USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 1 PHE N :NH3+ -137:sc= 0.0607 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0302 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.446 -0.206 0.208 1.00 23.24 N ATOM 2 CA PHE A 1 2.169 -0.169 -1.058 1.00 12.32 C ATOM 3 C PHE A 1 1.266 -0.594 -2.212 1.00 30.20 C ATOM 4 O PHE A 1 0.130 -1.022 -2.002 1.00 24.52 O ATOM 5 CB PHE A 1 3.398 -1.078 -0.995 1.00 40.30 C ATOM 6 CG PHE A 1 3.224 -2.373 -1.735 1.00 31.33 C ATOM 7 CD1 PHE A 1 2.482 -3.406 -1.185 1.00 20.14 C ATOM 8 CD2 PHE A 1 3.803 -2.558 -2.980 1.00 34.50 C ATOM 9 CE1 PHE A 1 2.319 -4.599 -1.863 1.00 25.53 C ATOM 10 CE2 PHE A 1 3.643 -3.749 -3.663 1.00 21.41 C ATOM 11 CZ PHE A 1 2.902 -4.772 -3.103 1.00 52.41 C ATOM 0 H1 PHE A 1 1.677 0.642 0.764 1.00 23.24 H new ATOM 0 H2 PHE A 1 0.423 -0.231 0.023 1.00 23.24 H new ATOM 0 H3 PHE A 1 1.722 -1.055 0.741 1.00 23.24 H new ATOM 0 HA PHE A 1 2.494 0.857 -1.233 1.00 12.32 H new ATOM 0 HB2 PHE A 1 4.255 -0.546 -1.407 1.00 40.30 H new ATOM 0 HB3 PHE A 1 3.628 -1.293 0.049 1.00 40.30 H new ATOM 0 HD1 PHE A 1 2.026 -3.277 -0.215 1.00 20.14 H new ATOM 0 HD2 PHE A 1 4.386 -1.763 -3.422 1.00 34.50 H new ATOM 0 HE1 PHE A 1 1.736 -5.395 -1.424 1.00 25.53 H new ATOM 0 HE2 PHE A 1 4.097 -3.880 -4.634 1.00 21.41 H new ATOM 0 HZ PHE A 1 2.779 -5.705 -3.634 1.00 52.41 H new ATOM 21 N LEU A 2 1.778 -0.473 -3.432 1.00 4.35 N ATOM 22 CA LEU A 2 1.019 -0.844 -4.621 1.00 4.02 C ATOM 23 C LEU A 2 1.596 -2.101 -5.264 1.00 72.13 C ATOM 24 O LEU A 2 2.716 -2.109 -5.775 1.00 1.12 O ATOM 25 CB LEU A 2 1.020 0.306 -5.630 1.00 23.41 C ATOM 26 CG LEU A 2 -0.201 1.225 -5.601 1.00 73.24 C ATOM 27 CD1 LEU A 2 0.196 2.628 -5.171 1.00 44.11 C ATOM 28 CD2 LEU A 2 -0.878 1.255 -6.964 1.00 32.50 C ATOM 0 H LEU A 2 2.716 -0.121 -3.624 1.00 4.35 H new ATOM 0 HA LEU A 2 -0.007 -1.052 -4.318 1.00 4.02 H new ATOM 0 HB2 LEU A 2 1.910 0.912 -5.459 1.00 23.41 H new ATOM 0 HB3 LEU A 2 1.109 -0.116 -6.631 1.00 23.41 H new ATOM 0 HG LEU A 2 -0.910 0.831 -4.873 1.00 73.24 H new ATOM 0 HD11 LEU A 2 -0.687 3.268 -5.156 1.00 44.11 H new ATOM 0 HD12 LEU A 2 0.635 2.592 -4.174 1.00 44.11 H new ATOM 0 HD13 LEU A 2 0.925 3.031 -5.874 1.00 44.11 H new ATOM 0 HD21 LEU A 2 -1.745 1.914 -6.925 1.00 32.50 H new ATOM 0 HD22 LEU A 2 -0.175 1.624 -7.711 1.00 32.50 H new ATOM 0 HD23 LEU A 2 -1.199 0.249 -7.233 1.00 32.50 H new ATOM 40 N PRO A 3 0.813 -3.190 -5.242 1.00 53.22 N ATOM 41 CA PRO A 3 1.223 -4.472 -5.822 1.00 23.13 C ATOM 42 C PRO A 3 1.285 -4.427 -7.345 1.00 12.13 C ATOM 43 O PRO A 3 1.606 -5.424 -7.993 1.00 42.32 O ATOM 44 CB PRO A 3 0.129 -5.437 -5.359 1.00 72.12 C ATOM 45 CG PRO A 3 -1.065 -4.575 -5.131 1.00 24.00 C ATOM 46 CD PRO A 3 -0.534 -3.253 -4.650 1.00 53.55 C ATOM 0 HA PRO A 3 2.226 -4.760 -5.506 1.00 23.13 H new ATOM 0 HB2 PRO A 3 -0.071 -6.199 -6.112 1.00 72.12 H new ATOM 0 HB3 PRO A 3 0.421 -5.958 -4.447 1.00 72.12 H new ATOM 0 HG2 PRO A 3 -1.640 -4.454 -6.049 1.00 24.00 H new ATOM 0 HG3 PRO A 3 -1.732 -5.020 -4.393 1.00 24.00 H new ATOM 0 HD2 PRO A 3 -1.158 -2.424 -4.983 1.00 53.55 H new ATOM 0 HD3 PRO A 3 -0.497 -3.207 -3.562 1.00 53.55 H new ATOM 54 N LEU A 4 0.976 -3.265 -7.910 1.00 74.43 N ATOM 55 CA LEU A 4 0.996 -3.090 -9.358 1.00 63.14 C ATOM 56 C LEU A 4 2.346 -2.552 -9.822 1.00 61.25 C ATOM 57 O LEU A 4 2.747 -2.759 -10.968 1.00 54.55 O ATOM 58 CB LEU A 4 -0.121 -2.140 -9.793 1.00 1.22 C ATOM 59 CG LEU A 4 -1.536 -2.525 -9.360 1.00 60.10 C ATOM 60 CD1 LEU A 4 -2.555 -1.563 -9.950 1.00 12.33 C ATOM 61 CD2 LEU A 4 -1.849 -3.956 -9.773 1.00 51.24 C ATOM 0 H LEU A 4 0.709 -2.431 -7.388 1.00 74.43 H new ATOM 0 HA LEU A 4 0.835 -4.064 -9.819 1.00 63.14 H new ATOM 0 HB2 LEU A 4 0.100 -1.147 -9.401 1.00 1.22 H new ATOM 0 HB3 LEU A 4 -0.103 -2.064 -10.880 1.00 1.22 H new ATOM 0 HG LEU A 4 -1.593 -2.461 -8.273 1.00 60.10 H new ATOM 0 HD11 LEU A 4 -3.556 -1.853 -9.631 1.00 12.33 H new ATOM 0 HD12 LEU A 4 -2.343 -0.551 -9.605 1.00 12.33 H new ATOM 0 HD13 LEU A 4 -2.498 -1.594 -11.038 1.00 12.33 H new ATOM 0 HD21 LEU A 4 -2.860 -4.213 -9.457 1.00 51.24 H new ATOM 0 HD22 LEU A 4 -1.774 -4.047 -10.857 1.00 51.24 H new ATOM 0 HD23 LEU A 4 -1.138 -4.635 -9.302 1.00 51.24 H new ATOM 73 N ILE A 5 3.043 -1.864 -8.925 1.00 2.02 N ATOM 74 CA ILE A 5 4.349 -1.300 -9.242 1.00 3.23 C ATOM 75 C ILE A 5 5.393 -2.397 -9.423 1.00 33.01 C ATOM 76 O ILE A 5 6.271 -2.298 -10.279 1.00 75.11 O ATOM 77 CB ILE A 5 4.825 -0.331 -8.144 1.00 4.45 C ATOM 78 CG1 ILE A 5 5.522 -1.101 -7.020 1.00 13.13 C ATOM 79 CG2 ILE A 5 3.652 0.468 -7.597 1.00 54.41 C ATOM 80 CD1 ILE A 5 5.855 -0.246 -5.818 1.00 4.45 C ATOM 0 H ILE A 5 2.725 -1.683 -7.973 1.00 2.02 H new ATOM 0 HA ILE A 5 4.237 -0.751 -10.177 1.00 3.23 H new ATOM 0 HB ILE A 5 5.541 0.365 -8.581 1.00 4.45 H new ATOM 0 HG12 ILE A 5 4.882 -1.925 -6.704 1.00 13.13 H new ATOM 0 HG13 ILE A 5 6.440 -1.542 -7.408 1.00 13.13 H new ATOM 0 HG21 ILE A 5 4.005 1.148 -6.822 1.00 54.41 H new ATOM 0 HG22 ILE A 5 3.195 1.042 -8.403 1.00 54.41 H new ATOM 0 HG23 ILE A 5 2.914 -0.213 -7.173 1.00 54.41 H new ATOM 0 HD11 ILE A 5 6.347 -0.857 -5.062 1.00 4.45 H new ATOM 0 HD12 ILE A 5 6.520 0.563 -6.120 1.00 4.45 H new ATOM 0 HD13 ILE A 5 4.938 0.174 -5.405 1.00 4.45 H new ATOM 92 N GLY A 6 5.289 -3.445 -8.611 1.00 2.22 N ATOM 93 CA GLY A 6 6.229 -4.547 -8.699 1.00 21.14 C ATOM 94 C GLY A 6 5.878 -5.522 -9.805 1.00 43.54 C ATOM 95 O GLY A 6 6.689 -6.372 -10.173 1.00 1.20 O ATOM 0 H GLY A 6 4.571 -3.550 -7.894 1.00 2.22 H new ATOM 0 HA2 GLY A 6 7.231 -4.153 -8.871 1.00 21.14 H new ATOM 0 HA3 GLY A 6 6.254 -5.076 -7.747 1.00 21.14 H new ATOM 99 N ARG A 7 4.666 -5.400 -10.337 1.00 3.51 N ATOM 100 CA ARG A 7 4.209 -6.279 -11.406 1.00 51.32 C ATOM 101 C ARG A 7 4.329 -5.592 -12.763 1.00 52.24 C ATOM 102 O ARG A 7 4.590 -6.239 -13.778 1.00 4.14 O ATOM 103 CB ARG A 7 2.759 -6.701 -11.163 1.00 31.32 C ATOM 104 CG ARG A 7 1.992 -7.010 -12.438 1.00 42.24 C ATOM 105 CD ARG A 7 1.252 -5.785 -12.953 1.00 73.32 C ATOM 106 NE ARG A 7 -0.108 -6.106 -13.377 1.00 74.32 N ATOM 107 CZ ARG A 7 -0.820 -5.345 -14.201 1.00 72.31 C ATOM 108 NH1 ARG A 7 -0.303 -4.225 -14.687 1.00 74.32 N ATOM 109 NH2 ARG A 7 -2.052 -5.705 -14.541 1.00 4.44 N ATOM 0 H ARG A 7 3.983 -4.701 -10.045 1.00 3.51 H new ATOM 0 HA ARG A 7 4.843 -7.166 -11.409 1.00 51.32 H new ATOM 0 HB2 ARG A 7 2.749 -7.582 -10.521 1.00 31.32 H new ATOM 0 HB3 ARG A 7 2.244 -5.906 -10.623 1.00 31.32 H new ATOM 0 HG2 ARG A 7 2.683 -7.367 -13.202 1.00 42.24 H new ATOM 0 HG3 ARG A 7 1.281 -7.814 -12.250 1.00 42.24 H new ATOM 0 HD2 ARG A 7 1.218 -5.026 -12.171 1.00 73.32 H new ATOM 0 HD3 ARG A 7 1.801 -5.355 -13.791 1.00 73.32 H new ATOM 0 HE ARG A 7 -0.535 -6.961 -13.021 1.00 74.32 H new ATOM 0 HH11 ARG A 7 0.643 -3.946 -14.428 1.00 74.32 H new ATOM 0 HH12 ARG A 7 -0.852 -3.642 -15.319 1.00 74.32 H new ATOM 0 HH21 ARG A 7 -2.452 -6.566 -14.169 1.00 4.44 H new ATOM 0 HH22 ARG A 7 -2.598 -5.120 -15.174 1.00 4.44 H new ATOM 123 N VAL A 8 4.135 -4.277 -12.775 1.00 1.24 N ATOM 124 CA VAL A 8 4.222 -3.502 -14.006 1.00 51.35 C ATOM 125 C VAL A 8 5.471 -3.868 -14.799 1.00 63.25 C ATOM 126 O VAL A 8 5.486 -3.788 -16.029 1.00 12.04 O ATOM 127 CB VAL A 8 4.236 -1.989 -13.718 1.00 12.21 C ATOM 128 CG1 VAL A 8 5.523 -1.591 -13.012 1.00 64.42 C ATOM 129 CG2 VAL A 8 4.059 -1.199 -15.006 1.00 72.42 C ATOM 0 H VAL A 8 3.916 -3.726 -11.945 1.00 1.24 H new ATOM 0 HA VAL A 8 3.337 -3.744 -14.595 1.00 51.35 H new ATOM 0 HB VAL A 8 3.401 -1.756 -13.058 1.00 12.21 H new ATOM 0 HG11 VAL A 8 5.514 -0.519 -12.817 1.00 64.42 H new ATOM 0 HG12 VAL A 8 5.602 -2.131 -12.068 1.00 64.42 H new ATOM 0 HG13 VAL A 8 6.376 -1.838 -13.644 1.00 64.42 H new ATOM 0 HG21 VAL A 8 4.071 -0.132 -14.783 1.00 72.42 H new ATOM 0 HG22 VAL A 8 4.872 -1.436 -15.693 1.00 72.42 H new ATOM 0 HG23 VAL A 8 3.107 -1.462 -15.466 1.00 72.42 H new ATOM 139 N LEU A 9 6.519 -4.271 -14.089 1.00 71.21 N ATOM 140 CA LEU A 9 7.775 -4.652 -14.726 1.00 51.53 C ATOM 141 C LEU A 9 7.544 -5.718 -15.792 1.00 53.44 C ATOM 142 O LEU A 9 8.113 -5.654 -16.882 1.00 51.20 O ATOM 143 CB LEU A 9 8.765 -5.167 -13.680 1.00 50.41 C ATOM 144 CG LEU A 9 9.874 -6.082 -14.199 1.00 62.21 C ATOM 145 CD1 LEU A 9 11.151 -5.882 -13.397 1.00 54.11 C ATOM 146 CD2 LEU A 9 9.432 -7.537 -14.147 1.00 63.43 C ATOM 0 H LEU A 9 6.524 -4.342 -13.072 1.00 71.21 H new ATOM 0 HA LEU A 9 8.192 -3.767 -15.207 1.00 51.53 H new ATOM 0 HB2 LEU A 9 9.228 -4.309 -13.193 1.00 50.41 H new ATOM 0 HB3 LEU A 9 8.206 -5.705 -12.914 1.00 50.41 H new ATOM 0 HG LEU A 9 10.078 -5.821 -15.238 1.00 62.21 H new ATOM 0 HD11 LEU A 9 11.929 -6.542 -13.781 1.00 54.11 H new ATOM 0 HD12 LEU A 9 11.478 -4.846 -13.485 1.00 54.11 H new ATOM 0 HD13 LEU A 9 10.963 -6.115 -12.349 1.00 54.11 H new ATOM 0 HD21 LEU A 9 10.234 -8.174 -14.520 1.00 63.43 H new ATOM 0 HD22 LEU A 9 9.200 -7.810 -13.118 1.00 63.43 H new ATOM 0 HD23 LEU A 9 8.545 -7.670 -14.766 1.00 63.43 H new ATOM 158 N SER A 10 6.703 -6.696 -15.471 1.00 41.23 N ATOM 159 CA SER A 10 6.397 -7.777 -16.401 1.00 4.11 C ATOM 160 C SER A 10 5.029 -7.570 -17.043 1.00 60.43 C ATOM 161 O SER A 10 4.794 -7.986 -18.177 1.00 32.41 O ATOM 162 CB SER A 10 6.436 -9.125 -15.679 1.00 20.13 C ATOM 163 OG SER A 10 6.186 -8.969 -14.293 1.00 5.54 O ATOM 0 H SER A 10 6.221 -6.762 -14.574 1.00 41.23 H new ATOM 0 HA SER A 10 7.152 -7.772 -17.187 1.00 4.11 H new ATOM 0 HB2 SER A 10 5.693 -9.795 -16.112 1.00 20.13 H new ATOM 0 HB3 SER A 10 7.410 -9.592 -15.826 1.00 20.13 H new ATOM 0 HG SER A 10 6.215 -9.845 -13.855 1.00 5.54 H new ATOM 169 N GLY A 11 4.129 -6.924 -16.309 1.00 12.22 N ATOM 170 CA GLY A 11 2.795 -6.673 -16.822 1.00 13.20 C ATOM 171 C GLY A 11 2.797 -5.722 -18.002 1.00 41.32 C ATOM 172 O GLY A 11 1.872 -5.728 -18.815 1.00 32.13 O ATOM 0 H GLY A 11 4.300 -6.570 -15.368 1.00 12.22 H new ATOM 0 HA2 GLY A 11 2.341 -7.617 -17.121 1.00 13.20 H new ATOM 0 HA3 GLY A 11 2.175 -6.259 -16.027 1.00 13.20 H new ATOM 176 N ILE A 12 3.838 -4.901 -18.097 1.00 32.03 N ATOM 177 CA ILE A 12 3.956 -3.940 -19.186 1.00 15.41 C ATOM 178 C ILE A 12 4.569 -4.584 -20.424 1.00 64.21 C ATOM 179 O ILE A 12 4.295 -4.173 -21.552 1.00 70.23 O ATOM 180 CB ILE A 12 4.810 -2.726 -18.776 1.00 1.14 C ATOM 181 CG1 ILE A 12 4.604 -1.573 -19.761 1.00 24.42 C ATOM 182 CG2 ILE A 12 6.280 -3.113 -18.704 1.00 53.20 C ATOM 183 CD1 ILE A 12 3.505 -0.618 -19.352 1.00 61.01 C ATOM 0 H ILE A 12 4.612 -4.883 -17.433 1.00 32.03 H new ATOM 0 HA ILE A 12 2.946 -3.601 -19.418 1.00 15.41 H new ATOM 0 HB ILE A 12 4.493 -2.394 -17.787 1.00 1.14 H new ATOM 0 HG12 ILE A 12 5.538 -1.019 -19.860 1.00 24.42 H new ATOM 0 HG13 ILE A 12 4.371 -1.983 -20.744 1.00 24.42 H new ATOM 0 HG21 ILE A 12 6.871 -2.245 -18.413 1.00 53.20 H new ATOM 0 HG22 ILE A 12 6.412 -3.905 -17.967 1.00 53.20 H new ATOM 0 HG23 ILE A 12 6.611 -3.467 -19.680 1.00 53.20 H new ATOM 0 HD11 ILE A 12 3.415 0.173 -20.096 1.00 61.01 H new ATOM 0 HD12 ILE A 12 2.561 -1.158 -19.281 1.00 61.01 H new ATOM 0 HD13 ILE A 12 3.746 -0.180 -18.383 1.00 61.01 H new