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= -0.559 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.185 -6.458 -5.651 1.00 10.40 N ATOM 60 CA SER A 4 0.092 -7.248 -6.873 1.00 44.20 C ATOM 61 C SER A 4 0.304 -6.371 -8.104 1.00 33.41 C ATOM 62 O SER A 4 0.731 -6.850 -9.154 1.00 64.33 O ATOM 63 CB SER A 4 -1.268 -7.942 -6.955 1.00 34.03 C ATOM 64 OG SER A 4 -1.372 -8.977 -5.992 1.00 43.30 O ATOM 0 HA SER A 4 0.876 -8.005 -6.848 1.00 44.20 H new ATOM 0 HB2 SER A 4 -2.062 -7.212 -6.796 1.00 34.03 H new ATOM 0 HB3 SER A 4 -1.409 -8.355 -7.954 1.00 34.03 H new ATOM 0 HG SER A 4 -2.251 -9.404 -6.064 1.00 43.30 H new ATOM 70 N ARG A 5 0.001 -5.085 -7.966 1.00 14.15 N ATOM 71 CA ARG A 5 0.156 -4.141 -9.066 1.00 14.24 C ATOM 72 C ARG A 5 1.574 -4.186 -9.625 1.00 64.42 C ATOM 73 O ARG A 5 1.802 -3.879 -10.795 1.00 52.44 O ATOM 74 CB ARG A 5 -0.175 -2.722 -8.599 1.00 24.04 C ATOM 75 CG ARG A 5 -0.956 -1.911 -9.619 1.00 73.33 C ATOM 76 CD ARG A 5 -2.029 -1.064 -8.954 1.00 12.52 C ATOM 77 NE ARG A 5 -1.506 0.221 -8.495 1.00 61.52 N ATOM 78 CZ ARG A 5 -2.227 1.109 -7.820 1.00 24.10 C ATOM 79 NH1 ARG A 5 -3.494 0.853 -7.526 1.00 1.50 N ATOM 80 NH2 ARG A 5 -1.679 2.255 -7.437 1.00 14.41 N ATOM 0 H ARG A 5 -0.353 -4.673 -7.103 1.00 14.15 H new ATOM 0 HA ARG A 5 -0.537 -4.427 -9.857 1.00 14.24 H new ATOM 0 HB2 ARG A 5 -0.750 -2.778 -7.675 1.00 24.04 H new ATOM 0 HB3 ARG A 5 0.753 -2.200 -8.366 1.00 24.04 H new ATOM 0 HG2 ARG A 5 -0.273 -1.266 -10.173 1.00 73.33 H new ATOM 0 HG3 ARG A 5 -1.418 -2.583 -10.343 1.00 73.33 H new ATOM 0 HD2 ARG A 5 -2.844 -0.893 -9.658 1.00 12.52 H new ATOM 0 HD3 ARG A 5 -2.448 -1.608 -8.107 1.00 12.52 H new ATOM 0 HE ARG A 5 -0.534 0.448 -8.704 1.00 61.52 H new ATOM 0 HH11 ARG A 5 -3.917 -0.028 -7.818 1.00 1.50 H new ATOM 0 HH12 ARG A 5 -4.045 1.537 -7.007 1.00 1.50 H new ATOM 0 HH21 ARG A 5 -0.704 2.454 -7.661 1.00 14.41 H new ATOM 0 HH22 ARG A 5 -2.233 2.937 -6.919 1.00 14.41 H new ATOM 94 N VAL A 6 2.526 -4.572 -8.781 1.00 1.11 N ATOM 95 CA VAL A 6 3.923 -4.658 -9.191 1.00 34.32 C ATOM 96 C VAL A 6 4.107 -5.686 -10.302 1.00 54.52 C ATOM 97 O VAL A 6 5.129 -5.698 -10.987 1.00 1.03 O ATOM 98 CB VAL A 6 4.833 -5.031 -8.006 1.00 22.51 C ATOM 99 CG1 VAL A 6 6.296 -4.840 -8.376 1.00 2.25 C ATOM 100 CG2 VAL A 6 4.473 -4.209 -6.778 1.00 32.10 C ATOM 0 H VAL A 6 2.355 -4.830 -7.809 1.00 1.11 H new ATOM 0 HA VAL A 6 4.206 -3.673 -9.561 1.00 34.32 H new ATOM 0 HB VAL A 6 4.678 -6.083 -7.768 1.00 22.51 H new ATOM 0 HG11 VAL A 6 6.924 -5.108 -7.527 1.00 2.25 H new ATOM 0 HG12 VAL A 6 6.543 -5.477 -9.225 1.00 2.25 H new ATOM 0 HG13 VAL A 6 6.471 -3.797 -8.642 1.00 2.25 H new ATOM 0 HG21 VAL A 6 5.126 -4.486 -5.950 1.00 32.10 H new ATOM 0 HG22 VAL A 6 4.598 -3.149 -7.000 1.00 32.10 H new ATOM 0 HG23 VAL A 6 3.436 -4.402 -6.502 1.00 32.10 H new ATOM 110 N ALA A 7 3.109 -6.546 -10.476 1.00 72.02 N ATOM 111 CA ALA A 7 3.159 -7.576 -11.506 1.00 42.14 C ATOM 112 C ALA A 7 3.530 -6.980 -12.860 1.00 75.35 C ATOM 113 O ALA A 7 4.041 -7.678 -13.737 1.00 14.50 O ATOM 114 CB ALA A 7 1.824 -8.301 -11.594 1.00 3.22 C ATOM 0 H ALA A 7 2.256 -6.550 -9.917 1.00 72.02 H new ATOM 0 HA ALA A 7 3.931 -8.294 -11.230 1.00 42.14 H new ATOM 0 HB1 ALA A 7 1.876 -9.067 -12.367 1.00 3.22 H new ATOM 0 HB2 ALA A 7 1.600 -8.768 -10.635 1.00 3.22 H new ATOM 0 HB3 ALA A 7 1.038 -7.588 -11.843 1.00 3.22 H new ATOM 120 N ARG A 8 3.268 -5.688 -13.025 1.00 12.33 N ATOM 121 CA ARG A 8 3.572 -4.999 -14.273 1.00 61.22 C ATOM 122 C ARG A 8 5.002 -5.290 -14.720 1.00 12.11 C ATOM 123 O ARG A 8 5.321 -5.208 -15.905 1.00 65.41 O ATOM 124 CB ARG A 8 3.374 -3.491 -14.110 1.00 60.11 C ATOM 125 CG ARG A 8 3.952 -2.937 -12.818 1.00 31.20 C ATOM 126 CD ARG A 8 4.855 -1.742 -13.079 1.00 13.41 C ATOM 127 NE ARG A 8 4.135 -0.640 -13.713 1.00 30.32 N ATOM 128 CZ ARG A 8 3.343 0.197 -13.052 1.00 75.53 C ATOM 129 NH1 ARG A 8 3.169 0.058 -11.745 1.00 45.31 N ATOM 130 NH2 ARG A 8 2.722 1.175 -13.699 1.00 73.54 N ATOM 0 H ARG A 8 2.845 -5.097 -12.309 1.00 12.33 H new ATOM 0 HA ARG A 8 2.888 -5.367 -15.038 1.00 61.22 H new ATOM 0 HB2 ARG A 8 3.836 -2.979 -14.954 1.00 60.11 H new ATOM 0 HB3 ARG A 8 2.308 -3.267 -14.147 1.00 60.11 H new ATOM 0 HG2 ARG A 8 3.141 -2.643 -12.152 1.00 31.20 H new ATOM 0 HG3 ARG A 8 4.517 -3.717 -12.307 1.00 31.20 H new ATOM 0 HD2 ARG A 8 5.285 -1.400 -12.138 1.00 13.41 H new ATOM 0 HD3 ARG A 8 5.685 -2.047 -13.716 1.00 13.41 H new ATOM 0 HE ARG A 8 4.247 -0.506 -14.718 1.00 30.32 H new ATOM 0 HH11 ARG A 8 3.644 -0.693 -11.244 1.00 45.31 H new ATOM 0 HH12 ARG A 8 2.560 0.702 -11.240 1.00 45.31 H new ATOM 0 HH21 ARG A 8 2.853 1.285 -14.705 1.00 73.54 H new ATOM 0 HH22 ARG A 8 2.114 1.817 -13.191 1.00 73.54 H new ATOM 144 N GLY A 9 5.859 -5.629 -13.761 1.00 73.14 N ATOM 145 CA GLY A 9 7.244 -5.926 -14.076 1.00 0.13 C ATOM 146 C GLY A 9 7.381 -6.901 -15.229 1.00 11.45 C ATOM 147 O GLY A 9 8.185 -6.689 -16.136 1.00 63.51 O ATOM 0 H GLY A 9 5.619 -5.703 -12.772 1.00 73.14 H new ATOM 0 HA2 GLY A 9 7.763 -5.000 -14.324 1.00 0.13 H new ATOM 0 HA3 GLY A 9 7.733 -6.340 -13.194 1.00 0.13 H new ATOM 151 N TRP A 10 6.595 -7.971 -15.192 1.00 44.24 N ATOM 152 CA TRP A 10 6.634 -8.983 -16.242 1.00 42.20 C ATOM 153 C TRP A 10 5.242 -9.226 -16.815 1.00 24.40 C ATOM 154 O TRP A 10 4.571 -8.295 -17.257 1.00 11.04 O ATOM 155 CB TRP A 10 7.211 -10.290 -15.697 1.00 71.50 C ATOM 156 CG TRP A 10 6.672 -10.661 -14.348 1.00 43.42 C ATOM 157 CD1 TRP A 10 5.788 -11.663 -14.065 1.00 44.54 C ATOM 158 CD2 TRP A 10 6.982 -10.032 -13.100 1.00 13.42 C ATOM 159 NE1 TRP A 10 5.530 -11.694 -12.716 1.00 74.23 N ATOM 160 CE2 TRP A 10 6.250 -10.705 -12.102 1.00 10.53 C ATOM 161 CE3 TRP A 10 7.807 -8.967 -12.728 1.00 30.24 C ATOM 162 CZ2 TRP A 10 6.320 -10.345 -10.758 1.00 75.14 C ATOM 163 CZ3 TRP A 10 7.875 -8.612 -11.394 1.00 54.50 C ATOM 164 CH2 TRP A 10 7.135 -9.299 -10.422 1.00 63.23 C ATOM 0 H TRP A 10 5.924 -8.160 -14.448 1.00 44.24 H new ATOM 0 HA TRP A 10 7.277 -8.617 -17.043 1.00 42.20 H new ATOM 0 HB2 TRP A 10 6.996 -11.095 -16.400 1.00 71.50 H new ATOM 0 HB3 TRP A 10 8.296 -10.202 -15.635 1.00 71.50 H new ATOM 0 HD1 TRP A 10 5.356 -12.332 -14.794 1.00 44.54 H new ATOM 0 HE1 TRP A 10 4.903 -12.348 -12.248 1.00 74.23 H new ATOM 0 HE3 TRP A 10 8.381 -8.431 -13.469 1.00 30.24 H new ATOM 0 HZ2 TRP A 10 5.751 -10.873 -10.008 1.00 75.14 H new ATOM 0 HZ3 TRP A 10 8.510 -7.791 -11.095 1.00 54.50 H new ATOM 0 HH2 TRP A 10 7.210 -8.997 -9.388 1.00 63.23 H new ATOM 175 N GLY A 11 4.814 -10.485 -16.805 1.00 25.35 N ATOM 176 CA GLY A 11 3.504 -10.828 -17.326 1.00 42.30 C ATOM 177 C GLY A 11 2.693 -11.662 -16.354 1.00 64.13 C ATOM 178 O GLY A 11 2.442 -11.242 -15.225 1.00 25.35 O ATOM 0 H GLY A 11 5.352 -11.274 -16.445 1.00 25.35 H new ATOM 0 HA2 GLY A 11 2.958 -9.914 -17.559 1.00 42.30 H new ATOM 0 HA3 GLY A 11 3.620 -11.376 -18.261 1.00 42.30 H new ATOM 182 N ARG A 12 2.281 -12.846 -16.795 1.00 22.44 N ATOM 183 CA ARG A 12 1.491 -13.740 -15.956 1.00 63.45 C ATOM 184 C ARG A 12 2.146 -15.116 -15.861 1.00 55.40 C ATOM 185 O ARG A 12 2.048 -15.792 -14.837 1.00 5.22 O ATOM 186 CB ARG A 12 0.073 -13.876 -16.514 1.00 21.03 C ATOM 187 CG ARG A 12 0.018 -13.931 -18.032 1.00 31.33 C ATOM 188 CD ARG A 12 -0.155 -12.546 -18.634 1.00 11.54 C ATOM 189 NE ARG A 12 -0.840 -12.590 -19.923 1.00 30.33 N ATOM 190 CZ ARG A 12 -1.183 -11.507 -20.611 1.00 3.02 C ATOM 191 NH1 ARG A 12 -0.905 -10.301 -20.136 1.00 12.41 N ATOM 192 NH2 ARG A 12 -1.804 -11.629 -21.777 1.00 21.21 N ATOM 0 H ARG A 12 2.481 -13.208 -17.727 1.00 22.44 H new ATOM 0 HA ARG A 12 1.441 -13.310 -14.956 1.00 63.45 H new ATOM 0 HB2 ARG A 12 -0.382 -14.780 -16.109 1.00 21.03 H new ATOM 0 HB3 ARG A 12 -0.527 -13.034 -16.167 1.00 21.03 H new ATOM 0 HG2 ARG A 12 0.933 -14.383 -18.414 1.00 31.33 H new ATOM 0 HG3 ARG A 12 -0.808 -14.570 -18.344 1.00 31.33 H new ATOM 0 HD2 ARG A 12 -0.721 -11.919 -17.944 1.00 11.54 H new ATOM 0 HD3 ARG A 12 0.823 -12.081 -18.759 1.00 11.54 H new ATOM 0 HE ARG A 12 -1.068 -13.503 -20.317 1.00 30.33 H new ATOM 0 HH11 ARG A 12 -0.427 -10.203 -19.240 1.00 12.41 H new ATOM 0 HH12 ARG A 12 -1.169 -9.471 -20.666 1.00 12.41 H new ATOM 0 HH21 ARG A 12 -2.019 -12.555 -22.146 1.00 21.21 H new ATOM 0 HH22 ARG A 12 -2.067 -10.796 -22.304 1.00 21.21 H new ATOM 206 N LYS A 13 2.812 -15.524 -16.936 1.00 13.13 N ATOM 207 CA LYS A 13 3.483 -16.818 -16.975 1.00 1.45 C ATOM 208 C LYS A 13 4.357 -17.014 -15.740 1.00 22.30 C ATOM 209 O LYS A 13 4.622 -18.145 -15.329 1.00 45.34 O ATOM 210 CB LYS A 13 4.336 -16.935 -18.240 1.00 74.20 C ATOM 211 CG LYS A 13 4.964 -15.622 -18.674 1.00 24.41 C ATOM 212 CD LYS A 13 5.979 -15.831 -19.786 1.00 13.40 C ATOM 213 CE LYS A 13 5.392 -15.486 -21.147 1.00 25.44 C ATOM 214 NZ LYS A 13 5.455 -16.641 -22.086 1.00 11.45 N ATOM 0 H LYS A 13 2.901 -14.977 -17.792 1.00 13.13 H new ATOM 0 HA LYS A 13 2.719 -17.596 -16.986 1.00 1.45 H new ATOM 0 HB2 LYS A 13 5.126 -17.667 -18.069 1.00 74.20 H new ATOM 0 HB3 LYS A 13 3.717 -17.318 -19.051 1.00 74.20 H new ATOM 0 HG2 LYS A 13 4.185 -14.940 -19.014 1.00 24.41 H new ATOM 0 HG3 LYS A 13 5.450 -15.150 -17.820 1.00 24.41 H new ATOM 0 HD2 LYS A 13 6.857 -15.213 -19.600 1.00 13.40 H new ATOM 0 HD3 LYS A 13 6.313 -16.868 -19.785 1.00 13.40 H new ATOM 0 HE2 LYS A 13 4.355 -15.172 -21.027 1.00 25.44 H new ATOM 0 HE3 LYS A 13 5.934 -14.641 -21.573 1.00 25.44 H new ATOM 0 HZ1 LYS A 13 5.046 -16.367 -23.002 1.00 11.45 H new ATOM 0 HZ2 LYS A 13 6.446 -16.925 -22.221 1.00 11.45 H new ATOM 0 HZ3 LYS A 13 4.917 -17.439 -21.692 1.00 11.45 H new ATOM 228 N CYS A 14 4.800 -15.908 -15.152 1.00 61.53 N ATOM 229 CA CYS A 14 5.644 -15.960 -13.964 1.00 10.24 C ATOM 230 C CYS A 14 4.801 -16.146 -12.706 1.00 41.41 C ATOM 231 O CYS A 14 3.778 -15.489 -12.512 1.00 40.31 O ATOM 232 CB CYS A 14 6.478 -14.683 -13.849 1.00 52.22 C ATOM 233 SG CYS A 14 8.255 -14.974 -13.690 1.00 43.32 S ATOM 0 H CYS A 14 4.589 -14.965 -15.479 1.00 61.53 H new ATOM 0 HA CYS A 14 6.313 -16.815 -14.061 1.00 10.24 H new ATOM 0 HB2 CYS A 14 6.299 -14.065 -14.729 1.00 52.22 H new ATOM 0 HB3 CYS A 14 6.135 -14.114 -12.985 1.00 52.22 H new ATOM 0 HG CYS A 14 8.892 -13.848 -13.814 1.00 43.32 H new ATOM 239 N PRO A 15 5.238 -17.063 -11.831 1.00 30.31 N ATOM 240 CA PRO A 15 4.538 -17.358 -10.577 1.00 73.13 C ATOM 241 C PRO A 15 4.636 -16.213 -9.575 1.00 40.02 C ATOM 242 O PRO A 15 3.703 -15.960 -8.812 1.00 73.21 O ATOM 243 CB PRO A 15 5.265 -18.596 -10.047 1.00 61.34 C ATOM 244 CG PRO A 15 6.627 -18.522 -10.648 1.00 14.45 C ATOM 245 CD PRO A 15 6.450 -17.883 -11.998 1.00 34.45 C ATOM 0 HA PRO A 15 3.470 -17.508 -10.733 1.00 73.13 H new ATOM 0 HB2 PRO A 15 5.312 -18.592 -8.958 1.00 61.34 H new ATOM 0 HB3 PRO A 15 4.752 -19.512 -10.340 1.00 61.34 H new ATOM 0 HG2 PRO A 15 7.298 -17.933 -10.023 1.00 14.45 H new ATOM 0 HG3 PRO A 15 7.067 -19.515 -10.741 1.00 14.45 H new ATOM 0 HD2 PRO A 15 7.312 -17.275 -12.271 1.00 34.45 H new ATOM 0 HD3 PRO A 15 6.325 -18.629 -12.783 1.00 34.45 H new ATOM 253 N LEU A 16 5.771 -15.523 -9.582 1.00 40.23 N ATOM 254 CA LEU A 16 5.991 -14.403 -8.674 1.00 2.13 C ATOM 255 C LEU A 16 4.693 -13.642 -8.423 1.00 43.31 C ATOM 256 O LEU A 16 4.278 -13.461 -7.278 1.00 44.01 O ATOM 257 CB LEU A 16 7.048 -13.457 -9.246 1.00 4.34 C ATOM 258 CG LEU A 16 7.990 -14.056 -10.290 1.00 44.25 C ATOM 259 CD1 LEU A 16 8.865 -12.973 -10.903 1.00 64.43 C ATOM 260 CD2 LEU A 16 8.848 -15.150 -9.671 1.00 14.11 C ATOM 0 H LEU A 16 6.553 -15.719 -10.206 1.00 40.23 H new ATOM 0 HA LEU A 16 6.346 -14.802 -7.724 1.00 2.13 H new ATOM 0 HB2 LEU A 16 6.539 -12.603 -9.693 1.00 4.34 H new ATOM 0 HB3 LEU A 16 7.649 -13.074 -8.421 1.00 4.34 H new ATOM 0 HG LEU A 16 7.387 -14.500 -11.082 1.00 44.25 H new ATOM 0 HD11 LEU A 16 9.529 -13.418 -11.644 1.00 64.43 H new ATOM 0 HD12 LEU A 16 8.235 -12.225 -11.383 1.00 64.43 H new ATOM 0 HD13 LEU A 16 9.459 -12.499 -10.121 1.00 64.43 H new ATOM 0 HD21 LEU A 16 9.512 -15.564 -10.429 1.00 14.11 H new ATOM 0 HD22 LEU A 16 9.442 -14.731 -8.859 1.00 14.11 H new ATOM 0 HD23 LEU A 16 8.205 -15.939 -9.281 1.00 14.11 H new ATOM 272 N PHE A 17 4.055 -13.199 -9.502 1.00 22.34 N ATOM 273 CA PHE A 17 2.803 -12.459 -9.399 1.00 42.31 C ATOM 274 C PHE A 17 1.735 -13.069 -10.301 1.00 72.04 C ATOM 275 O PHE A 17 0.709 -12.448 -10.575 1.00 14.04 O ATOM 276 CB PHE A 17 3.023 -10.991 -9.770 1.00 53.45 C ATOM 277 CG PHE A 17 3.557 -10.160 -8.639 1.00 40.52 C ATOM 278 CD1 PHE A 17 2.912 -8.997 -8.251 1.00 55.54 C ATOM 279 CD2 PHE A 17 4.705 -10.541 -7.964 1.00 63.11 C ATOM 280 CE1 PHE A 17 3.400 -8.230 -7.211 1.00 4.45 C ATOM 281 CE2 PHE A 17 5.199 -9.779 -6.922 1.00 55.53 C ATOM 282 CZ PHE A 17 4.546 -8.621 -6.546 1.00 1.31 C ATOM 0 H PHE A 17 4.385 -13.340 -10.457 1.00 22.34 H new ATOM 0 HA PHE A 17 2.458 -12.518 -8.367 1.00 42.31 H new ATOM 0 HB2 PHE A 17 3.717 -10.937 -10.609 1.00 53.45 H new ATOM 0 HB3 PHE A 17 2.079 -10.565 -10.109 1.00 53.45 H new ATOM 0 HD1 PHE A 17 2.016 -8.686 -8.768 1.00 55.54 H new ATOM 0 HD2 PHE A 17 5.220 -11.444 -8.255 1.00 63.11 H new ATOM 0 HE1 PHE A 17 2.886 -7.326 -6.918 1.00 4.45 H new ATOM 0 HE2 PHE A 17 6.094 -10.088 -6.403 1.00 55.53 H new ATOM 0 HZ PHE A 17 4.931 -8.022 -5.734 1.00 1.31 H new ATOM 292 N GLY A 18 1.985 -14.291 -10.762 1.00 31.11 N ATOM 293 CA GLY A 18 1.037 -14.966 -11.629 1.00 14.40 C ATOM 294 C GLY A 18 0.594 -14.098 -12.790 1.00 50.33 C ATOM 295 O GLY A 18 -0.411 -14.384 -13.440 1.00 74.31 O ATOM 0 H GLY A 18 2.828 -14.826 -10.550 1.00 31.11 H new ATOM 0 HA2 GLY A 18 1.489 -15.880 -12.014 1.00 14.40 H new ATOM 0 HA3 GLY A 18 0.164 -15.262 -11.047 1.00 14.40 H new