.525 -7.710 -6.945 1.00 65.33 H new ATOM 0 HB2 SER A 4 -1.382 -6.827 -6.819 1.00 24.11 H new ATOM 0 HB3 SER A 4 -0.790 -7.883 -8.086 1.00 24.11 H new ATOM 0 HG SER A 4 -1.631 -9.067 -6.278 1.00 24.02 H new ATOM 70 N ARG A 5 0.817 -4.712 -7.934 1.00 73.10 N ATOM 71 CA ARG A 5 1.018 -3.731 -8.993 1.00 52.15 C ATOM 72 C ARG A 5 2.425 -3.837 -9.573 1.00 25.13 C ATOM 73 O ARG A 5 2.661 -3.485 -10.729 1.00 12.14 O ATOM 74 CB ARG A 5 0.779 -2.317 -8.460 1.00 45.04 C ATOM 75 CG ARG A 5 -0.686 -1.916 -8.432 1.00 53.32 C ATOM 76 CD ARG A 5 -1.095 -1.207 -9.714 1.00 45.11 C ATOM 77 NE ARG A 5 -1.438 0.193 -9.480 1.00 14.03 N ATOM 78 CZ ARG A 5 -2.580 0.587 -8.926 1.00 22.44 C ATOM 79 NH1 ARG A 5 -3.482 -0.310 -8.551 1.00 11.54 N ATOM 80 NH2 ARG A 5 -2.820 1.879 -8.745 1.00 51.03 N ATOM 0 H ARG A 5 0.514 -4.316 -7.044 1.00 73.10 H new ATOM 0 HA ARG A 5 0.300 -3.939 -9.787 1.00 52.15 H new ATOM 0 HB2 ARG A 5 1.186 -2.245 -7.451 1.00 45.04 H new ATOM 0 HB3 ARG A 5 1.329 -1.607 -9.078 1.00 45.04 H new ATOM 0 HG2 ARG A 5 -1.304 -2.803 -8.292 1.00 53.32 H new ATOM 0 HG3 ARG A 5 -0.869 -1.262 -7.579 1.00 53.32 H new ATOM 0 HD2 ARG A 5 -0.280 -1.265 -10.436 1.00 45.11 H new ATOM 0 HD3 ARG A 5 -1.949 -1.721 -10.156 1.00 45.11 H new ATOM 0 HE ARG A 5 -0.765 0.907 -9.757 1.00 14.03 H new ATOM 0 HH11 ARG A 5 -3.300 -1.304 -8.688 1.00 11.54 H new ATOM 0 HH12 ARG A 5 -4.358 -0.006 -8.126 1.00 11.54 H new ATOM 0 HH21 ARG A 5 -2.128 2.571 -9.031 1.00 51.03 H new ATOM 0 HH22 ARG A 5 -3.697 2.180 -8.320 1.00 51.03 H new ATOM 94 N VAL A 6 3.359 -4.325 -8.761 1.00 54.51 N ATOM 95 CA VAL A 6 4.743 -4.478 -9.193 1.00 11.24 C ATOM 96 C VAL A 6 4.862 -5.523 -10.296 1.00 22.33 C ATOM 97 O VAL A 6 5.897 -5.632 -10.953 1.00 10.22 O ATOM 98 CB VAL A 6 5.655 -4.880 -8.019 1.00 5.44 C ATOM 99 CG1 VAL A 6 7.119 -4.786 -8.423 1.00 73.34 C ATOM 100 CG2 VAL A 6 5.373 -4.009 -6.803 1.00 64.51 C ATOM 0 H VAL A 6 3.182 -4.621 -7.801 1.00 54.51 H new ATOM 0 HA VAL A 6 5.064 -3.510 -9.578 1.00 11.24 H new ATOM 0 HB VAL A 6 5.441 -5.916 -7.754 1.00 5.44 H new ATOM 0 HG11 VAL A 6 7.748 -5.074 -7.581 1.00 73.34 H new ATOM 0 HG12 VAL A 6 7.308 -5.455 -9.263 1.00 73.34 H new ATOM 0 HG13 VAL A 6 7.351 -3.762 -8.716 1.00 73.34 H new ATOM 0 HG21 VAL A 6 6.026 -4.307 -5.983 1.00 64.51 H new ATOM 0 HG22 VAL A 6 5.558 -2.964 -7.053 1.00 64.51 H new ATOM 0 HG23 VAL A 6 4.333 -4.131 -6.501 1.00 64.51 H new ATOM 110 N ALA A 7 3.796 -6.291 -10.494 1.00 15.14 N ATOM 111 CA ALA A 7 3.779 -7.327 -11.519 1.00 44.41 C ATOM 112 C ALA A 7 4.228 -6.772 -12.867 1.00 3.22 C ATOM 113 O ALA A 7 4.690 -7.516 -13.732 1.00 52.23 O ATOM 114 CB ALA A 7 2.389 -7.935 -11.633 1.00 45.11 C ATOM 0 H ALA A 7 2.932 -6.215 -9.957 1.00 15.14 H new ATOM 0 HA ALA A 7 4.481 -8.107 -11.224 1.00 44.41 H new ATOM 0 HB1 ALA A 7 2.392 -8.707 -12.402 1.00 45.11 H new ATOM 0 HB2 ALA A 7 2.105 -8.376 -10.677 1.00 45.11 H new ATOM 0 HB3 ALA A 7 1.673 -7.158 -11.901 1.00 45.11 H new ATOM 120 N ARG A 8 4.089 -5.461 -13.038 1.00 22.31 N ATOM 121 CA ARG A 8 4.479 -4.808 -14.281 1.00 53.45 C ATOM 122 C ARG A 8 5.877 -5.243 -14.709 1.00 43.44 C ATOM 123 O ARG A 8 6.213 -5.212 -15.892 1.00 43.25 O ATOM 124 CB ARG A 8 4.433 -3.287 -14.119 1.00 63.12 C ATOM 125 CG ARG A 8 3.164 -2.783 -13.452 1.00 31.41 C ATOM 126 CD ARG A 8 2.418 -1.802 -14.342 1.00 44.43 C ATOM 127 NE ARG A 8 1.684 -0.807 -13.565 1.00 44.42 N ATOM 128 CZ ARG A 8 0.895 0.113 -14.108 1.00 53.40 C ATOM 129 NH1 ARG A 8 0.737 0.164 -15.424 1.00 3.15 N ATOM 130 NH2 ARG A 8 0.260 0.985 -13.334 1.00 70.24 N ATOM 0 H ARG A 8 3.709 -4.831 -12.331 1.00 22.31 H new ATOM 0 HA ARG A 8 3.772 -5.106 -15.056 1.00 53.45 H new ATOM 0 HB2 ARG A 8 5.294 -2.967 -13.532 1.00 63.12 H new ATOM 0 HB3 ARG A 8 4.526 -2.823 -15.101 1.00 63.12 H new ATOM 0 HG2 ARG A 8 2.516 -3.627 -13.216 1.00 31.41 H new ATOM 0 HG3 ARG A 8 3.415 -2.300 -12.508 1.00 31.41 H new ATOM 0 HD2 ARG A 8 3.126 -1.298 -14.999 1.00 44.43 H new ATOM 0 HD3 ARG A 8 1.723 -2.348 -14.981 1.00 44.43 H new ATOM 0 HE ARG A 8 1.783 -0.819 -12.550 1.00 44.42 H new ATOM 0 HH11 ARG A 8 1.222 -0.505 -16.022 1.00 3.15 H new ATOM 0 HH12 ARG A 8 0.130 0.872 -15.838 1.00 3.15 H new ATOM 0 HH21 ARG A 8 0.378 0.949 -12.321 1.00 70.24 H new ATOM 0 HH22 ARG A 8 -0.346 1.691 -13.752 1.00 70.24 H new ATOM 144 N GLY A 9 6.689 -5.647 -13.737 1.00 62.42 N ATOM 145 CA GLY A 9 8.042 -6.082 -14.033 1.00 72.01 C ATOM 146 C GLY A 9 8.097 -7.058 -15.192 1.00 13.21 C ATOM 147 O GLY A 9 8.922 -6.914 -16.094 1.00 22.42 O ATOM 0 H GLY A 9 6.434 -5.681 -12.750 1.00 62.42 H new ATOM 0 HA2 GLY A 9 8.657 -5.213 -14.265 1.00 72.01 H new ATOM 0 HA3 GLY A 9 8.472 -6.550 -13.147 1.00 72.01 H new ATOM 151 N TRP A 10 7.218 -8.053 -15.167 1.00 54.22 N ATOM 152 CA TRP A 10 7.171 -9.057 -16.223 1.00 71.55 C ATOM 153 C TRP A 10 5.766 -9.173 -16.803 1.00 55.55 C ATOM 154 O TRP A 10 5.182 -8.182 -17.242 1.00 33.32 O ATOM 155 CB TRP A 10 7.626 -10.415 -15.685 1.00 45.31 C ATOM 156 CG TRP A 10 7.048 -10.746 -14.343 1.00 33.01 C ATOM 157 CD1 TRP A 10 6.084 -11.675 -14.073 1.00 21.24 C ATOM 158 CD2 TRP A 10 7.395 -10.149 -13.089 1.00 10.31 C ATOM 159 NE1 TRP A 10 5.811 -11.691 -12.726 1.00 22.50 N ATOM 160 CE2 TRP A 10 6.603 -10.765 -12.100 1.00 52.14 C ATOM 161 CE3 TRP A 10 8.299 -9.155 -12.704 1.00 62.14 C ATOM 162 CZ2 TRP A 10 6.688 -10.418 -10.755 1.00 5.41 C ATOM 163 CZ3 TRP A 10 8.383 -8.811 -11.369 1.00 32.34 C ATOM 164 CH2 TRP A 10 7.582 -9.441 -10.407 1.00 21.52 C ATOM 0 H TRP A 10 6.528 -8.186 -14.427 1.00 54.22 H new ATOM 0 HA TRP A 10 7.847 -8.743 -17.018 1.00 71.55 H new ATOM 0 HB2 TRP A 10 7.344 -11.192 -16.396 1.00 45.31 H new ATOM 0 HB3 TRP A 10 8.714 -10.425 -15.617 1.00 45.31 H new ATOM 0 HD1 TRP A 10 5.607 -12.304 -14.809 1.00 21.24 H new ATOM 0 HE1 TRP A 10 5.129 -12.295 -12.267 1.00 22.50 H new ATOM 0 HE3 TRP A 10 8.921 -8.664 -13.438 1.00 62.14 H new ATOM 0 HZ2 TRP A 10 6.071 -10.902 -10.012 1.00 5.41 H new ATOM 0 HZ3 TRP A 10 9.078 -8.044 -11.061 1.00 32.34 H new ATOM 0 HH2 TRP A 10 7.672 -9.150 -9.371 1.00 21.52 H new ATOM 175 N GLY A 11 5.227 -10.388 -16.803 1.00 20.32 N ATOM 176 CA GLY A 11 3.894 -10.609 -17.332 1.00 32.44 C ATOM 177 C GLY A 11 3.008 -11.375 -16.369 1.00 12.00 C ATOM 178 O GLY A 11 2.795 -10.945 -15.235 1.00 53.03 O ATOM 0 H GLY A 11 5.690 -11.224 -16.446 1.00 20.32 H new ATOM 0 HA2 GLY A 11 3.433 -9.648 -17.559 1.00 32.44 H new ATOM 0 HA3 GLY A 11 3.965 -11.158 -18.271 1.00 32.44 H new ATOM 182 N ARG A 12 2.489 -12.512 -16.821 1.00 51.23 N ATOM 183 CA ARG A 12 1.618 -13.337 -15.993 1.00 25.32 C ATOM 184 C ARG A 12 2.148 -14.765 -15.902 1.00 63.44 C ATOM 185 O ARG A 12 1.983 -15.437 -14.884 1.00 23.30 O ATOM 186 CB ARG A 12 0.197 -13.344 -16.558 1.00 60.22 C ATOM 187 CG ARG A 12 0.146 -13.386 -18.077 1.00 32.53 C ATOM 188 CD ARG A 12 -1.275 -13.583 -18.581 1.00 14.41 C ATOM 189 NE ARG A 12 -1.890 -12.322 -18.990 1.00 63.53 N ATOM 190 CZ ARG A 12 -3.128 -12.228 -19.463 1.00 4.34 C ATOM 191 NH1 ARG A 12 -3.879 -13.313 -19.584 1.00 34.01 N ATOM 192 NH2 ARG A 12 -3.616 -11.045 -19.814 1.00 71.12 N ATOM 0 H ARG A 12 2.657 -12.883 -17.756 1.00 51.23 H new ATOM 0 HA ARG A 12 1.600 -12.909 -14.991 1.00 25.32 H new ATOM 0 HB2 ARG A 12 -0.339 -14.206 -16.161 1.00 60.22 H new ATOM 0 HB3 ARG A 12 -0.328 -12.455 -16.210 1.00 60.22 H new ATOM 0 HG2 ARG A 12 0.551 -12.459 -18.482 1.00 32.53 H new ATOM 0 HG3 ARG A 12 0.778 -14.196 -18.441 1.00 32.53 H new ATOM 0 HD2 ARG A 12 -1.268 -14.273 -19.424 1.00 14.41 H new ATOM 0 HD3 ARG A 12 -1.877 -14.043 -17.797 1.00 14.41 H new ATOM 0 HE ARG A 12 -1.339 -11.468 -18.908 1.00 63.53 H new ATOM 0 HH11 ARG A 12 -3.507 -14.223 -19.314 1.00 34.01 H new ATOM 0 HH12 ARG A 12 -4.829 -13.238 -19.947 1.00 34.01 H new ATOM 0 HH21 ARG A 12 -3.041 -10.208 -19.721 1.00 71.12 H new ATOM 0 HH22 ARG A 12 -4.566 -10.973 -20.177 1.00 71.12 H new ATOM 206 N LYS A 13 2.785 -15.224 -16.975 1.00 2.43 N ATOM 207 CA LYS A 13 3.340 -16.571 -17.018 1.00 25.12 C ATOM 208 C LYS A 13 4.171 -16.857 -15.771 1.00 64.31 C ATOM 209 O LYS A 13 4.322 -18.010 -15.365 1.00 61.45 O ATOM 210 CB LYS A 13 4.202 -16.750 -18.270 1.00 31.10 C ATOM 211 CG LYS A 13 4.953 -15.494 -18.676 1.00 62.10 C ATOM 212 CD LYS A 13 5.964 -15.779 -19.774 1.00 61.41 C ATOM 213 CE LYS A 13 5.430 -15.379 -21.141 1.00 21.31 C ATOM 214 NZ LYS A 13 6.371 -14.478 -21.862 1.00 12.43 N ATOM 0 H LYS A 13 2.929 -14.682 -17.827 1.00 2.43 H new ATOM 0 HA LYS A 13 2.511 -17.278 -17.051 1.00 25.12 H new ATOM 0 HB2 LYS A 13 4.920 -17.552 -18.095 1.00 31.10 H new ATOM 0 HB3 LYS A 13 3.566 -17.066 -19.097 1.00 31.10 H new ATOM 0 HG2 LYS A 13 4.244 -14.740 -19.019 1.00 62.10 H new ATOM 0 HG3 LYS A 13 5.465 -15.078 -17.808 1.00 62.10 H new ATOM 0 HD2 LYS A 13 6.887 -15.236 -19.570 1.00 61.41 H new ATOM 0 HD3 LYS A 13 6.212 -16.840 -19.775 1.00 61.41 H new ATOM 0 HE2 LYS A 13 5.254 -16.274 -21.738 1.00 21.31 H new ATOM 0 HE3 LYS A 13 4.468 -14.880 -21.023 1.00 21.31 H new ATOM 0 HZ1 LYS A 13 5.971 -14.228 -22.789 1.00 12.43 H new ATOM 0 HZ2 LYS A 13 6.519 -13.613 -21.304 1.00 12.43 H new ATOM 0 HZ3 LYS A 13 7.281 -14.963 -21.997 1.00 12.43 H new ATOM 228 N CYS A 14 4.707 -15.802 -15.168 1.00 34.15 N ATOM 229 CA CYS A 14 5.522 -15.940 -13.966 1.00 31.51 C ATOM 230 C CYS A 14 4.645 -16.031 -12.721 1.00 51.43 C ATOM 231 O CYS A 14 3.695 -15.267 -12.544 1.00 64.12 O ATOM 232 CB CYS A 14 6.487 -14.761 -13.840 1.00 53.54 C ATOM 233 SG CYS A 14 8.220 -15.241 -13.656 1.00 1.24 S ATOM 0 H CYS A 14 4.592 -14.842 -15.492 1.00 34.15 H new ATOM 0 HA CYS A 14 6.097 -16.862 -14.051 1.00 31.51 H new ATOM 0 HB2 CYS A 14 6.388 -14.129 -14.722 1.00 53.54 H new ATOM 0 HB3 CYS A 14 6.195 -14.157 -12.981 1.00 53.54 H new ATOM 0 HG CYS A 14 8.976 -14.190 -13.772 1.00 1.24 H new ATOM 239 N PRO A 15 4.968 -16.987 -11.838 1.00 14.12 N ATOM 240 CA PRO A 15 4.221 -17.201 -10.595 1.00 12.33 C ATOM 241 C PRO A 15 4.426 -16.069 -9.593 1.00 61.32 C ATOM 242 O PRO A 15 3.513 -15.714 -8.846 1.00 63.22 O ATOM 243 CB PRO A 15 4.803 -18.508 -10.051 1.00 40.14 C ATOM 244 CG PRO A 15 6.174 -18.582 -10.631 1.00 14.34 C ATOM 245 CD PRO A 15 6.087 -17.933 -11.984 1.00 54.22 C ATOM 0 HA PRO A 15 3.145 -17.237 -10.768 1.00 12.33 H new ATOM 0 HB2 PRO A 15 4.834 -18.505 -8.961 1.00 40.14 H new ATOM 0 HB3 PRO A 15 4.200 -19.365 -10.350 1.00 40.14 H new ATOM 0 HG2 PRO A 15 6.894 -18.066 -9.996 1.00 14.34 H new ATOM 0 HG3 PRO A 15 6.507 -19.617 -10.715 1.00 14.34 H new ATOM 0 HD2 PRO A 15 7.014 -17.422 -12.245 1.00 54.22 H new ATOM 0 HD3 PRO A 15 5.895 -18.665 -12.769 1.00 54.22 H new ATOM 253 N LEU A 16 5.629 -15.506 -9.583 1.00 21.14 N ATOM 254 CA LEU A 16 5.954 -14.413 -8.672 1.00 64.35 C ATOM 255 C LEU A 16 4.744 -13.513 -8.448 1.00 52.22 C ATOM 256 O LEU A 16 4.324 -13.291 -7.312 1.00 40.23 O ATOM 257 CB LEU A 16 7.120 -13.592 -9.226 1.00 52.24 C ATOM 258 CG LEU A 16 8.004 -14.293 -10.258 1.00 44.51 C ATOM 259 CD1 LEU A 16 8.996 -13.312 -10.864 1.00 64.25 C ATOM 260 CD2 LEU A 16 8.733 -15.469 -9.625 1.00 4.43 C ATOM 0 H LEU A 16 6.395 -15.788 -10.195 1.00 21.14 H new ATOM 0 HA LEU A 16 6.244 -14.845 -7.714 1.00 64.35 H new ATOM 0 HB2 LEU A 16 6.717 -12.685 -9.678 1.00 52.24 H new ATOM 0 HB3 LEU A 16 7.748 -13.280 -8.391 1.00 52.24 H new ATOM 0 HG LEU A 16 7.367 -14.674 -11.056 1.00 44.51 H new ATOM 0 HD11 LEU A 16 9.617 -13.828 -11.596 1.00 64.25 H new ATOM 0 HD12 LEU A 16 8.454 -12.503 -11.354 1.00 64.25 H new ATOM 0 HD13 LEU A 16 9.629 -12.901 -10.077 1.00 64.25 H new ATOM 0 HD21 LEU A 16 9.357 -15.956 -10.374 1.00 4.43 H new ATOM 0 HD22 LEU A 16 9.359 -15.112 -8.808 1.00 4.43 H new ATOM 0 HD23 LEU A 16 8.005 -16.183 -9.239 1.00 4.43 H new ATOM 272 N PHE A 17 4.185 -12.998 -9.539 1.00 24.41 N ATOM 273 CA PHE A 17 3.022 -12.123 -9.462 1.00 13.14 C ATOM 274 C PHE A 17 1.914 -12.607 -10.393 1.00 42.11 C ATOM 275 O PHE A 17 0.976 -11.871 -10.695 1.00 12.24 O ATOM 276 CB PHE A 17 3.413 -10.687 -9.818 1.00 75.34 C ATOM 277 CG PHE A 17 4.016 -9.928 -8.672 1.00 12.34 C ATOM 278 CD1 PHE A 17 3.505 -8.696 -8.294 1.00 31.53 C ATOM 279 CD2 PHE A 17 5.094 -10.445 -7.972 1.00 2.31 C ATOM 280 CE1 PHE A 17 4.057 -7.995 -7.239 1.00 4.03 C ATOM 281 CE2 PHE A 17 5.651 -9.748 -6.916 1.00 34.01 C ATOM 282 CZ PHE A 17 5.132 -8.521 -6.550 1.00 24.24 C ATOM 0 H PHE A 17 4.519 -13.172 -10.487 1.00 24.41 H new ATOM 0 HA PHE A 17 2.648 -12.147 -8.439 1.00 13.14 H new ATOM 0 HB2 PHE A 17 4.124 -10.707 -10.644 1.00 75.34 H new ATOM 0 HB3 PHE A 17 2.529 -10.155 -10.171 1.00 75.34 H new ATOM 0 HD1 PHE A 17 2.665 -8.279 -8.831 1.00 31.53 H new ATOM 0 HD2 PHE A 17 5.504 -11.403 -8.254 1.00 2.31 H new ATOM 0 HE1 PHE A 17 3.648 -7.037 -6.954 1.00 4.03 H new ATOM 0 HE2 PHE A 17 6.491 -10.162 -6.378 1.00 34.01 H new ATOM 0 HZ PHE A 17 5.566 -7.974 -5.726 1.00 24.24 H new ATOM 292 N GLY A 18 2.032 -13.851 -10.846 1.00 71.43 N ATOM 293 CA GLY A 18 1.035 -14.413 -11.739 1.00 62.03 C ATOM 294 C GLY A 18 -0.335 -14.499 -11.098 1.00 14.32 C ATOM 295 O GLY A 18 -0.916 -15.580 -11.000 1.00 41.23 O ATOM 0 H GLY A 18 2.800 -14.480 -10.611 1.00 71.43 H new ATOM 0 HA2 GLY A 18 0.973 -13.803 -12.640 1.00 62.03 H new ATOM 0 HA3 GLY A 18 1.350 -15.409 -12.050 1.00 62.03 H new