USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=5 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 Set 1.1: A 11 SER OG : rot 7:sc= 0.838 USER MOD Set 1.2: A 16 SER OG : rot -38:sc= 0.4 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HE2:sc= 0.5 K(o=0.5,f=-2.1!) USER MOD Single : A 12 MET CE :methyl -165:sc= -0.0469 (180deg=-0.53) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 5.347 -2.563 -1.922 1.00 23.23 N ATOM 40 CA LYS A 3 5.871 -3.248 -3.098 1.00 31.24 C ATOM 41 C LYS A 3 6.195 -2.253 -4.207 1.00 64.23 C ATOM 42 O LYS A 3 6.831 -2.604 -5.202 1.00 14.20 O ATOM 43 CB LYS A 3 4.861 -4.281 -3.603 1.00 42.03 C ATOM 44 CG LYS A 3 4.804 -5.541 -2.757 1.00 11.22 C ATOM 45 CD LYS A 3 6.096 -6.335 -2.851 1.00 11.15 C ATOM 46 CE LYS A 3 6.740 -6.515 -1.484 1.00 73.23 C ATOM 47 NZ LYS A 3 5.969 -7.459 -0.628 1.00 52.31 N ATOM 0 HA LYS A 3 6.791 -3.758 -2.812 1.00 31.24 H new ATOM 0 HB2 LYS A 3 3.871 -3.826 -3.629 1.00 42.03 H new ATOM 0 HB3 LYS A 3 5.114 -4.553 -4.628 1.00 42.03 H new ATOM 0 HG2 LYS A 3 4.615 -5.274 -1.717 1.00 11.22 H new ATOM 0 HG3 LYS A 3 3.970 -6.162 -3.083 1.00 11.22 H new ATOM 0 HD2 LYS A 3 5.893 -7.312 -3.290 1.00 11.15 H new ATOM 0 HD3 LYS A 3 6.791 -5.824 -3.517 1.00 11.15 H new ATOM 0 HE2 LYS A 3 7.758 -6.885 -1.608 1.00 73.23 H new ATOM 0 HE3 LYS A 3 6.811 -5.548 -0.986 1.00 73.23 H new ATOM 0 HZ1 LYS A 3 6.440 -7.555 0.294 1.00 52.31 H new ATOM 0 HZ2 LYS A 3 5.005 -7.093 -0.489 1.00 52.31 H new ATOM 0 HZ3 LYS A 3 5.923 -8.389 -1.091 1.00 52.31 H new ATOM 61 N ASP A 4 5.757 -1.012 -4.029 1.00 50.04 N ATOM 62 CA ASP A 4 6.003 0.034 -5.015 1.00 3.52 C ATOM 63 C ASP A 4 7.466 0.466 -4.995 1.00 65.33 C ATOM 64 O ASP A 4 7.961 1.064 -5.951 1.00 42.44 O ATOM 65 CB ASP A 4 5.100 1.239 -4.747 1.00 50.43 C ATOM 66 CG ASP A 4 4.072 1.447 -5.842 1.00 63.04 C ATOM 67 OD1 ASP A 4 4.465 1.857 -6.954 1.00 65.44 O ATOM 68 OD2 ASP A 4 2.875 1.201 -5.587 1.00 73.41 O ATOM 0 H ASP A 4 5.230 -0.705 -3.211 1.00 50.04 H new ATOM 0 HA ASP A 4 5.775 -0.370 -6.001 1.00 3.52 H new ATOM 0 HB2 ASP A 4 4.589 1.102 -3.794 1.00 50.43 H new ATOM 0 HB3 ASP A 4 5.713 2.135 -4.653 1.00 50.43 H new ATOM 73 N LEU A 5 8.154 0.159 -3.901 1.00 33.14 N ATOM 74 CA LEU A 5 9.561 0.516 -3.756 1.00 32.45 C ATOM 75 C LEU A 5 10.416 -0.209 -4.790 1.00 33.41 C ATOM 76 O LEU A 5 11.551 0.184 -5.057 1.00 40.44 O ATOM 77 CB LEU A 5 10.050 0.178 -2.346 1.00 10.30 C ATOM 78 CG LEU A 5 11.189 1.043 -1.806 1.00 44.30 C ATOM 79 CD1 LEU A 5 11.027 1.267 -0.311 1.00 24.25 C ATOM 80 CD2 LEU A 5 12.536 0.402 -2.109 1.00 33.44 C ATOM 0 H LEU A 5 7.760 -0.337 -3.101 1.00 33.14 H new ATOM 0 HA LEU A 5 9.657 1.589 -3.920 1.00 32.45 H new ATOM 0 HB2 LEU A 5 9.205 0.256 -1.662 1.00 10.30 H new ATOM 0 HB3 LEU A 5 10.374 -0.863 -2.335 1.00 10.30 H new ATOM 0 HG LEU A 5 11.151 2.012 -2.304 1.00 44.30 H new ATOM 0 HD11 LEU A 5 11.847 1.885 0.055 1.00 24.25 H new ATOM 0 HD12 LEU A 5 10.080 1.771 -0.119 1.00 24.25 H new ATOM 0 HD13 LEU A 5 11.038 0.306 0.204 1.00 24.25 H new ATOM 0 HD21 LEU A 5 13.335 1.032 -1.717 1.00 33.44 H new ATOM 0 HD22 LEU A 5 12.585 -0.581 -1.640 1.00 33.44 H new ATOM 0 HD23 LEU A 5 12.654 0.295 -3.187 1.00 33.44 H new ATOM 92 N ARG A 6 9.862 -1.269 -5.370 1.00 31.32 N ATOM 93 CA ARG A 6 10.573 -2.049 -6.376 1.00 2.41 C ATOM 94 C ARG A 6 10.618 -1.305 -7.708 1.00 22.33 C ATOM 95 O ARG A 6 11.404 -1.644 -8.594 1.00 33.14 O ATOM 96 CB ARG A 6 9.904 -3.412 -6.563 1.00 4.33 C ATOM 97 CG ARG A 6 10.716 -4.570 -6.005 1.00 14.33 C ATOM 98 CD ARG A 6 9.946 -5.879 -6.085 1.00 11.31 C ATOM 99 NE ARG A 6 10.833 -7.038 -6.044 1.00 34.41 N ATOM 100 CZ ARG A 6 10.421 -8.268 -5.755 1.00 64.13 C ATOM 101 NH1 ARG A 6 9.144 -8.497 -5.484 1.00 52.03 N ATOM 102 NH2 ARG A 6 11.289 -9.272 -5.738 1.00 32.11 N ATOM 0 H ARG A 6 8.923 -1.607 -5.160 1.00 31.32 H new ATOM 0 HA ARG A 6 11.595 -2.199 -6.028 1.00 2.41 H new ATOM 0 HB2 ARG A 6 8.927 -3.398 -6.079 1.00 4.33 H new ATOM 0 HB3 ARG A 6 9.731 -3.580 -7.626 1.00 4.33 H new ATOM 0 HG2 ARG A 6 11.650 -4.661 -6.559 1.00 14.33 H new ATOM 0 HG3 ARG A 6 10.980 -4.364 -4.968 1.00 14.33 H new ATOM 0 HD2 ARG A 6 9.238 -5.935 -5.258 1.00 11.31 H new ATOM 0 HD3 ARG A 6 9.363 -5.901 -7.006 1.00 11.31 H new ATOM 0 HE ARG A 6 11.822 -6.896 -6.248 1.00 34.41 H new ATOM 0 HH11 ARG A 6 8.474 -7.728 -5.497 1.00 52.03 H new ATOM 0 HH12 ARG A 6 8.831 -9.442 -5.263 1.00 52.03 H new ATOM 0 HH21 ARG A 6 12.272 -9.100 -5.947 1.00 32.11 H new ATOM 0 HH22 ARG A 6 10.973 -10.216 -5.516 1.00 32.11 H new ATOM 116 N HIS A 7 9.770 -0.291 -7.842 1.00 51.23 N ATOM 117 CA HIS A 7 9.713 0.501 -9.066 1.00 73.32 C ATOM 118 C HIS A 7 10.908 1.445 -9.159 1.00 34.02 C ATOM 119 O HIS A 7 11.212 1.973 -10.228 1.00 11.33 O ATOM 120 CB HIS A 7 8.411 1.300 -9.121 1.00 54.32 C ATOM 121 CG HIS A 7 7.222 0.482 -9.522 1.00 52.10 C ATOM 122 ND1 HIS A 7 5.942 0.750 -9.085 1.00 53.32 N ATOM 123 CD2 HIS A 7 7.124 -0.602 -10.326 1.00 31.40 C ATOM 124 CE1 HIS A 7 5.108 -0.135 -9.602 1.00 2.14 C ATOM 125 NE2 HIS A 7 5.800 -0.967 -10.359 1.00 4.21 N ATOM 0 H HIS A 7 9.113 0.002 -7.119 1.00 51.23 H new ATOM 0 HA HIS A 7 9.747 -0.183 -9.914 1.00 73.32 H new ATOM 0 HB2 HIS A 7 8.224 1.742 -8.142 1.00 54.32 H new ATOM 0 HB3 HIS A 7 8.529 2.123 -9.825 1.00 54.32 H new ATOM 0 HD1 HIS A 7 5.680 1.512 -8.460 1.00 53.32 H new ATOM 0 HD2 HIS A 7 7.936 -1.090 -10.845 1.00 31.40 H new ATOM 0 HE1 HIS A 7 4.042 -0.172 -9.434 1.00 2.14 H new ATOM 133 N ALA A 8 11.580 1.653 -8.032 1.00 22.34 N ATOM 134 CA ALA A 8 12.742 2.532 -7.986 1.00 71.12 C ATOM 135 C ALA A 8 13.952 1.878 -8.645 1.00 74.31 C ATOM 136 O ALA A 8 14.872 2.561 -9.094 1.00 51.30 O ATOM 137 CB ALA A 8 13.062 2.910 -6.548 1.00 20.34 C ATOM 0 H ALA A 8 11.340 1.225 -7.138 1.00 22.34 H new ATOM 0 HA ALA A 8 12.503 3.438 -8.543 1.00 71.12 H new ATOM 0 HB1 ALA A 8 13.932 3.567 -6.529 1.00 20.34 H new ATOM 0 HB2 ALA A 8 12.208 3.426 -6.109 1.00 20.34 H new ATOM 0 HB3 ALA A 8 13.275 2.008 -5.974 1.00 20.34 H new ATOM 143 N PHE A 9 13.944 0.550 -8.699 1.00 60.03 N ATOM 144 CA PHE A 9 15.042 -0.197 -9.302 1.00 40.20 C ATOM 145 C PHE A 9 15.126 0.074 -10.801 1.00 53.33 C ATOM 146 O PHE A 9 16.179 -0.094 -11.415 1.00 43.24 O ATOM 147 CB PHE A 9 14.865 -1.696 -9.052 1.00 52.05 C ATOM 148 CG PHE A 9 15.446 -2.159 -7.747 1.00 63.35 C ATOM 149 CD1 PHE A 9 14.966 -1.665 -6.545 1.00 44.15 C ATOM 150 CD2 PHE A 9 16.473 -3.089 -7.723 1.00 24.11 C ATOM 151 CE1 PHE A 9 15.499 -2.089 -5.343 1.00 21.43 C ATOM 152 CE2 PHE A 9 17.010 -3.518 -6.523 1.00 53.43 C ATOM 153 CZ PHE A 9 16.523 -3.016 -5.332 1.00 31.31 C ATOM 0 H PHE A 9 13.190 -0.031 -8.333 1.00 60.03 H new ATOM 0 HA PHE A 9 15.971 0.134 -8.839 1.00 40.20 H new ATOM 0 HB2 PHE A 9 13.802 -1.937 -9.073 1.00 52.05 H new ATOM 0 HB3 PHE A 9 15.333 -2.250 -9.866 1.00 52.05 H new ATOM 0 HD1 PHE A 9 14.166 -0.940 -6.548 1.00 44.15 H new ATOM 0 HD2 PHE A 9 16.858 -3.483 -8.652 1.00 24.11 H new ATOM 0 HE1 PHE A 9 15.115 -1.696 -4.413 1.00 21.43 H new ATOM 0 HE2 PHE A 9 17.809 -4.245 -6.517 1.00 53.43 H new ATOM 0 HZ PHE A 9 16.942 -3.348 -4.394 1.00 31.31 H new ATOM 163 N ARG A 10 14.007 0.494 -11.384 1.00 3.01 N ATOM 164 CA ARG A 10 13.953 0.787 -12.811 1.00 72.31 C ATOM 165 C ARG A 10 14.571 2.149 -13.111 1.00 13.44 C ATOM 166 O ARG A 10 15.063 2.390 -14.213 1.00 11.21 O ATOM 167 CB ARG A 10 12.506 0.751 -13.306 1.00 14.33 C ATOM 168 CG ARG A 10 12.104 -0.581 -13.918 1.00 52.41 C ATOM 169 CD ARG A 10 11.889 -0.462 -15.419 1.00 3.51 C ATOM 170 NE ARG A 10 11.412 -1.711 -16.004 1.00 63.55 N ATOM 171 CZ ARG A 10 11.119 -1.855 -17.292 1.00 13.10 C ATOM 172 NH1 ARG A 10 11.253 -0.831 -18.124 1.00 21.40 N ATOM 173 NH2 ARG A 10 10.690 -3.024 -17.750 1.00 21.33 N ATOM 0 H ARG A 10 13.126 0.639 -10.890 1.00 3.01 H new ATOM 0 HA ARG A 10 14.528 0.024 -13.335 1.00 72.31 H new ATOM 0 HB2 ARG A 10 11.840 0.974 -12.472 1.00 14.33 H new ATOM 0 HB3 ARG A 10 12.364 1.539 -14.046 1.00 14.33 H new ATOM 0 HG2 ARG A 10 12.877 -1.323 -13.718 1.00 52.41 H new ATOM 0 HG3 ARG A 10 11.189 -0.939 -13.445 1.00 52.41 H new ATOM 0 HD2 ARG A 10 11.169 0.331 -15.620 1.00 3.51 H new ATOM 0 HD3 ARG A 10 12.824 -0.172 -15.897 1.00 3.51 H new ATOM 0 HE ARG A 10 11.297 -2.518 -15.390 1.00 63.55 H new ATOM 0 HH11 ARG A 10 11.582 0.070 -17.776 1.00 21.40 H new ATOM 0 HH12 ARG A 10 11.027 -0.944 -19.112 1.00 21.40 H new ATOM 0 HH21 ARG A 10 10.585 -3.814 -17.113 1.00 21.33 H new ATOM 0 HH22 ARG A 10 10.465 -3.133 -18.739 1.00 21.33 H new ATOM 187 N SER A 11 14.541 3.037 -12.122 1.00 14.31 N ATOM 188 CA SER A 11 15.094 4.377 -12.281 1.00 14.23 C ATOM 189 C SER A 11 16.619 4.340 -12.270 1.00 52.21 C ATOM 190 O SER A 11 17.276 5.287 -12.701 1.00 3.01 O ATOM 191 CB SER A 11 14.587 5.296 -11.168 1.00 13.24 C ATOM 192 OG SER A 11 14.191 6.554 -11.686 1.00 15.32 O ATOM 0 H SER A 11 14.140 2.853 -11.203 1.00 14.31 H new ATOM 0 HA SER A 11 14.764 4.768 -13.244 1.00 14.23 H new ATOM 0 HB2 SER A 11 13.744 4.827 -10.660 1.00 13.24 H new ATOM 0 HB3 SER A 11 15.370 5.436 -10.423 1.00 13.24 H new ATOM 0 HG SER A 11 14.223 6.529 -12.665 1.00 15.32 H new ATOM 198 N MET A 12 17.174 3.239 -11.774 1.00 42.35 N ATOM 199 CA MET A 12 18.622 3.077 -11.708 1.00 40.44 C ATOM 200 C MET A 12 19.209 2.864 -13.100 1.00 22.30 C ATOM 201 O MET A 12 20.403 3.069 -13.319 1.00 2.11 O ATOM 202 CB MET A 12 18.984 1.899 -10.803 1.00 21.32 C ATOM 203 CG MET A 12 19.671 2.313 -9.512 1.00 10.04 C ATOM 204 SD MET A 12 20.536 0.946 -8.716 1.00 4.03 S ATOM 205 CE MET A 12 19.343 -0.374 -8.918 1.00 12.12 C ATOM 0 H MET A 12 16.644 2.446 -11.412 1.00 42.35 H new ATOM 0 HA MET A 12 19.046 3.990 -11.290 1.00 40.44 H new ATOM 0 HB2 MET A 12 18.077 1.345 -10.561 1.00 21.32 H new ATOM 0 HB3 MET A 12 19.636 1.218 -11.350 1.00 21.32 H new ATOM 0 HG2 MET A 12 20.381 3.113 -9.723 1.00 10.04 H new ATOM 0 HG3 MET A 12 18.929 2.718 -8.824 1.00 10.04 H new ATOM 0 HE1 MET A 12 19.602 -1.202 -8.258 1.00 12.12 H new ATOM 0 HE2 MET A 12 18.348 -0.007 -8.666 1.00 12.12 H new ATOM 0 HE3 MET A 12 19.352 -0.717 -9.952 1.00 12.12 H new ATOM 215 N PHE A 13 18.363 2.450 -14.037 1.00 71.23 N ATOM 216 CA PHE A 13 18.799 2.207 -15.408 1.00 12.15 C ATOM 217 C PHE A 13 18.774 3.497 -16.223 1.00 31.32 C ATOM 218 O PHE A 13 18.140 4.484 -15.850 1.00 42.32 O ATOM 219 CB PHE A 13 17.907 1.154 -16.070 1.00 4.42 C ATOM 220 CG PHE A 13 18.498 -0.226 -16.055 1.00 62.42 C ATOM 221 CD1 PHE A 13 19.034 -0.753 -14.891 1.00 11.21 C ATOM 222 CD2 PHE A 13 18.518 -0.998 -17.206 1.00 44.21 C ATOM 223 CE1 PHE A 13 19.578 -2.023 -14.874 1.00 21.40 C ATOM 224 CE2 PHE A 13 19.061 -2.269 -17.195 1.00 53.11 C ATOM 225 CZ PHE A 13 19.592 -2.782 -16.028 1.00 3.10 C ATOM 0 H PHE A 13 17.372 2.276 -13.873 1.00 71.23 H new ATOM 0 HA PHE A 13 19.824 1.837 -15.377 1.00 12.15 H new ATOM 0 HB2 PHE A 13 16.943 1.134 -15.561 1.00 4.42 H new ATOM 0 HB3 PHE A 13 17.716 1.448 -17.102 1.00 4.42 H new ATOM 0 HD1 PHE A 13 19.026 -0.164 -13.986 1.00 11.21 H new ATOM 0 HD2 PHE A 13 18.105 -0.602 -18.122 1.00 44.21 H new ATOM 0 HE1 PHE A 13 19.992 -2.422 -13.960 1.00 21.40 H new ATOM 0 HE2 PHE A 13 19.070 -2.861 -18.099 1.00 53.11 H new ATOM 0 HZ PHE A 13 20.017 -3.775 -16.018 1.00 3.10 H new ATOM 235 N PRO A 14 19.481 3.489 -17.363 1.00 14.13 N ATOM 236 CA PRO A 14 19.556 4.650 -18.255 1.00 61.30 C ATOM 237 C PRO A 14 18.265 4.865 -19.037 1.00 70.53 C ATOM 238 O PRO A 14 18.121 5.853 -19.756 1.00 53.32 O ATOM 239 CB PRO A 14 20.703 4.294 -19.204 1.00 23.41 C ATOM 240 CG PRO A 14 20.738 2.804 -19.213 1.00 45.35 C ATOM 241 CD PRO A 14 20.260 2.347 -17.869 1.00 31.33 C ATOM 0 HA PRO A 14 19.712 5.578 -17.704 1.00 61.30 H new ATOM 0 HB2 PRO A 14 20.528 4.692 -20.204 1.00 23.41 H new ATOM 0 HB3 PRO A 14 21.648 4.710 -18.856 1.00 23.41 H new ATOM 0 HG2 PRO A 14 20.101 2.408 -20.004 1.00 45.35 H new ATOM 0 HG3 PRO A 14 21.748 2.443 -19.406 1.00 45.35 H new ATOM 0 HD2 PRO A 14 19.647 1.449 -17.947 1.00 31.33 H new ATOM 0 HD3 PRO A 14 21.094 2.108 -17.209 1.00 31.33 H new ATOM 249 N SER A 15 17.328 3.932 -18.892 1.00 45.52 N ATOM 250 CA SER A 15 16.050 4.019 -19.588 1.00 70.42 C ATOM 251 C SER A 15 15.083 4.930 -18.838 1.00 64.01 C ATOM 252 O SER A 15 13.967 5.178 -19.293 1.00 72.31 O ATOM 253 CB SER A 15 15.437 2.626 -19.747 1.00 33.14 C ATOM 254 OG SER A 15 14.320 2.460 -18.890 1.00 52.15 O ATOM 0 H SER A 15 17.431 3.108 -18.299 1.00 45.52 H new ATOM 0 HA SER A 15 16.230 4.445 -20.575 1.00 70.42 H new ATOM 0 HB2 SER A 15 15.131 2.476 -20.782 1.00 33.14 H new ATOM 0 HB3 SER A 15 16.187 1.867 -19.523 1.00 33.14 H new ATOM 0 HG SER A 15 13.945 1.563 -19.011 1.00 52.15 H new ATOM 260 N SER A 16 15.522 5.426 -17.685 1.00 55.14 N ATOM 261 CA SER A 16 14.695 6.307 -16.869 1.00 11.21 C ATOM 262 C SER A 16 14.671 7.719 -17.447 1.00 12.04 C ATOM 263 O SER A 16 13.726 8.476 -17.224 1.00 25.33 O ATOM 264 CB SER A 16 15.215 6.341 -15.431 1.00 0.24 C ATOM 265 OG SER A 16 14.176 6.656 -14.520 1.00 1.41 O ATOM 0 H SER A 16 16.445 5.233 -17.296 1.00 55.14 H new ATOM 0 HA SER A 16 13.678 5.915 -16.871 1.00 11.21 H new ATOM 0 HB2 SER A 16 15.647 5.374 -15.174 1.00 0.24 H new ATOM 0 HB3 SER A 16 16.013 7.079 -15.347 1.00 0.24 H new ATOM 0 HG SER A 16 13.588 7.332 -14.916 1.00 1.41 H new