USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 1.704 2.898 -4.496 1.00 72.53 N ATOM 37 CA LYS A 3 0.571 2.798 -5.409 1.00 63.23 C ATOM 38 C LYS A 3 -0.749 2.901 -4.652 1.00 43.10 C ATOM 39 O LYS A 3 -1.739 3.410 -5.178 1.00 62.31 O ATOM 40 CB LYS A 3 0.627 1.478 -6.181 1.00 72.51 C ATOM 41 CG LYS A 3 1.536 1.522 -7.397 1.00 74.33 C ATOM 42 CD LYS A 3 1.852 0.126 -7.908 1.00 72.01 C ATOM 43 CE LYS A 3 3.268 0.040 -8.455 1.00 44.31 C ATOM 44 NZ LYS A 3 3.331 -0.761 -9.709 1.00 4.02 N ATOM 0 HA LYS A 3 0.630 3.627 -6.114 1.00 63.23 H new ATOM 0 HB2 LYS A 3 0.969 0.689 -5.511 1.00 72.51 H new ATOM 0 HB3 LYS A 3 -0.380 1.211 -6.500 1.00 72.51 H new ATOM 0 HG2 LYS A 3 1.059 2.101 -8.188 1.00 74.33 H new ATOM 0 HG3 LYS A 3 2.463 2.035 -7.141 1.00 74.33 H new ATOM 0 HD2 LYS A 3 1.729 -0.595 -7.100 1.00 72.01 H new ATOM 0 HD3 LYS A 3 1.142 -0.146 -8.689 1.00 72.01 H new ATOM 0 HE2 LYS A 3 3.645 1.045 -8.647 1.00 44.31 H new ATOM 0 HE3 LYS A 3 3.920 -0.408 -7.705 1.00 44.31 H new ATOM 0 HZ1 LYS A 3 4.313 -0.796 -10.050 1.00 4.02 H new ATOM 0 HZ2 LYS A 3 2.995 -1.727 -9.521 1.00 4.02 H new ATOM 0 HZ3 LYS A 3 2.729 -0.320 -10.433 1.00 4.02 H new ATOM 58 N ASP A 4 -0.755 2.417 -3.415 1.00 12.10 N ATOM 59 CA ASP A 4 -1.953 2.457 -2.584 1.00 51.53 C ATOM 60 C ASP A 4 -2.187 3.861 -2.035 1.00 43.54 C ATOM 61 O ASP A 4 -3.326 4.265 -1.796 1.00 62.42 O ATOM 62 CB ASP A 4 -1.834 1.459 -1.432 1.00 14.02 C ATOM 63 CG ASP A 4 -2.667 0.212 -1.658 1.00 2.22 C ATOM 64 OD1 ASP A 4 -2.255 -0.636 -2.477 1.00 22.45 O ATOM 65 OD2 ASP A 4 -3.730 0.085 -1.015 1.00 62.44 O ATOM 0 H ASP A 4 0.056 1.992 -2.965 1.00 12.10 H new ATOM 0 HA ASP A 4 -2.805 2.183 -3.205 1.00 51.53 H new ATOM 0 HB2 ASP A 4 -0.789 1.176 -1.306 1.00 14.02 H new ATOM 0 HB3 ASP A 4 -2.148 1.939 -0.505 1.00 14.02 H new ATOM 70 N LEU A 5 -1.102 4.601 -1.837 1.00 4.52 N ATOM 71 CA LEU A 5 -1.188 5.961 -1.315 1.00 24.03 C ATOM 72 C LEU A 5 -1.681 6.926 -2.388 1.00 14.14 C ATOM 73 O LEU A 5 -2.293 7.950 -2.082 1.00 33.43 O ATOM 74 CB LEU A 5 0.177 6.415 -0.793 1.00 13.22 C ATOM 75 CG LEU A 5 0.651 5.760 0.505 1.00 62.24 C ATOM 76 CD1 LEU A 5 2.096 6.134 0.794 1.00 5.02 C ATOM 77 CD2 LEU A 5 -0.248 6.161 1.665 1.00 72.03 C ATOM 0 H LEU A 5 -0.152 4.283 -2.030 1.00 4.52 H new ATOM 0 HA LEU A 5 -1.904 5.964 -0.493 1.00 24.03 H new ATOM 0 HB2 LEU A 5 0.921 6.223 -1.566 1.00 13.22 H new ATOM 0 HB3 LEU A 5 0.145 7.494 -0.641 1.00 13.22 H new ATOM 0 HG LEU A 5 0.594 4.678 0.385 1.00 62.24 H new ATOM 0 HD11 LEU A 5 2.416 5.659 1.721 1.00 5.02 H new ATOM 0 HD12 LEU A 5 2.730 5.795 -0.025 1.00 5.02 H new ATOM 0 HD13 LEU A 5 2.179 7.216 0.893 1.00 5.02 H new ATOM 0 HD21 LEU A 5 0.105 5.685 2.580 1.00 72.03 H new ATOM 0 HD22 LEU A 5 -0.224 7.244 1.786 1.00 72.03 H new ATOM 0 HD23 LEU A 5 -1.270 5.841 1.461 1.00 72.03 H new ATOM 89 N ARG A 6 -1.413 6.592 -3.646 1.00 33.24 N ATOM 90 CA ARG A 6 -1.831 7.428 -4.764 1.00 53.31 C ATOM 91 C ARG A 6 -3.340 7.657 -4.738 1.00 4.42 C ATOM 92 O ARG A 6 -3.826 8.708 -5.159 1.00 32.55 O ATOM 93 CB ARG A 6 -1.426 6.783 -6.091 1.00 3.14 C ATOM 94 CG ARG A 6 -0.437 7.612 -6.894 1.00 24.13 C ATOM 95 CD ARG A 6 0.710 6.760 -7.415 1.00 23.14 C ATOM 96 NE ARG A 6 1.175 7.210 -8.724 1.00 25.31 N ATOM 97 CZ ARG A 6 2.009 6.512 -9.487 1.00 71.23 C ATOM 98 NH1 ARG A 6 2.466 5.338 -9.074 1.00 72.44 N ATOM 99 NH2 ARG A 6 2.386 6.988 -10.667 1.00 24.11 N ATOM 0 H ARG A 6 -0.908 5.748 -3.916 1.00 33.24 H new ATOM 0 HA ARG A 6 -1.332 8.393 -4.669 1.00 53.31 H new ATOM 0 HB2 ARG A 6 -0.989 5.805 -5.891 1.00 3.14 H new ATOM 0 HB3 ARG A 6 -2.320 6.616 -6.692 1.00 3.14 H new ATOM 0 HG2 ARG A 6 -0.951 8.083 -7.732 1.00 24.13 H new ATOM 0 HG3 ARG A 6 -0.042 8.414 -6.270 1.00 24.13 H new ATOM 0 HD2 ARG A 6 1.537 6.792 -6.706 1.00 23.14 H new ATOM 0 HD3 ARG A 6 0.388 5.721 -7.482 1.00 23.14 H new ATOM 0 HE ARG A 6 0.841 8.109 -9.071 1.00 25.31 H new ATOM 0 HH11 ARG A 6 2.177 4.968 -8.168 1.00 72.44 H new ATOM 0 HH12 ARG A 6 3.106 4.804 -9.662 1.00 72.44 H new ATOM 0 HH21 ARG A 6 2.035 7.890 -10.989 1.00 24.11 H new ATOM 0 HH22 ARG A 6 3.026 6.452 -11.252 1.00 24.11 H new ATOM 113 N HIS A 7 -4.075 6.667 -4.241 1.00 42.52 N ATOM 114 CA HIS A 7 -5.528 6.761 -4.160 1.00 31.01 C ATOM 115 C HIS A 7 -5.951 7.671 -3.011 1.00 5.33 C ATOM 116 O HIS A 7 -7.079 8.161 -2.977 1.00 20.14 O ATOM 117 CB HIS A 7 -6.140 5.372 -3.977 1.00 73.11 C ATOM 118 CG HIS A 7 -6.911 4.895 -5.169 1.00 54.53 C ATOM 119 ND1 HIS A 7 -8.195 4.399 -5.086 1.00 52.21 N ATOM 120 CD2 HIS A 7 -6.574 4.843 -6.479 1.00 43.20 C ATOM 121 CE1 HIS A 7 -8.613 4.061 -6.293 1.00 31.53 C ATOM 122 NE2 HIS A 7 -7.648 4.320 -7.156 1.00 40.51 N ATOM 0 H HIS A 7 -3.688 5.791 -3.889 1.00 42.52 H new ATOM 0 HA HIS A 7 -5.892 7.191 -5.093 1.00 31.01 H new ATOM 0 HB2 HIS A 7 -5.344 4.659 -3.760 1.00 73.11 H new ATOM 0 HB3 HIS A 7 -6.800 5.386 -3.110 1.00 73.11 H new ATOM 0 HD2 HIS A 7 -5.635 5.155 -6.911 1.00 43.20 H new ATOM 0 HE1 HIS A 7 -9.580 3.644 -6.533 1.00 31.53 H new ATOM 0 HE2 HIS A 7 -7.693 4.158 -8.162 1.00 40.51 H new ATOM 130 N ALA A 8 -5.037 7.893 -2.071 1.00 70.31 N ATOM 131 CA ALA A 8 -5.315 8.745 -0.922 1.00 24.35 C ATOM 132 C ALA A 8 -5.288 10.219 -1.311 1.00 71.35 C ATOM 133 O ALA A 8 -5.886 11.060 -0.640 1.00 30.31 O ATOM 134 CB ALA A 8 -4.313 8.473 0.191 1.00 62.01 C ATOM 0 H ALA A 8 -4.098 7.494 -2.083 1.00 70.31 H new ATOM 0 HA ALA A 8 -6.316 8.510 -0.561 1.00 24.35 H new ATOM 0 HB1 ALA A 8 -4.532 9.116 1.043 1.00 62.01 H new ATOM 0 HB2 ALA A 8 -4.383 7.429 0.497 1.00 62.01 H new ATOM 0 HB3 ALA A 8 -3.305 8.679 -0.169 1.00 62.01 H new ATOM 140 N PHE A 9 -4.591 10.525 -2.400 1.00 42.43 N ATOM 141 CA PHE A 9 -4.485 11.899 -2.879 1.00 31.13 C ATOM 142 C PHE A 9 -5.853 12.441 -3.281 1.00 52.44 C ATOM 143 O PHE A 9 -6.089 13.649 -3.246 1.00 43.34 O ATOM 144 CB PHE A 9 -3.524 11.975 -4.067 1.00 2.13 C ATOM 145 CG PHE A 9 -2.434 12.994 -3.892 1.00 30.33 C ATOM 146 CD1 PHE A 9 -2.718 14.349 -3.951 1.00 32.43 C ATOM 147 CD2 PHE A 9 -1.126 12.597 -3.668 1.00 23.43 C ATOM 148 CE1 PHE A 9 -1.717 15.288 -3.791 1.00 30.12 C ATOM 149 CE2 PHE A 9 -0.120 13.531 -3.507 1.00 14.44 C ATOM 150 CZ PHE A 9 -0.417 14.879 -3.567 1.00 62.12 C ATOM 0 H PHE A 9 -4.091 9.841 -2.968 1.00 42.43 H new ATOM 0 HA PHE A 9 -4.095 12.512 -2.066 1.00 31.13 H new ATOM 0 HB2 PHE A 9 -3.073 10.995 -4.222 1.00 2.13 H new ATOM 0 HB3 PHE A 9 -4.090 12.212 -4.968 1.00 2.13 H new ATOM 0 HD1 PHE A 9 -3.733 14.675 -4.124 1.00 32.43 H new ATOM 0 HD2 PHE A 9 -0.889 11.544 -3.619 1.00 23.43 H new ATOM 0 HE1 PHE A 9 -1.951 16.341 -3.841 1.00 30.12 H new ATOM 0 HE2 PHE A 9 0.896 13.208 -3.335 1.00 14.44 H new ATOM 0 HZ PHE A 9 0.366 15.612 -3.439 1.00 62.12 H new ATOM 160 N ARG A 10 -6.751 11.540 -3.664 1.00 73.33 N ATOM 161 CA ARG A 10 -8.095 11.927 -4.076 1.00 33.04 C ATOM 162 C ARG A 10 -8.934 12.343 -2.871 1.00 1.33 C ATOM 163 O ARG A 10 -9.862 13.135 -3.028 1.00 33.23 O ATOM 164 CB ARG A 10 -8.779 10.773 -4.812 1.00 4.21 C ATOM 165 CG ARG A 10 -9.844 11.225 -5.797 1.00 13.32 C ATOM 166 CD ARG A 10 -9.497 10.818 -7.220 1.00 25.31 C ATOM 167 NE ARG A 10 -9.827 9.420 -7.485 1.00 52.13 N ATOM 168 CZ ARG A 10 -9.655 8.836 -8.666 1.00 32.43 C ATOM 169 NH1 ARG A 10 -9.158 9.524 -9.684 1.00 53.10 N ATOM 170 NH2 ARG A 10 -9.980 7.559 -8.829 1.00 51.51 N ATOM 0 H ARG A 10 -6.572 10.536 -3.698 1.00 73.33 H new ATOM 0 HA ARG A 10 -8.009 12.779 -4.750 1.00 33.04 H new ATOM 0 HB2 ARG A 10 -8.024 10.195 -5.346 1.00 4.21 H new ATOM 0 HB3 ARG A 10 -9.233 10.105 -4.080 1.00 4.21 H new ATOM 0 HG2 ARG A 10 -10.805 10.793 -5.518 1.00 13.32 H new ATOM 0 HG3 ARG A 10 -9.954 12.308 -5.744 1.00 13.32 H new ATOM 0 HD2 ARG A 10 -10.034 11.457 -7.921 1.00 25.31 H new ATOM 0 HD3 ARG A 10 -8.433 10.979 -7.394 1.00 25.31 H new ATOM 0 HE ARG A 10 -10.210 8.862 -6.722 1.00 52.13 H new ATOM 0 HH11 ARG A 10 -8.906 10.505 -9.562 1.00 53.10 H new ATOM 0 HH12 ARG A 10 -9.027 9.073 -10.589 1.00 53.10 H new ATOM 0 HH21 ARG A 10 -10.362 7.026 -8.048 1.00 51.51 H new ATOM 0 HH22 ARG A 10 -9.848 7.111 -9.736 1.00 51.51 H new ATOM 198 N MET A 12 -7.927 14.061 -0.379 1.00 20.23 N ATOM 199 CA MET A 12 -7.570 15.450 -0.116 1.00 40.11 C ATOM 200 C MET A 12 -8.294 16.388 -1.077 1.00 3.33 C ATOM 201 O MET A 12 -8.524 17.557 -0.764 1.00 20.53 O ATOM 202 CB MET A 12 -6.057 15.642 -0.240 1.00 13.43 C ATOM 203 CG MET A 12 -5.346 15.746 1.100 1.00 73.51 C ATOM 204 SD MET A 12 -5.278 17.437 1.722 1.00 70.43 S ATOM 205 CE MET A 12 -3.714 17.414 2.594 1.00 31.45 C ATOM 0 HA MET A 12 -7.877 15.692 0.901 1.00 40.11 H new ATOM 0 HB2 MET A 12 -5.638 14.807 -0.801 1.00 13.43 H new ATOM 0 HB3 MET A 12 -5.860 16.545 -0.818 1.00 13.43 H new ATOM 0 HG2 MET A 12 -5.857 15.116 1.828 1.00 73.51 H new ATOM 0 HG3 MET A 12 -4.332 15.359 1.000 1.00 73.51 H new ATOM 0 HE1 MET A 12 -3.529 18.393 3.036 1.00 31.45 H new ATOM 0 HE2 MET A 12 -3.747 16.661 3.381 1.00 31.45 H new ATOM 0 HE3 MET A 12 -2.912 17.174 1.896 1.00 31.45 H new ATOM 215 N PHE A 13 -8.650 15.870 -2.247 1.00 61.33 N ATOM 216 CA PHE A 13 -9.347 16.662 -3.254 1.00 65.12 C ATOM 217 C PHE A 13 -10.773 16.973 -2.810 1.00 41.02 C ATOM 218 O PHE A 13 -11.323 16.337 -1.910 1.00 44.45 O ATOM 219 CB PHE A 13 -9.367 15.921 -4.592 1.00 71.55 C ATOM 220 CG PHE A 13 -8.296 16.372 -5.544 1.00 73.42 C ATOM 221 CD1 PHE A 13 -6.968 16.395 -5.152 1.00 45.01 C ATOM 222 CD2 PHE A 13 -8.618 16.772 -6.831 1.00 73.41 C ATOM 223 CE1 PHE A 13 -5.980 16.810 -6.026 1.00 15.43 C ATOM 224 CE2 PHE A 13 -7.635 17.188 -7.709 1.00 73.43 C ATOM 225 CZ PHE A 13 -6.315 17.206 -7.306 1.00 44.02 C ATOM 0 H PHE A 13 -8.467 14.905 -2.522 1.00 61.33 H new ATOM 0 HA PHE A 13 -8.810 17.603 -3.376 1.00 65.12 H new ATOM 0 HB2 PHE A 13 -9.252 14.853 -4.408 1.00 71.55 H new ATOM 0 HB3 PHE A 13 -10.341 16.061 -5.061 1.00 71.55 H new ATOM 0 HD1 PHE A 13 -6.701 16.085 -4.152 1.00 45.01 H new ATOM 0 HD2 PHE A 13 -9.649 16.759 -7.152 1.00 73.41 H new ATOM 0 HE1 PHE A 13 -4.948 16.824 -5.708 1.00 15.43 H new ATOM 0 HE2 PHE A 13 -7.899 17.499 -8.709 1.00 73.43 H new ATOM 0 HZ PHE A 13 -5.545 17.529 -7.991 1.00 44.02 H new ATOM 235 N PRO A 14 -11.387 17.976 -3.456 1.00 34.55 N ATOM 236 CA PRO A 14 -12.757 18.395 -3.145 1.00 73.30 C ATOM 237 C PRO A 14 -13.797 17.405 -3.660 1.00 11.14 C ATOM 238 O PRO A 14 -14.954 17.431 -3.239 1.00 62.22 O ATOM 239 CB PRO A 14 -12.891 19.736 -3.870 1.00 42.13 C ATOM 240 CG PRO A 14 -11.916 19.658 -4.994 1.00 24.02 C ATOM 241 CD PRO A 14 -10.792 18.777 -4.538 1.00 74.44 C ATOM 0 HA PRO A 14 -12.930 18.456 -2.071 1.00 73.30 H new ATOM 0 HB2 PRO A 14 -13.906 19.888 -4.236 1.00 42.13 H new ATOM 0 HB3 PRO A 14 -12.664 20.570 -3.206 1.00 42.13 H new ATOM 0 HG2 PRO A 14 -12.389 19.249 -5.887 1.00 24.02 H new ATOM 0 HG3 PRO A 14 -11.547 20.650 -5.254 1.00 24.02 H new ATOM 0 HD2 PRO A 14 -10.426 18.146 -5.347 1.00 74.44 H new ATOM 0 HD3 PRO A 14 -9.944 19.363 -4.182 1.00 74.44 H new ATOM 249 N SER A 15 -13.378 16.534 -4.571 1.00 64.52 N ATOM 250 CA SER A 15 -14.274 15.537 -5.146 1.00 10.14 C ATOM 251 C SER A 15 -14.642 14.477 -4.112 1.00 13.44 C ATOM 252 O SER A 15 -15.701 13.855 -4.194 1.00 51.15 O ATOM 253 CB SER A 15 -13.623 14.875 -6.361 1.00 41.04 C ATOM 254 OG SER A 15 -14.400 13.785 -6.826 1.00 31.34 O ATOM 0 H SER A 15 -12.423 16.498 -4.928 1.00 64.52 H new ATOM 0 HA SER A 15 -15.186 16.044 -5.462 1.00 10.14 H new ATOM 0 HB2 SER A 15 -13.505 15.608 -7.159 1.00 41.04 H new ATOM 0 HB3 SER A 15 -12.624 14.527 -6.098 1.00 41.04 H new ATOM 0 HG SER A 15 -13.963 13.380 -7.604 1.00 31.34 H new ATOM 260 N SER A 16 -13.760 14.278 -3.138 1.00 0.13 N ATOM 261 CA SER A 16 -13.989 13.291 -2.089 1.00 11.42 C ATOM 262 C SER A 16 -15.112 13.739 -1.158 1.00 21.11 C ATOM 263 O SER A 16 -15.859 12.916 -0.630 1.00 12.21 O ATOM 264 CB SER A 16 -12.707 13.062 -1.286 1.00 60.24 C ATOM 265 OG SER A 16 -12.696 13.847 -0.107 1.00 34.45 O ATOM 0 H SER A 16 -12.880 14.787 -3.053 1.00 0.13 H new ATOM 0 HA SER A 16 -14.284 12.355 -2.563 1.00 11.42 H new ATOM 0 HB2 SER A 16 -12.621 12.007 -1.025 1.00 60.24 H new ATOM 0 HB3 SER A 16 -11.841 13.310 -1.900 1.00 60.24 H new ATOM 0 HG SER A 16 -11.867 13.681 0.389 1.00 34.45 H new