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= -0.569 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.141 -6.296 -5.668 1.00 32.10 N ATOM 60 CA SER A 4 0.078 -7.074 -6.900 1.00 44.41 C ATOM 61 C SER A 4 0.293 -6.180 -8.118 1.00 11.22 C ATOM 62 O SER A 4 0.716 -6.645 -9.176 1.00 63.10 O ATOM 63 CB SER A 4 -1.270 -7.789 -7.009 1.00 42.51 C ATOM 64 OG SER A 4 -1.376 -8.826 -6.049 1.00 51.34 O ATOM 0 HA SER A 4 0.874 -7.818 -6.872 1.00 44.41 H new ATOM 0 HB2 SER A 4 -2.078 -7.072 -6.865 1.00 42.51 H new ATOM 0 HB3 SER A 4 -1.386 -8.203 -8.011 1.00 42.51 H new ATOM 0 HG SER A 4 -2.247 -9.266 -6.138 1.00 51.34 H new ATOM 70 N ARG A 5 -0.003 -4.894 -7.959 1.00 42.24 N ATOM 71 CA ARG A 5 0.156 -3.934 -9.045 1.00 60.03 C ATOM 72 C ARG A 5 1.575 -3.976 -9.605 1.00 1.34 C ATOM 73 O ARG A 5 1.805 -3.649 -10.769 1.00 74.22 O ATOM 74 CB ARG A 5 -0.170 -2.521 -8.558 1.00 31.35 C ATOM 75 CG ARG A 5 -0.952 -1.694 -9.565 1.00 70.40 C ATOM 76 CD ARG A 5 -2.047 -0.883 -8.890 1.00 4.21 C ATOM 77 NE ARG A 5 -3.280 -1.650 -8.735 1.00 1.50 N ATOM 78 CZ ARG A 5 -4.464 -1.097 -8.495 1.00 4.31 C ATOM 79 NH1 ARG A 5 -4.574 0.220 -8.383 1.00 62.14 N ATOM 80 NH2 ARG A 5 -5.541 -1.861 -8.367 1.00 25.25 N ATOM 0 H ARG A 5 -0.354 -4.493 -7.089 1.00 42.24 H new ATOM 0 HA ARG A 5 -0.538 -4.206 -9.840 1.00 60.03 H new ATOM 0 HB2 ARG A 5 -0.743 -2.588 -7.633 1.00 31.35 H new ATOM 0 HB3 ARG A 5 0.760 -2.004 -8.320 1.00 31.35 H new ATOM 0 HG2 ARG A 5 -0.273 -1.023 -10.092 1.00 70.40 H new ATOM 0 HG3 ARG A 5 -1.394 -2.352 -10.313 1.00 70.40 H new ATOM 0 HD2 ARG A 5 -1.701 -0.551 -7.911 1.00 4.21 H new ATOM 0 HD3 ARG A 5 -2.249 0.013 -9.477 1.00 4.21 H new ATOM 0 HE ARG A 5 -3.229 -2.666 -8.815 1.00 1.50 H new ATOM 0 HH11 ARG A 5 -3.748 0.811 -8.481 1.00 62.14 H new ATOM 0 HH12 ARG A 5 -5.484 0.642 -8.199 1.00 62.14 H new ATOM 0 HH21 ARG A 5 -5.461 -2.874 -8.453 1.00 25.25 H new ATOM 0 HH22 ARG A 5 -6.449 -1.435 -8.183 1.00 25.25 H new ATOM 94 N VAL A 6 2.525 -4.379 -8.766 1.00 75.12 N ATOM 95 CA VAL A 6 3.921 -4.464 -9.176 1.00 61.24 C ATOM 96 C VAL A 6 4.106 -5.492 -10.287 1.00 50.11 C ATOM 97 O VAL A 6 5.133 -5.510 -10.965 1.00 31.41 O ATOM 98 CB VAL A 6 4.832 -4.835 -7.992 1.00 25.44 C ATOM 99 CG1 VAL A 6 6.295 -4.651 -8.365 1.00 4.44 C ATOM 100 CG2 VAL A 6 4.477 -4.006 -6.767 1.00 23.45 C ATOM 0 H VAL A 6 2.352 -4.652 -7.798 1.00 75.12 H new ATOM 0 HA VAL A 6 4.203 -3.478 -9.546 1.00 61.24 H new ATOM 0 HB VAL A 6 4.674 -5.886 -7.750 1.00 25.44 H new ATOM 0 HG11 VAL A 6 6.923 -4.918 -7.515 1.00 4.44 H new ATOM 0 HG12 VAL A 6 6.538 -5.293 -9.212 1.00 4.44 H new ATOM 0 HG13 VAL A 6 6.473 -3.610 -8.635 1.00 4.44 H new ATOM 0 HG21 VAL A 6 5.131 -4.281 -5.939 1.00 23.45 H new ATOM 0 HG22 VAL A 6 4.605 -2.948 -6.994 1.00 23.45 H new ATOM 0 HG23 VAL A 6 3.440 -4.194 -6.488 1.00 23.45 H new ATOM 110 N ALA A 7 3.104 -6.346 -10.468 1.00 60.12 N ATOM 111 CA ALA A 7 3.155 -7.376 -11.499 1.00 12.33 C ATOM 112 C ALA A 7 3.533 -6.781 -12.851 1.00 55.10 C ATOM 113 O ALA A 7 4.040 -7.481 -13.728 1.00 0.34 O ATOM 114 CB ALA A 7 1.818 -8.096 -11.592 1.00 13.25 C ATOM 0 H ALA A 7 2.247 -6.345 -9.914 1.00 60.12 H new ATOM 0 HA ALA A 7 3.924 -8.096 -11.221 1.00 12.33 H new ATOM 0 HB1 ALA A 7 1.870 -8.862 -12.366 1.00 13.25 H new ATOM 0 HB2 ALA A 7 1.589 -8.563 -10.634 1.00 13.25 H new ATOM 0 HB3 ALA A 7 1.036 -7.380 -11.843 1.00 13.25 H new ATOM 120 N ARG A 8 3.281 -5.486 -13.014 1.00 21.13 N ATOM 121 CA ARG A 8 3.593 -4.798 -14.261 1.00 2.05 C ATOM 122 C ARG A 8 5.022 -5.099 -14.705 1.00 13.23 C ATOM 123 O ARG A 8 5.344 -5.018 -15.889 1.00 64.41 O ATOM 124 CB ARG A 8 3.406 -3.289 -14.095 1.00 43.45 C ATOM 125 CG ARG A 8 3.982 -2.742 -12.799 1.00 54.22 C ATOM 126 CD ARG A 8 4.888 -1.547 -13.052 1.00 54.01 C ATOM 127 NE ARG A 8 5.694 -1.214 -11.881 1.00 14.42 N ATOM 128 CZ ARG A 8 6.732 -1.935 -11.474 1.00 20.12 C ATOM 129 NH1 ARG A 8 7.089 -3.024 -12.140 1.00 72.33 N ATOM 130 NH2 ARG A 8 7.416 -1.567 -10.398 1.00 63.11 N ATOM 0 H ARG A 8 2.862 -4.892 -12.298 1.00 21.13 H new ATOM 0 HA ARG A 8 2.909 -5.160 -15.028 1.00 2.05 H new ATOM 0 HB2 ARG A 8 3.876 -2.779 -14.935 1.00 43.45 H new ATOM 0 HB3 ARG A 8 2.342 -3.057 -14.136 1.00 43.45 H new ATOM 0 HG2 ARG A 8 3.170 -2.450 -12.134 1.00 54.22 H new ATOM 0 HG3 ARG A 8 4.544 -3.525 -12.291 1.00 54.22 H new ATOM 0 HD2 ARG A 8 5.545 -1.762 -13.895 1.00 54.01 H new ATOM 0 HD3 ARG A 8 4.282 -0.685 -13.332 1.00 54.01 H new ATOM 0 HE ARG A 8 5.446 -0.382 -11.346 1.00 14.42 H new ATOM 0 HH11 ARG A 8 6.566 -3.310 -12.968 1.00 72.33 H new ATOM 0 HH12 ARG A 8 7.887 -3.576 -11.825 1.00 72.33 H new ATOM 0 HH21 ARG A 8 7.144 -0.730 -9.883 1.00 63.11 H new ATOM 0 HH22 ARG A 8 8.213 -2.122 -10.086 1.00 63.11 H new ATOM 144 N GLY A 9 5.874 -5.446 -13.745 1.00 1.53 N ATOM 145 CA GLY A 9 7.258 -5.752 -14.057 1.00 32.34 C ATOM 146 C GLY A 9 7.390 -6.723 -15.213 1.00 71.03 C ATOM 147 O GLY A 9 8.194 -6.511 -16.121 1.00 21.31 O ATOM 0 H GLY A 9 5.631 -5.521 -12.757 1.00 1.53 H new ATOM 0 HA2 GLY A 9 7.785 -4.829 -14.299 1.00 32.34 H new ATOM 0 HA3 GLY A 9 7.741 -6.173 -13.176 1.00 32.34 H new ATOM 151 N TRP A 10 6.600 -7.790 -15.181 1.00 25.45 N ATOM 152 CA TRP A 10 6.634 -8.799 -16.234 1.00 44.51 C ATOM 153 C TRP A 10 5.242 -9.033 -16.808 1.00 75.11 C ATOM 154 O TRP A 10 4.574 -8.097 -17.246 1.00 5.42 O ATOM 155 CB TRP A 10 7.205 -10.111 -15.694 1.00 74.12 C ATOM 156 CG TRP A 10 6.664 -10.484 -14.347 1.00 30.00 C ATOM 157 CD1 TRP A 10 5.780 -11.487 -14.068 1.00 23.15 C ATOM 158 CD2 TRP A 10 6.971 -9.857 -13.097 1.00 14.01 C ATOM 159 NE1 TRP A 10 5.519 -11.521 -12.719 1.00 22.31 N ATOM 160 CE2 TRP A 10 6.238 -10.532 -12.101 1.00 73.13 C ATOM 161 CE3 TRP A 10 7.794 -8.792 -12.721 1.00 64.54 C ATOM 162 CZ2 TRP A 10 6.305 -10.175 -10.757 1.00 74.02 C ATOM 163 CZ3 TRP A 10 7.859 -8.439 -11.387 1.00 64.11 C ATOM 164 CH2 TRP A 10 7.119 -9.129 -10.418 1.00 10.01 C ATOM 0 H TRP A 10 5.928 -7.979 -14.437 1.00 25.45 H new ATOM 0 HA TRP A 10 7.279 -8.433 -17.033 1.00 44.51 H new ATOM 0 HB2 TRP A 10 6.986 -10.912 -16.400 1.00 74.12 H new ATOM 0 HB3 TRP A 10 8.290 -10.028 -15.632 1.00 74.12 H new ATOM 0 HD1 TRP A 10 5.350 -12.155 -14.799 1.00 23.15 H new ATOM 0 HE1 TRP A 10 4.891 -12.177 -12.253 1.00 22.31 H new ATOM 0 HE3 TRP A 10 8.369 -8.254 -13.460 1.00 64.54 H new ATOM 0 HZ2 TRP A 10 5.735 -10.705 -10.009 1.00 74.02 H new ATOM 0 HZ3 TRP A 10 8.491 -7.617 -11.086 1.00 64.11 H new ATOM 0 HH2 TRP A 10 7.193 -8.829 -9.383 1.00 10.01 H new ATOM 175 N GLY A 11 4.808 -10.290 -16.803 1.00 14.00 N ATOM 176 CA GLY A 11 3.496 -10.624 -17.326 1.00 13.00 C ATOM 177 C GLY A 11 2.684 -11.466 -16.362 1.00 24.34 C ATOM 178 O GLY A 11 2.437 -11.058 -15.227 1.00 25.23 O ATOM 0 H GLY A 11 5.342 -11.083 -16.446 1.00 14.00 H new ATOM 0 HA2 GLY A 11 2.952 -9.706 -17.548 1.00 13.00 H new ATOM 0 HA3 GLY A 11 3.610 -11.163 -18.267 1.00 13.00 H new ATOM 182 N ARG A 12 2.267 -12.644 -16.814 1.00 23.31 N ATOM 183 CA ARG A 12 1.476 -13.545 -15.984 1.00 3.21 C ATOM 184 C ARG A 12 2.133 -14.919 -15.894 1.00 62.22 C ATOM 185 O ARG A 12 2.029 -15.604 -14.877 1.00 33.34 O ATOM 186 CB ARG A 12 0.060 -13.680 -16.547 1.00 24.21 C ATOM 187 CG ARG A 12 0.011 -13.731 -18.065 1.00 51.32 C ATOM 188 CD ARG A 12 -1.414 -13.891 -18.571 1.00 71.41 C ATOM 189 NE ARG A 12 -1.712 -12.976 -19.669 1.00 44.32 N ATOM 190 CZ ARG A 12 -1.892 -11.669 -19.509 1.00 23.55 C ATOM 191 NH1 ARG A 12 -1.805 -11.128 -18.301 1.00 65.52 N ATOM 192 NH2 ARG A 12 -2.159 -10.901 -20.557 1.00 32.40 N ATOM 0 H ARG A 12 2.464 -12.997 -17.751 1.00 23.31 H new ATOM 0 HA ARG A 12 1.422 -13.121 -14.981 1.00 3.21 H new ATOM 0 HB2 ARG A 12 -0.396 -14.585 -16.147 1.00 24.21 H new ATOM 0 HB3 ARG A 12 -0.541 -12.840 -16.200 1.00 24.21 H new ATOM 0 HG2 ARG A 12 0.444 -12.818 -18.475 1.00 51.32 H new ATOM 0 HG3 ARG A 12 0.621 -14.561 -18.422 1.00 51.32 H new ATOM 0 HD2 ARG A 12 -1.567 -14.918 -18.903 1.00 71.41 H new ATOM 0 HD3 ARG A 12 -2.111 -13.714 -17.752 1.00 71.41 H new ATOM 0 HE ARG A 12 -1.786 -13.361 -20.611 1.00 44.32 H new ATOM 0 HH11 ARG A 12 -1.600 -11.715 -17.493 1.00 65.52 H new ATOM 0 HH12 ARG A 12 -1.943 -10.125 -18.180 1.00 65.52 H new ATOM 0 HH21 ARG A 12 -2.226 -11.313 -21.487 1.00 32.40 H new ATOM 0 HH22 ARG A 12 -2.297 -9.898 -20.432 1.00 32.40 H new ATOM 206 N LYS A 13 2.810 -15.317 -16.966 1.00 50.23 N ATOM 207 CA LYS A 13 3.485 -16.608 -17.010 1.00 30.50 C ATOM 208 C LYS A 13 4.340 -16.818 -15.764 1.00 73.21 C ATOM 209 O LYS A 13 4.595 -17.953 -15.359 1.00 0.11 O ATOM 210 CB LYS A 13 4.358 -16.709 -18.263 1.00 53.20 C ATOM 211 CG LYS A 13 4.998 -15.391 -18.666 1.00 33.53 C ATOM 212 CD LYS A 13 6.029 -15.585 -19.765 1.00 20.45 C ATOM 213 CE LYS A 13 5.452 -15.260 -21.134 1.00 4.11 C ATOM 214 NZ LYS A 13 6.279 -14.256 -21.859 1.00 40.14 N ATOM 0 H LYS A 13 2.906 -14.763 -17.817 1.00 50.23 H new ATOM 0 HA LYS A 13 2.723 -17.387 -17.042 1.00 30.50 H new ATOM 0 HB2 LYS A 13 5.142 -17.446 -18.091 1.00 53.20 H new ATOM 0 HB3 LYS A 13 3.751 -17.076 -19.090 1.00 53.20 H new ATOM 0 HG2 LYS A 13 4.227 -14.700 -19.007 1.00 33.53 H new ATOM 0 HG3 LYS A 13 5.473 -14.935 -17.797 1.00 33.53 H new ATOM 0 HD2 LYS A 13 6.892 -14.948 -19.572 1.00 20.45 H new ATOM 0 HD3 LYS A 13 6.385 -16.615 -19.754 1.00 20.45 H new ATOM 0 HE2 LYS A 13 5.386 -16.173 -21.727 1.00 4.11 H new ATOM 0 HE3 LYS A 13 4.437 -14.880 -21.020 1.00 4.11 H new ATOM 0 HZ1 LYS A 13 5.853 -14.061 -22.788 1.00 40.14 H new ATOM 0 HZ2 LYS A 13 6.321 -13.376 -21.306 1.00 40.14 H new ATOM 0 HZ3 LYS A 13 7.241 -14.629 -21.991 1.00 40.14 H new ATOM 228 N CYS A 14 4.777 -15.719 -15.161 1.00 4.32 N ATOM 229 CA CYS A 14 5.603 -15.783 -13.960 1.00 41.41 C ATOM 230 C CYS A 14 4.739 -15.949 -12.714 1.00 40.13 C ATOM 231 O CYS A 14 3.724 -15.274 -12.538 1.00 25.11 O ATOM 232 CB CYS A 14 6.459 -14.521 -13.837 1.00 63.40 C ATOM 233 SG CYS A 14 8.228 -14.846 -13.649 1.00 42.53 S ATOM 0 H CYS A 14 4.574 -14.773 -15.483 1.00 4.32 H new ATOM 0 HA CYS A 14 6.257 -16.651 -14.045 1.00 41.41 H new ATOM 0 HB2 CYS A 14 6.306 -13.903 -14.722 1.00 63.40 H new ATOM 0 HB3 CYS A 14 6.114 -13.942 -12.980 1.00 63.40 H new ATOM 0 HG CYS A 14 8.889 -13.733 -13.767 1.00 42.53 H new ATOM 239 N PRO A 15 5.148 -16.870 -11.829 1.00 73.11 N ATOM 240 CA PRO A 15 4.424 -17.148 -10.585 1.00 4.34 C ATOM 241 C PRO A 15 4.527 -16.000 -9.586 1.00 24.11 C ATOM 242 O PRO A 15 3.584 -15.723 -8.844 1.00 3.15 O ATOM 243 CB PRO A 15 5.123 -18.396 -10.039 1.00 40.41 C ATOM 244 CG PRO A 15 6.494 -18.346 -10.620 1.00 22.44 C ATOM 245 CD PRO A 15 6.348 -17.711 -11.975 1.00 34.14 C ATOM 0 HA PRO A 15 3.356 -17.281 -10.756 1.00 4.34 H new ATOM 0 HB2 PRO A 15 5.154 -18.388 -8.949 1.00 40.41 H new ATOM 0 HB3 PRO A 15 4.600 -19.305 -10.336 1.00 40.41 H new ATOM 0 HG2 PRO A 15 7.165 -17.765 -9.987 1.00 22.44 H new ATOM 0 HG3 PRO A 15 6.920 -19.346 -10.702 1.00 22.44 H new ATOM 0 HD2 PRO A 15 7.224 -17.119 -12.238 1.00 34.14 H new ATOM 0 HD3 PRO A 15 6.222 -18.459 -12.758 1.00 34.14 H new ATOM 253 N LEU A 16 5.677 -15.335 -9.572 1.00 64.24 N ATOM 254 CA LEU A 16 5.904 -14.216 -8.664 1.00 75.04 C ATOM 255 C LEU A 16 4.617 -13.428 -8.440 1.00 71.13 C ATOM 256 O LEU A 16 4.179 -13.245 -7.304 1.00 55.15 O ATOM 257 CB LEU A 16 6.990 -13.294 -9.221 1.00 15.41 C ATOM 258 CG LEU A 16 7.933 -13.914 -10.252 1.00 52.55 C ATOM 259 CD1 LEU A 16 8.830 -12.848 -10.864 1.00 33.23 C ATOM 260 CD2 LEU A 16 8.768 -15.016 -9.617 1.00 53.12 C ATOM 0 H LEU A 16 6.467 -15.551 -10.180 1.00 64.24 H new ATOM 0 HA LEU A 16 6.234 -14.618 -7.706 1.00 75.04 H new ATOM 0 HB2 LEU A 16 6.506 -12.429 -9.675 1.00 15.41 H new ATOM 0 HB3 LEU A 16 7.588 -12.925 -8.388 1.00 15.41 H new ATOM 0 HG LEU A 16 7.332 -14.354 -11.047 1.00 52.55 H new ATOM 0 HD11 LEU A 16 9.494 -13.308 -11.596 1.00 33.23 H new ATOM 0 HD12 LEU A 16 8.216 -12.094 -11.356 1.00 33.23 H new ATOM 0 HD13 LEU A 16 9.423 -12.378 -10.080 1.00 33.23 H new ATOM 0 HD21 LEU A 16 9.433 -15.446 -10.366 1.00 53.12 H new ATOM 0 HD22 LEU A 16 9.360 -14.600 -8.802 1.00 53.12 H new ATOM 0 HD23 LEU A 16 8.110 -15.793 -9.228 1.00 53.12 H new ATOM 272 N PHE A 17 4.015 -12.966 -9.531 1.00 53.30 N ATOM 273 CA PHE A 17 2.777 -12.198 -9.454 1.00 21.41 C ATOM 274 C PHE A 17 1.723 -12.771 -10.396 1.00 75.14 C ATOM 275 O PHE A 17 0.728 -12.116 -10.704 1.00 34.10 O ATOM 276 CB PHE A 17 3.040 -10.730 -9.796 1.00 70.52 C ATOM 277 CG PHE A 17 3.566 -9.930 -8.639 1.00 71.02 C ATOM 278 CD1 PHE A 17 2.928 -8.768 -8.237 1.00 42.40 C ATOM 279 CD2 PHE A 17 4.698 -10.340 -7.954 1.00 44.11 C ATOM 280 CE1 PHE A 17 3.409 -8.029 -7.172 1.00 44.25 C ATOM 281 CE2 PHE A 17 5.184 -9.606 -6.889 1.00 12.44 C ATOM 282 CZ PHE A 17 4.539 -8.448 -6.498 1.00 43.01 C ATOM 0 H PHE A 17 4.364 -13.110 -10.479 1.00 53.30 H new ATOM 0 HA PHE A 17 2.401 -12.263 -8.433 1.00 21.41 H new ATOM 0 HB2 PHE A 17 3.755 -10.679 -10.617 1.00 70.52 H new ATOM 0 HB3 PHE A 17 2.114 -10.276 -10.150 1.00 70.52 H new ATOM 0 HD1 PHE A 17 2.045 -8.435 -8.762 1.00 42.40 H new ATOM 0 HD2 PHE A 17 5.207 -11.244 -8.256 1.00 44.11 H new ATOM 0 HE1 PHE A 17 2.902 -7.125 -6.868 1.00 44.25 H new ATOM 0 HE2 PHE A 17 6.067 -9.937 -6.363 1.00 12.44 H new ATOM 0 HZ PHE A 17 4.918 -7.872 -5.667 1.00 43.01 H new ATOM 292 N GLY A 18 1.949 -14.000 -10.852 1.00 41.52 N ATOM 293 CA GLY A 18 1.011 -14.640 -11.755 1.00 62.35 C ATOM 294 C GLY A 18 0.885 -16.129 -11.500 1.00 64.11 C ATOM 295 O GLY A 18 0.857 -16.926 -12.438 1.00 24.24 O ATOM 0 H GLY A 18 2.765 -14.563 -10.612 1.00 41.52 H new ATOM 0 HA2 GLY A 18 0.032 -14.172 -11.649 1.00 62.35 H new ATOM 0 HA3 GLY A 18 1.332 -14.477 -12.784 1.00 62.35 H new