USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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= -0.266 K(o=-0.27,f=-1.1) USER MOD Single : A 11 SER OG : rot 180:sc= 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 39 N LYS A 3 5.566 -1.903 -1.269 1.00 22.21 N ATOM 40 CA LYS A 3 5.574 -2.717 -2.479 1.00 11.40 C ATOM 41 C LYS A 3 5.998 -1.889 -3.688 1.00 51.01 C ATOM 42 O LYS A 3 6.550 -2.419 -4.652 1.00 61.23 O ATOM 43 CB LYS A 3 4.189 -3.320 -2.721 1.00 73.32 C ATOM 44 CG LYS A 3 4.116 -4.810 -2.435 1.00 61.33 C ATOM 45 CD LYS A 3 3.811 -5.605 -3.694 1.00 21.43 C ATOM 46 CE LYS A 3 3.987 -7.099 -3.466 1.00 15.14 C ATOM 47 NZ LYS A 3 2.726 -7.851 -3.720 1.00 45.41 N ATOM 0 HA LYS A 3 6.295 -3.523 -2.341 1.00 11.40 H new ATOM 0 HB2 LYS A 3 3.462 -2.802 -2.095 1.00 73.32 H new ATOM 0 HB3 LYS A 3 3.901 -3.143 -3.757 1.00 73.32 H new ATOM 0 HG2 LYS A 3 5.062 -5.147 -2.011 1.00 61.33 H new ATOM 0 HG3 LYS A 3 3.346 -5.001 -1.688 1.00 61.33 H new ATOM 0 HD2 LYS A 3 2.789 -5.403 -4.015 1.00 21.43 H new ATOM 0 HD3 LYS A 3 4.469 -5.279 -4.500 1.00 21.43 H new ATOM 0 HE2 LYS A 3 4.773 -7.476 -4.120 1.00 15.14 H new ATOM 0 HE3 LYS A 3 4.314 -7.274 -2.441 1.00 15.14 H new ATOM 0 HZ1 LYS A 3 2.887 -8.865 -3.554 1.00 45.41 H new ATOM 0 HZ2 LYS A 3 1.982 -7.509 -3.078 1.00 45.41 H new ATOM 0 HZ3 LYS A 3 2.427 -7.705 -4.705 1.00 45.41 H new ATOM 61 N ASP A 4 5.737 -0.588 -3.629 1.00 44.32 N ATOM 62 CA ASP A 4 6.095 0.314 -4.719 1.00 34.44 C ATOM 63 C ASP A 4 7.590 0.614 -4.707 1.00 42.12 C ATOM 64 O ASP A 4 8.154 1.052 -5.711 1.00 61.51 O ATOM 65 CB ASP A 4 5.299 1.616 -4.613 1.00 63.21 C ATOM 66 CG ASP A 4 4.307 1.782 -5.747 1.00 61.33 C ATOM 67 OD1 ASP A 4 3.185 1.243 -5.638 1.00 43.33 O ATOM 68 OD2 ASP A 4 4.652 2.451 -6.744 1.00 30.34 O ATOM 0 H ASP A 4 5.279 -0.134 -2.839 1.00 44.32 H new ATOM 0 HA ASP A 4 5.850 -0.177 -5.661 1.00 34.44 H new ATOM 0 HB2 ASP A 4 4.766 1.636 -3.662 1.00 63.21 H new ATOM 0 HB3 ASP A 4 5.988 2.461 -4.610 1.00 63.21 H new ATOM 73 N LEU A 5 8.227 0.378 -3.566 1.00 20.34 N ATOM 74 CA LEU A 5 9.658 0.624 -3.422 1.00 72.15 C ATOM 75 C LEU A 5 10.457 -0.220 -4.410 1.00 60.02 C ATOM 76 O LEU A 5 11.607 0.091 -4.719 1.00 44.20 O ATOM 77 CB LEU A 5 10.107 0.319 -1.993 1.00 23.54 C ATOM 78 CG LEU A 5 10.890 1.425 -1.284 1.00 64.45 C ATOM 79 CD1 LEU A 5 11.320 0.971 0.102 1.00 30.20 C ATOM 80 CD2 LEU A 5 12.100 1.835 -2.112 1.00 11.22 C ATOM 0 H LEU A 5 7.775 0.016 -2.726 1.00 20.34 H new ATOM 0 HA LEU A 5 9.844 1.676 -3.637 1.00 72.15 H new ATOM 0 HB2 LEU A 5 9.224 0.088 -1.398 1.00 23.54 H new ATOM 0 HB3 LEU A 5 10.723 -0.580 -2.011 1.00 23.54 H new ATOM 0 HG LEU A 5 10.238 2.292 -1.173 1.00 64.45 H new ATOM 0 HD11 LEU A 5 11.876 1.771 0.591 1.00 30.20 H new ATOM 0 HD12 LEU A 5 10.438 0.727 0.695 1.00 30.20 H new ATOM 0 HD13 LEU A 5 11.955 0.089 0.015 1.00 30.20 H new ATOM 0 HD21 LEU A 5 12.646 2.623 -1.593 1.00 11.22 H new ATOM 0 HD22 LEU A 5 12.753 0.974 -2.253 1.00 11.22 H new ATOM 0 HD23 LEU A 5 11.769 2.202 -3.083 1.00 11.22 H new ATOM 92 N ARG A 6 9.839 -1.288 -4.904 1.00 12.12 N ATOM 93 CA ARG A 6 10.492 -2.176 -5.858 1.00 22.25 C ATOM 94 C ARG A 6 10.562 -1.533 -7.239 1.00 44.05 C ATOM 95 O ARG A 6 11.372 -1.928 -8.079 1.00 72.03 O ATOM 96 CB ARG A 6 9.745 -3.508 -5.941 1.00 20.54 C ATOM 97 CG ARG A 6 10.361 -4.606 -5.089 1.00 31.33 C ATOM 98 CD ARG A 6 10.087 -5.984 -5.672 1.00 11.21 C ATOM 99 NE ARG A 6 10.421 -7.052 -4.733 1.00 40.34 N ATOM 100 CZ ARG A 6 11.666 -7.409 -4.440 1.00 3.14 C ATOM 101 NH1 ARG A 6 12.690 -6.786 -5.008 1.00 33.22 N ATOM 102 NH2 ARG A 6 11.890 -8.391 -3.575 1.00 52.34 N ATOM 0 H ARG A 6 8.887 -1.559 -4.659 1.00 12.12 H new ATOM 0 HA ARG A 6 11.508 -2.359 -5.509 1.00 22.25 H new ATOM 0 HB2 ARG A 6 8.712 -3.355 -5.630 1.00 20.54 H new ATOM 0 HB3 ARG A 6 9.720 -3.837 -6.980 1.00 20.54 H new ATOM 0 HG2 ARG A 6 11.437 -4.449 -5.014 1.00 31.33 H new ATOM 0 HG3 ARG A 6 9.959 -4.551 -4.077 1.00 31.33 H new ATOM 0 HD2 ARG A 6 9.035 -6.059 -5.947 1.00 11.21 H new ATOM 0 HD3 ARG A 6 10.665 -6.112 -6.587 1.00 11.21 H new ATOM 0 HE ARG A 6 9.656 -7.551 -4.278 1.00 40.34 H new ATOM 0 HH11 ARG A 6 12.522 -6.030 -5.672 1.00 33.22 H new ATOM 0 HH12 ARG A 6 13.645 -7.063 -4.781 1.00 33.22 H new ATOM 0 HH21 ARG A 6 11.105 -8.872 -3.135 1.00 52.34 H new ATOM 0 HH22 ARG A 6 12.847 -8.665 -3.351 1.00 52.34 H new ATOM 116 N HIS A 7 9.709 -0.540 -7.469 1.00 34.24 N ATOM 117 CA HIS A 7 9.674 0.158 -8.749 1.00 32.02 C ATOM 118 C HIS A 7 10.867 1.099 -8.887 1.00 61.53 C ATOM 119 O HIS A 7 11.192 1.547 -9.986 1.00 71.24 O ATOM 120 CB HIS A 7 8.370 0.945 -8.889 1.00 63.22 C ATOM 121 CG HIS A 7 8.561 2.430 -8.855 1.00 53.01 C ATOM 122 ND1 HIS A 7 8.899 3.171 -9.968 1.00 4.04 N ATOM 123 CD2 HIS A 7 8.456 3.313 -7.834 1.00 60.24 C ATOM 124 CE1 HIS A 7 8.997 4.445 -9.632 1.00 54.13 C ATOM 125 NE2 HIS A 7 8.732 4.558 -8.343 1.00 52.12 N ATOM 0 H HIS A 7 9.032 -0.201 -6.785 1.00 34.24 H new ATOM 0 HA HIS A 7 9.727 -0.587 -9.543 1.00 32.02 H new ATOM 0 HB2 HIS A 7 7.888 0.670 -9.827 1.00 63.22 H new ATOM 0 HB3 HIS A 7 7.692 0.655 -8.086 1.00 63.22 H new ATOM 0 HD2 HIS A 7 8.202 3.081 -6.810 1.00 60.24 H new ATOM 0 HE1 HIS A 7 9.251 5.256 -10.298 1.00 54.13 H new ATOM 0 HE2 HIS A 7 8.732 5.429 -7.812 1.00 52.12 H new ATOM 133 N ALA A 8 11.515 1.394 -7.765 1.00 62.42 N ATOM 134 CA ALA A 8 12.673 2.280 -7.762 1.00 73.50 C ATOM 135 C ALA A 8 13.882 1.605 -8.401 1.00 51.21 C ATOM 136 O ALA A 8 14.889 2.254 -8.686 1.00 13.11 O ATOM 137 CB ALA A 8 12.999 2.716 -6.342 1.00 0.35 C ATOM 0 H ALA A 8 11.258 1.033 -6.846 1.00 62.42 H new ATOM 0 HA ALA A 8 12.427 3.162 -8.354 1.00 73.50 H new ATOM 0 HB1 ALA A 8 13.866 3.377 -6.354 1.00 0.35 H new ATOM 0 HB2 ALA A 8 12.145 3.245 -5.919 1.00 0.35 H new ATOM 0 HB3 ALA A 8 13.220 1.839 -5.734 1.00 0.35 H new ATOM 143 N PHE A 9 13.776 0.299 -8.624 1.00 4.34 N ATOM 144 CA PHE A 9 14.863 -0.463 -9.228 1.00 34.53 C ATOM 145 C PHE A 9 14.998 -0.135 -10.712 1.00 3.44 C ATOM 146 O PHE A 9 15.988 -0.494 -11.350 1.00 75.40 O ATOM 147 CB PHE A 9 14.623 -1.964 -9.046 1.00 41.31 C ATOM 148 CG PHE A 9 15.389 -2.558 -7.899 1.00 32.41 C ATOM 149 CD1 PHE A 9 15.079 -2.219 -6.592 1.00 34.12 C ATOM 150 CD2 PHE A 9 16.418 -3.457 -8.128 1.00 23.14 C ATOM 151 CE1 PHE A 9 15.782 -2.764 -5.535 1.00 22.44 C ATOM 152 CE2 PHE A 9 17.125 -4.006 -7.074 1.00 42.12 C ATOM 153 CZ PHE A 9 16.806 -3.660 -5.776 1.00 11.21 C ATOM 0 H PHE A 9 12.949 -0.253 -8.396 1.00 4.34 H new ATOM 0 HA PHE A 9 15.790 -0.186 -8.727 1.00 34.53 H new ATOM 0 HB2 PHE A 9 13.558 -2.137 -8.890 1.00 41.31 H new ATOM 0 HB3 PHE A 9 14.899 -2.482 -9.964 1.00 41.31 H new ATOM 0 HD1 PHE A 9 14.279 -1.521 -6.397 1.00 34.12 H new ATOM 0 HD2 PHE A 9 16.671 -3.732 -9.141 1.00 23.14 H new ATOM 0 HE1 PHE A 9 15.531 -2.490 -4.521 1.00 22.44 H new ATOM 0 HE2 PHE A 9 17.926 -4.705 -7.266 1.00 42.12 H new ATOM 0 HZ PHE A 9 17.356 -4.089 -4.951 1.00 11.21 H new ATOM 163 N ARG A 10 13.997 0.551 -11.254 1.00 31.34 N ATOM 164 CA ARG A 10 14.003 0.927 -12.662 1.00 72.22 C ATOM 165 C ARG A 10 14.745 2.244 -12.870 1.00 72.21 C ATOM 166 O ARG A 10 15.271 2.507 -13.951 1.00 52.54 O ATOM 167 CB ARG A 10 12.570 1.048 -13.186 1.00 25.13 C ATOM 168 CG ARG A 10 12.423 0.666 -14.649 1.00 74.04 C ATOM 169 CD ARG A 10 12.409 -0.844 -14.833 1.00 13.44 C ATOM 170 NE ARG A 10 12.318 -1.223 -16.240 1.00 23.31 N ATOM 171 CZ ARG A 10 11.221 -1.072 -16.973 1.00 12.11 C ATOM 172 NH1 ARG A 10 10.127 -0.551 -16.435 1.00 12.13 N ATOM 173 NH2 ARG A 10 11.217 -1.441 -18.247 1.00 75.43 N ATOM 0 H ARG A 10 13.172 0.858 -10.739 1.00 31.34 H new ATOM 0 HA ARG A 10 14.521 0.146 -13.218 1.00 72.22 H new ATOM 0 HB2 ARG A 10 11.918 0.413 -12.586 1.00 25.13 H new ATOM 0 HB3 ARG A 10 12.228 2.074 -13.051 1.00 25.13 H new ATOM 0 HG2 ARG A 10 11.501 1.090 -15.046 1.00 74.04 H new ATOM 0 HG3 ARG A 10 13.244 1.096 -15.222 1.00 74.04 H new ATOM 0 HD2 ARG A 10 13.314 -1.270 -14.401 1.00 13.44 H new ATOM 0 HD3 ARG A 10 11.565 -1.268 -14.288 1.00 13.44 H new ATOM 0 HE ARG A 10 13.143 -1.626 -16.685 1.00 23.31 H new ATOM 0 HH11 ARG A 10 10.127 -0.265 -15.456 1.00 12.13 H new ATOM 0 HH12 ARG A 10 9.286 -0.436 -17.000 1.00 12.13 H new ATOM 0 HH21 ARG A 10 12.057 -1.841 -18.665 1.00 75.43 H new ATOM 0 HH22 ARG A 10 10.374 -1.325 -18.809 1.00 75.43 H new ATOM 187 N SER A 11 14.782 3.067 -11.827 1.00 41.23 N ATOM 188 CA SER A 11 15.456 4.359 -11.897 1.00 34.32 C ATOM 189 C SER A 11 16.936 4.183 -12.221 1.00 71.42 C ATOM 190 O SER A 11 17.565 5.067 -12.801 1.00 53.41 O ATOM 191 CB SER A 11 15.298 5.112 -10.574 1.00 73.34 C ATOM 192 OG SER A 11 16.146 6.246 -10.529 1.00 60.10 O ATOM 0 H SER A 11 14.354 2.863 -10.924 1.00 41.23 H new ATOM 0 HA SER A 11 14.994 4.940 -12.695 1.00 34.32 H new ATOM 0 HB2 SER A 11 14.261 5.424 -10.451 1.00 73.34 H new ATOM 0 HB3 SER A 11 15.531 4.446 -9.743 1.00 73.34 H new ATOM 0 HG SER A 11 16.025 6.711 -9.675 1.00 60.10 H new ATOM 198 N MET A 12 17.486 3.034 -11.842 1.00 74.53 N ATOM 199 CA MET A 12 18.892 2.740 -12.094 1.00 32.04 C ATOM 200 C MET A 12 19.145 2.529 -13.583 1.00 5.50 C ATOM 201 O MET A 12 20.250 2.765 -14.074 1.00 55.42 O ATOM 202 CB MET A 12 19.324 1.499 -11.310 1.00 73.24 C ATOM 203 CG MET A 12 20.296 1.800 -10.182 1.00 0.44 C ATOM 204 SD MET A 12 20.897 0.309 -9.366 1.00 10.15 S ATOM 205 CE MET A 12 22.273 0.968 -8.427 1.00 61.21 C ATOM 0 H MET A 12 16.980 2.292 -11.359 1.00 74.53 H new ATOM 0 HA MET A 12 19.481 3.594 -11.761 1.00 32.04 H new ATOM 0 HB2 MET A 12 18.439 1.015 -10.897 1.00 73.24 H new ATOM 0 HB3 MET A 12 19.785 0.788 -11.996 1.00 73.24 H new ATOM 0 HG2 MET A 12 21.144 2.360 -10.578 1.00 0.44 H new ATOM 0 HG3 MET A 12 19.807 2.440 -9.447 1.00 0.44 H new ATOM 0 HE1 MET A 12 22.749 0.164 -7.866 1.00 61.21 H new ATOM 0 HE2 MET A 12 22.998 1.414 -9.108 1.00 61.21 H new ATOM 0 HE3 MET A 12 21.910 1.728 -7.734 1.00 61.21 H new ATOM 215 N PHE A 13 18.117 2.084 -14.297 1.00 12.13 N ATOM 216 CA PHE A 13 18.229 1.841 -15.730 1.00 61.31 C ATOM 217 C PHE A 13 18.173 3.151 -16.510 1.00 74.24 C ATOM 218 O PHE A 13 17.740 4.186 -16.004 1.00 54.10 O ATOM 219 CB PHE A 13 17.112 0.906 -16.199 1.00 62.03 C ATOM 220 CG PHE A 13 17.501 -0.545 -16.188 1.00 55.12 C ATOM 221 CD1 PHE A 13 18.243 -1.069 -15.143 1.00 3.04 C ATOM 222 CD2 PHE A 13 17.123 -1.385 -17.224 1.00 1.42 C ATOM 223 CE1 PHE A 13 18.602 -2.404 -15.129 1.00 40.21 C ATOM 224 CE2 PHE A 13 17.478 -2.720 -17.215 1.00 64.15 C ATOM 225 CZ PHE A 13 18.220 -3.230 -16.168 1.00 32.14 C ATOM 0 H PHE A 13 17.196 1.884 -13.906 1.00 12.13 H new ATOM 0 HA PHE A 13 19.193 1.368 -15.919 1.00 61.31 H new ATOM 0 HB2 PHE A 13 16.240 1.045 -15.560 1.00 62.03 H new ATOM 0 HB3 PHE A 13 16.814 1.187 -17.209 1.00 62.03 H new ATOM 0 HD1 PHE A 13 18.545 -0.427 -14.329 1.00 3.04 H new ATOM 0 HD2 PHE A 13 16.545 -0.991 -18.047 1.00 1.42 H new ATOM 0 HE1 PHE A 13 19.180 -2.800 -14.307 1.00 40.21 H new ATOM 0 HE2 PHE A 13 17.175 -3.365 -18.027 1.00 64.15 H new ATOM 0 HZ PHE A 13 18.501 -4.273 -16.162 1.00 32.14 H new ATOM 235 N PRO A 14 18.621 3.106 -17.774 1.00 3.34 N ATOM 236 CA PRO A 14 18.633 4.280 -18.651 1.00 53.25 C ATOM 237 C PRO A 14 17.237 4.650 -19.142 1.00 43.54 C ATOM 238 O PRO A 14 17.029 5.732 -19.692 1.00 11.12 O ATOM 239 CB PRO A 14 19.512 3.838 -19.824 1.00 1.12 C ATOM 240 CG PRO A 14 19.385 2.354 -19.854 1.00 1.01 C ATOM 241 CD PRO A 14 19.152 1.906 -18.442 1.00 54.34 C ATOM 0 HA PRO A 14 18.999 5.169 -18.137 1.00 53.25 H new ATOM 0 HB2 PRO A 14 19.176 4.283 -20.760 1.00 1.12 H new ATOM 0 HB3 PRO A 14 20.548 4.144 -19.680 1.00 1.12 H new ATOM 0 HG2 PRO A 14 18.558 2.050 -20.496 1.00 1.01 H new ATOM 0 HG3 PRO A 14 20.288 1.898 -20.259 1.00 1.01 H new ATOM 0 HD2 PRO A 14 18.445 1.078 -18.397 1.00 54.34 H new ATOM 0 HD3 PRO A 14 20.075 1.563 -17.974 1.00 54.34 H new ATOM 249 N SER A 15 16.284 3.746 -18.940 1.00 44.12 N ATOM 250 CA SER A 15 14.909 3.977 -19.366 1.00 32.25 C ATOM 251 C SER A 15 14.221 4.989 -18.455 1.00 1.14 C ATOM 252 O SER A 15 13.117 5.450 -18.743 1.00 11.41 O ATOM 253 CB SER A 15 14.126 2.662 -19.368 1.00 43.24 C ATOM 254 OG SER A 15 13.370 2.522 -20.558 1.00 71.45 O ATOM 0 H SER A 15 16.439 2.847 -18.484 1.00 44.12 H new ATOM 0 HA SER A 15 14.931 4.381 -20.378 1.00 32.25 H new ATOM 0 HB2 SER A 15 14.816 1.824 -19.271 1.00 43.24 H new ATOM 0 HB3 SER A 15 13.461 2.629 -18.505 1.00 43.24 H new ATOM 0 HG SER A 15 12.880 1.674 -20.536 1.00 71.45 H new ATOM 260 N SER A 16 14.883 5.330 -17.353 1.00 73.03 N ATOM 261 CA SER A 16 14.335 6.285 -16.397 1.00 33.41 C ATOM 262 C SER A 16 14.408 7.706 -16.946 1.00 11.32 C ATOM 263 O SER A 16 13.549 8.539 -16.657 1.00 71.22 O ATOM 264 CB SER A 16 15.090 6.199 -15.069 1.00 53.01 C ATOM 265 OG SER A 16 16.038 7.246 -14.953 1.00 34.01 O ATOM 0 H SER A 16 15.799 4.959 -17.101 1.00 73.03 H new ATOM 0 HA SER A 16 13.288 6.033 -16.228 1.00 33.41 H new ATOM 0 HB2 SER A 16 14.383 6.251 -14.241 1.00 53.01 H new ATOM 0 HB3 SER A 16 15.596 5.236 -14.996 1.00 53.01 H new ATOM 0 HG SER A 16 16.506 7.170 -14.095 1.00 34.01 H new