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= -0.555 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.374 -6.426 -5.564 1.00 20.21 N ATOM 60 CA SER A 4 0.319 -7.153 -6.827 1.00 3.01 C ATOM 61 C SER A 4 0.549 -6.212 -8.006 1.00 11.24 C ATOM 62 O SER A 4 0.953 -6.640 -9.087 1.00 35.52 O ATOM 63 CB SER A 4 -1.031 -7.856 -6.977 1.00 31.32 C ATOM 64 OG SER A 4 -1.124 -8.972 -6.108 1.00 14.32 O ATOM 0 HA SER A 4 1.111 -7.901 -6.822 1.00 3.01 H new ATOM 0 HB2 SER A 4 -1.836 -7.154 -6.760 1.00 31.32 H new ATOM 0 HB3 SER A 4 -1.162 -8.182 -8.009 1.00 31.32 H new ATOM 0 HG SER A 4 -1.997 -9.403 -6.222 1.00 14.32 H new ATOM 70 N ARG A 5 0.289 -4.927 -7.788 1.00 55.10 N ATOM 71 CA ARG A 5 0.465 -3.924 -8.832 1.00 22.24 C ATOM 72 C ARG A 5 1.889 -3.955 -9.379 1.00 50.35 C ATOM 73 O ARG A 5 2.135 -3.561 -10.520 1.00 4.25 O ATOM 74 CB ARG A 5 0.146 -2.530 -8.288 1.00 61.23 C ATOM 75 CG ARG A 5 -1.328 -2.167 -8.370 1.00 23.54 C ATOM 76 CD ARG A 5 -1.534 -0.662 -8.322 1.00 12.41 C ATOM 77 NE ARG A 5 -2.005 -0.133 -9.599 1.00 43.04 N ATOM 78 CZ ARG A 5 -2.426 1.116 -9.768 1.00 23.42 C ATOM 79 NH1 ARG A 5 -2.434 1.959 -8.745 1.00 54.42 N ATOM 80 NH2 ARG A 5 -2.839 1.522 -10.961 1.00 43.54 N ATOM 0 H ARG A 5 -0.044 -4.556 -6.898 1.00 55.10 H new ATOM 0 HA ARG A 5 -0.224 -4.155 -9.645 1.00 22.24 H new ATOM 0 HB2 ARG A 5 0.468 -2.472 -7.248 1.00 61.23 H new ATOM 0 HB3 ARG A 5 0.725 -1.791 -8.843 1.00 61.23 H new ATOM 0 HG2 ARG A 5 -1.751 -2.564 -9.293 1.00 23.54 H new ATOM 0 HG3 ARG A 5 -1.866 -2.635 -7.546 1.00 23.54 H new ATOM 0 HD2 ARG A 5 -2.255 -0.420 -7.541 1.00 12.41 H new ATOM 0 HD3 ARG A 5 -0.596 -0.176 -8.052 1.00 12.41 H new ATOM 0 HE ARG A 5 -2.011 -0.757 -10.406 1.00 43.04 H new ATOM 0 HH11 ARG A 5 -2.117 1.649 -7.826 1.00 54.42 H new ATOM 0 HH12 ARG A 5 -2.757 2.917 -8.876 1.00 54.42 H new ATOM 0 HH21 ARG A 5 -2.834 0.875 -11.750 1.00 43.54 H new ATOM 0 HH22 ARG A 5 -3.162 2.481 -11.090 1.00 43.54 H new ATOM 94 N VAL A 6 2.823 -4.425 -8.559 1.00 43.21 N ATOM 95 CA VAL A 6 4.222 -4.507 -8.961 1.00 64.51 C ATOM 96 C VAL A 6 4.417 -5.540 -10.065 1.00 72.45 C ATOM 97 O VAL A 6 5.474 -5.603 -10.691 1.00 65.33 O ATOM 98 CB VAL A 6 5.128 -4.870 -7.769 1.00 44.43 C ATOM 99 CG1 VAL A 6 6.594 -4.728 -8.150 1.00 42.22 C ATOM 100 CG2 VAL A 6 4.796 -4.002 -6.565 1.00 33.02 C ATOM 0 H VAL A 6 2.636 -4.755 -7.612 1.00 43.21 H new ATOM 0 HA VAL A 6 4.502 -3.522 -9.335 1.00 64.51 H new ATOM 0 HB VAL A 6 4.946 -5.911 -7.500 1.00 44.43 H new ATOM 0 HG11 VAL A 6 7.219 -4.988 -7.296 1.00 42.22 H new ATOM 0 HG12 VAL A 6 6.820 -5.395 -8.982 1.00 42.22 H new ATOM 0 HG13 VAL A 6 6.795 -3.698 -8.446 1.00 42.22 H new ATOM 0 HG21 VAL A 6 5.445 -4.272 -5.732 1.00 33.02 H new ATOM 0 HG22 VAL A 6 4.949 -2.953 -6.819 1.00 33.02 H new ATOM 0 HG23 VAL A 6 3.756 -4.158 -6.280 1.00 33.02 H new ATOM 110 N ALA A 7 3.388 -6.349 -10.300 1.00 2.42 N ATOM 111 CA ALA A 7 3.445 -7.378 -11.331 1.00 14.44 C ATOM 112 C ALA A 7 3.907 -6.796 -12.662 1.00 52.13 C ATOM 113 O ALA A 7 4.418 -7.515 -13.521 1.00 34.32 O ATOM 114 CB ALA A 7 2.085 -8.043 -11.487 1.00 24.54 C ATOM 0 H ALA A 7 2.505 -6.311 -9.790 1.00 2.42 H new ATOM 0 HA ALA A 7 4.172 -8.129 -11.021 1.00 14.44 H new ATOM 0 HB1 ALA A 7 2.141 -8.809 -12.260 1.00 24.54 H new ATOM 0 HB2 ALA A 7 1.794 -8.501 -10.542 1.00 24.54 H new ATOM 0 HB3 ALA A 7 1.345 -7.295 -11.771 1.00 24.54 H new ATOM 120 N ARG A 8 3.723 -5.490 -12.828 1.00 25.03 N ATOM 121 CA ARG A 8 4.120 -4.812 -14.056 1.00 62.42 C ATOM 122 C ARG A 8 5.545 -5.190 -14.450 1.00 23.15 C ATOM 123 O ARG A 8 5.911 -5.136 -15.623 1.00 4.12 O ATOM 124 CB ARG A 8 4.012 -3.296 -13.885 1.00 73.12 C ATOM 125 CG ARG A 8 2.712 -2.848 -13.237 1.00 41.41 C ATOM 126 CD ARG A 8 1.954 -1.874 -14.125 1.00 52.41 C ATOM 127 NE ARG A 8 1.370 -2.535 -15.289 1.00 43.23 N ATOM 128 CZ ARG A 8 0.763 -1.885 -16.276 1.00 43.01 C ATOM 129 NH1 ARG A 8 0.661 -0.564 -16.240 1.00 2.41 N ATOM 130 NH2 ARG A 8 0.257 -2.557 -17.302 1.00 63.12 N ATOM 0 H ARG A 8 3.301 -4.880 -12.127 1.00 25.03 H new ATOM 0 HA ARG A 8 3.445 -5.130 -14.851 1.00 62.42 H new ATOM 0 HB2 ARG A 8 4.849 -2.946 -13.281 1.00 73.12 H new ATOM 0 HB3 ARG A 8 4.104 -2.821 -14.862 1.00 73.12 H new ATOM 0 HG2 ARG A 8 2.087 -3.718 -13.033 1.00 41.41 H new ATOM 0 HG3 ARG A 8 2.926 -2.377 -12.278 1.00 41.41 H new ATOM 0 HD2 ARG A 8 1.164 -1.395 -13.546 1.00 52.41 H new ATOM 0 HD3 ARG A 8 2.629 -1.085 -14.457 1.00 52.41 H new ATOM 0 HE ARG A 8 1.432 -3.551 -15.347 1.00 43.23 H new ATOM 0 HH11 ARG A 8 1.049 -0.044 -15.453 1.00 2.41 H new ATOM 0 HH12 ARG A 8 0.194 -0.068 -16.999 1.00 2.41 H new ATOM 0 HH21 ARG A 8 0.334 -3.574 -17.334 1.00 63.12 H new ATOM 0 HH22 ARG A 8 -0.209 -2.057 -18.059 1.00 63.12 H new ATOM 144 N GLY A 9 6.346 -5.573 -13.459 1.00 53.40 N ATOM 145 CA GLY A 9 7.721 -5.953 -13.722 1.00 4.23 C ATOM 146 C GLY A 9 7.845 -6.915 -14.887 1.00 14.15 C ATOM 147 O GLY A 9 8.687 -6.731 -15.765 1.00 54.15 O ATOM 0 H GLY A 9 6.066 -5.627 -12.480 1.00 53.40 H new ATOM 0 HA2 GLY A 9 8.308 -5.059 -13.930 1.00 4.23 H new ATOM 0 HA3 GLY A 9 8.145 -6.412 -12.829 1.00 4.23 H new ATOM 151 N TRP A 10 7.005 -7.944 -14.893 1.00 2.11 N ATOM 152 CA TRP A 10 7.025 -8.940 -15.958 1.00 43.12 C ATOM 153 C TRP A 10 5.641 -9.104 -16.576 1.00 21.41 C ATOM 154 O TRP A 10 5.031 -8.134 -17.022 1.00 13.22 O ATOM 155 CB TRP A 10 7.520 -10.283 -15.419 1.00 72.22 C ATOM 156 CG TRP A 10 6.920 -10.649 -14.095 1.00 62.02 C ATOM 157 CD1 TRP A 10 5.987 -11.618 -13.858 1.00 1.44 C ATOM 158 CD2 TRP A 10 7.211 -10.050 -12.828 1.00 3.02 C ATOM 159 NE1 TRP A 10 5.681 -11.657 -12.519 1.00 14.33 N ATOM 160 CE2 TRP A 10 6.419 -10.706 -11.865 1.00 52.43 C ATOM 161 CE3 TRP A 10 8.066 -9.025 -12.412 1.00 35.30 C ATOM 162 CZ2 TRP A 10 6.456 -10.367 -10.515 1.00 61.43 C ATOM 163 CZ3 TRP A 10 8.101 -8.691 -11.072 1.00 2.42 C ATOM 164 CH2 TRP A 10 7.301 -9.360 -10.136 1.00 64.32 C ATOM 0 H TRP A 10 6.302 -8.110 -14.173 1.00 2.11 H new ATOM 0 HA TRP A 10 7.709 -8.594 -16.733 1.00 43.12 H new ATOM 0 HB2 TRP A 10 7.289 -11.064 -16.143 1.00 72.22 H new ATOM 0 HB3 TRP A 10 8.605 -10.250 -15.321 1.00 72.22 H new ATOM 0 HD1 TRP A 10 5.554 -12.259 -14.612 1.00 1.44 H new ATOM 0 HE1 TRP A 10 5.012 -12.292 -12.082 1.00 14.33 H new ATOM 0 HE3 TRP A 10 8.688 -8.504 -13.125 1.00 35.30 H new ATOM 0 HZ2 TRP A 10 5.839 -10.881 -9.792 1.00 61.43 H new ATOM 0 HZ3 TRP A 10 8.757 -7.900 -10.740 1.00 2.42 H new ATOM 0 HH2 TRP A 10 7.352 -9.075 -9.095 1.00 64.32 H new ATOM 175 N GLY A 11 5.151 -10.340 -16.599 1.00 33.13 N ATOM 176 CA GLY A 11 3.841 -10.608 -17.164 1.00 63.31 C ATOM 177 C GLY A 11 2.961 -11.415 -16.231 1.00 31.23 C ATOM 178 O GLY A 11 2.703 -11.003 -15.100 1.00 33.55 O ATOM 0 H GLY A 11 5.638 -11.160 -16.237 1.00 33.13 H new ATOM 0 HA2 GLY A 11 3.349 -9.664 -17.396 1.00 63.31 H new ATOM 0 HA3 GLY A 11 3.958 -11.146 -18.105 1.00 63.31 H new ATOM 182 N ARG A 12 2.497 -12.567 -16.705 1.00 43.11 N ATOM 183 CA ARG A 12 1.638 -13.432 -15.906 1.00 1.02 C ATOM 184 C ARG A 12 2.220 -14.840 -15.812 1.00 52.53 C ATOM 185 O ARG A 12 2.054 -15.526 -14.804 1.00 22.03 O ATOM 186 CB ARG A 12 0.233 -13.488 -16.508 1.00 61.21 C ATOM 187 CG ARG A 12 0.223 -13.521 -18.028 1.00 13.13 C ATOM 188 CD ARG A 12 0.069 -12.126 -18.614 1.00 22.12 C ATOM 189 NE ARG A 12 -1.194 -11.969 -19.329 1.00 71.15 N ATOM 190 CZ ARG A 12 -1.612 -10.815 -19.838 1.00 60.54 C ATOM 191 NH1 ARG A 12 -0.870 -9.724 -19.711 1.00 54.34 N ATOM 192 NH2 ARG A 12 -2.774 -10.752 -20.477 1.00 23.45 N ATOM 0 H ARG A 12 2.702 -12.923 -17.639 1.00 43.11 H new ATOM 0 HA ARG A 12 1.579 -13.015 -14.901 1.00 1.02 H new ATOM 0 HB2 ARG A 12 -0.280 -14.372 -16.130 1.00 61.21 H new ATOM 0 HB3 ARG A 12 -0.334 -12.621 -16.168 1.00 61.21 H new ATOM 0 HG2 ARG A 12 1.149 -13.969 -18.389 1.00 13.13 H new ATOM 0 HG3 ARG A 12 -0.594 -14.155 -18.374 1.00 13.13 H new ATOM 0 HD2 ARG A 12 0.126 -11.388 -17.814 1.00 22.12 H new ATOM 0 HD3 ARG A 12 0.897 -11.925 -19.293 1.00 22.12 H new ATOM 0 HE ARG A 12 -1.788 -12.790 -19.444 1.00 71.15 H new ATOM 0 HH11 ARG A 12 0.024 -9.769 -19.222 1.00 54.34 H new ATOM 0 HH12 ARG A 12 -1.193 -8.839 -20.103 1.00 54.34 H new ATOM 0 HH21 ARG A 12 -3.347 -11.590 -20.578 1.00 23.45 H new ATOM 0 HH22 ARG A 12 -3.094 -9.866 -20.867 1.00 23.45 H new ATOM 206 N LYS A 13 2.902 -15.264 -16.871 1.00 14.21 N ATOM 207 CA LYS A 13 3.509 -16.589 -16.910 1.00 1.35 C ATOM 208 C LYS A 13 4.317 -16.854 -15.643 1.00 61.02 C ATOM 209 O LYS A 13 4.501 -18.004 -15.242 1.00 72.05 O ATOM 210 CB LYS A 13 4.410 -16.724 -18.139 1.00 53.35 C ATOM 211 CG LYS A 13 5.126 -15.438 -18.513 1.00 4.43 C ATOM 212 CD LYS A 13 6.176 -15.675 -19.586 1.00 34.23 C ATOM 213 CE LYS A 13 5.658 -15.298 -20.965 1.00 55.21 C ATOM 214 NZ LYS A 13 6.607 -14.408 -21.690 1.00 34.02 N ATOM 0 H LYS A 13 3.048 -14.709 -17.714 1.00 14.21 H new ATOM 0 HA LYS A 13 2.709 -17.326 -16.971 1.00 1.35 H new ATOM 0 HB2 LYS A 13 5.151 -17.501 -17.952 1.00 53.35 H new ATOM 0 HB3 LYS A 13 3.808 -17.054 -18.986 1.00 53.35 H new ATOM 0 HG2 LYS A 13 4.400 -14.707 -18.868 1.00 4.43 H new ATOM 0 HG3 LYS A 13 5.599 -15.013 -17.628 1.00 4.43 H new ATOM 0 HD2 LYS A 13 7.068 -15.091 -19.359 1.00 34.23 H new ATOM 0 HD3 LYS A 13 6.472 -16.724 -19.582 1.00 34.23 H new ATOM 0 HE2 LYS A 13 5.490 -16.203 -21.550 1.00 55.21 H new ATOM 0 HE3 LYS A 13 4.694 -14.798 -20.867 1.00 55.21 H new ATOM 0 HZ1 LYS A 13 6.218 -14.174 -22.625 1.00 34.02 H new ATOM 0 HZ2 LYS A 13 6.748 -13.534 -21.145 1.00 34.02 H new ATOM 0 HZ3 LYS A 13 7.519 -14.894 -21.807 1.00 34.02 H new ATOM 228 N CYS A 14 4.796 -15.785 -15.018 1.00 14.55 N ATOM 229 CA CYS A 14 5.584 -15.902 -13.796 1.00 35.34 C ATOM 230 C CYS A 14 4.678 -16.034 -12.575 1.00 70.45 C ATOM 231 O CYS A 14 3.697 -15.307 -12.418 1.00 3.01 O ATOM 232 CB CYS A 14 6.500 -14.689 -13.636 1.00 44.34 C ATOM 233 SG CYS A 14 8.245 -15.106 -13.411 1.00 62.22 S ATOM 0 H CYS A 14 4.653 -14.827 -15.337 1.00 14.55 H new ATOM 0 HA CYS A 14 6.195 -16.802 -13.873 1.00 35.34 H new ATOM 0 HB2 CYS A 14 6.400 -14.053 -14.516 1.00 44.34 H new ATOM 0 HB3 CYS A 14 6.164 -14.104 -12.780 1.00 44.34 H new ATOM 0 HG CYS A 14 8.964 -14.026 -13.499 1.00 62.22 H new ATOM 239 N PRO A 15 5.012 -16.986 -11.691 1.00 74.00 N ATOM 240 CA PRO A 15 4.241 -17.237 -10.470 1.00 34.02 C ATOM 241 C PRO A 15 4.379 -16.108 -9.455 1.00 14.43 C ATOM 242 O PRO A 15 3.435 -15.793 -8.728 1.00 71.22 O ATOM 243 CB PRO A 15 4.855 -18.527 -9.921 1.00 61.22 C ATOM 244 CG PRO A 15 6.242 -18.547 -10.464 1.00 42.23 C ATOM 245 CD PRO A 15 6.167 -17.890 -11.815 1.00 5.11 C ATOM 0 HA PRO A 15 3.172 -17.309 -10.671 1.00 34.02 H new ATOM 0 HB2 PRO A 15 4.856 -18.532 -8.831 1.00 61.22 H new ATOM 0 HB3 PRO A 15 4.291 -19.402 -10.243 1.00 61.22 H new ATOM 0 HG2 PRO A 15 6.926 -18.011 -9.807 1.00 42.23 H new ATOM 0 HG3 PRO A 15 6.614 -19.568 -10.547 1.00 42.23 H new ATOM 0 HD2 PRO A 15 7.081 -17.344 -12.048 1.00 5.11 H new ATOM 0 HD3 PRO A 15 6.021 -18.621 -12.610 1.00 5.11 H new ATOM 253 N LEU A 16 5.559 -15.500 -9.409 1.00 62.34 N ATOM 254 CA LEU A 16 5.821 -14.404 -8.483 1.00 33.21 C ATOM 255 C LEU A 16 4.573 -13.550 -8.283 1.00 73.25 C ATOM 256 O LEU A 16 4.116 -13.353 -7.157 1.00 42.12 O ATOM 257 CB LEU A 16 6.969 -13.536 -9.000 1.00 22.20 C ATOM 258 CG LEU A 16 7.905 -14.195 -10.014 1.00 31.41 C ATOM 259 CD1 LEU A 16 8.876 -13.175 -10.586 1.00 41.34 C ATOM 260 CD2 LEU A 16 8.659 -15.350 -9.371 1.00 64.22 C ATOM 0 H LEU A 16 6.350 -15.748 -10.003 1.00 62.34 H new ATOM 0 HA LEU A 16 6.103 -14.833 -7.522 1.00 33.21 H new ATOM 0 HB2 LEU A 16 6.545 -12.641 -9.455 1.00 22.20 H new ATOM 0 HB3 LEU A 16 7.563 -13.208 -8.147 1.00 22.20 H new ATOM 0 HG LEU A 16 7.303 -14.591 -10.832 1.00 31.41 H new ATOM 0 HD11 LEU A 16 9.534 -13.663 -11.305 1.00 41.34 H new ATOM 0 HD12 LEU A 16 8.319 -12.381 -11.084 1.00 41.34 H new ATOM 0 HD13 LEU A 16 9.473 -12.749 -9.780 1.00 41.34 H new ATOM 0 HD21 LEU A 16 9.320 -15.807 -10.107 1.00 64.22 H new ATOM 0 HD22 LEU A 16 9.250 -14.978 -8.534 1.00 64.22 H new ATOM 0 HD23 LEU A 16 7.948 -16.093 -9.011 1.00 64.22 H new ATOM 272 N PHE A 17 4.024 -13.047 -9.384 1.00 71.54 N ATOM 273 CA PHE A 17 2.827 -12.216 -9.331 1.00 4.41 C ATOM 274 C PHE A 17 1.762 -12.733 -10.293 1.00 32.14 C ATOM 275 O PHE A 17 0.804 -12.030 -10.612 1.00 43.13 O ATOM 276 CB PHE A 17 3.174 -10.764 -9.669 1.00 61.21 C ATOM 277 CG PHE A 17 3.721 -9.991 -8.503 1.00 61.22 C ATOM 278 CD1 PHE A 17 3.159 -8.780 -8.133 1.00 45.24 C ATOM 279 CD2 PHE A 17 4.797 -10.476 -7.777 1.00 42.13 C ATOM 280 CE1 PHE A 17 3.660 -8.066 -7.061 1.00 21.13 C ATOM 281 CE2 PHE A 17 5.302 -9.767 -6.704 1.00 12.14 C ATOM 282 CZ PHE A 17 4.733 -8.560 -6.346 1.00 24.04 C ATOM 0 H PHE A 17 4.389 -13.201 -10.324 1.00 71.54 H new ATOM 0 HA PHE A 17 2.428 -12.261 -8.318 1.00 4.41 H new ATOM 0 HB2 PHE A 17 3.905 -10.752 -10.477 1.00 61.21 H new ATOM 0 HB3 PHE A 17 2.280 -10.262 -10.040 1.00 61.21 H new ATOM 0 HD1 PHE A 17 2.319 -8.389 -8.689 1.00 45.24 H new ATOM 0 HD2 PHE A 17 5.246 -11.419 -8.053 1.00 42.13 H new ATOM 0 HE1 PHE A 17 3.213 -7.123 -6.783 1.00 21.13 H new ATOM 0 HE2 PHE A 17 6.141 -10.156 -6.146 1.00 12.14 H new ATOM 0 HZ PHE A 17 5.127 -8.004 -5.508 1.00 24.04 H new ATOM 292 N GLY A 18 1.937 -13.969 -10.751 1.00 54.12 N ATOM 293 CA GLY A 18 0.984 -14.560 -11.672 1.00 74.22 C ATOM 294 C GLY A 18 0.858 -16.060 -11.493 1.00 32.04 C ATOM 295 O GLY A 18 0.445 -16.769 -12.410 1.00 62.22 O ATOM 0 H GLY A 18 2.721 -14.571 -10.501 1.00 54.12 H new ATOM 0 HA2 GLY A 18 0.008 -14.097 -11.527 1.00 74.22 H new ATOM 0 HA3 GLY A 18 1.291 -14.344 -12.695 1.00 74.22 H new