USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 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 180:sc= 0 USER MOD Set 1.2: A 16 SER OG : rot -130:sc= -0.322 USER MOD Single : A 3 LYS NZ :NH3+ 156:sc= -0.0329 (180deg=-0.241) USER MOD Single : A 7 HIS : no HD1:sc= 0 K(o=0,f=-0.6) 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 ----------------------------------------------------------------- ATOM 39 N LYS A 3 6.115 -2.676 -1.659 1.00 44.31 N ATOM 40 CA LYS A 3 6.004 -3.461 -2.882 1.00 75.15 C ATOM 41 C LYS A 3 6.197 -2.581 -4.113 1.00 64.45 C ATOM 42 O LYS A 3 6.703 -3.036 -5.140 1.00 22.24 O ATOM 43 CB LYS A 3 4.640 -4.152 -2.946 1.00 73.32 C ATOM 44 CG LYS A 3 4.622 -5.525 -2.296 1.00 5.11 C ATOM 45 CD LYS A 3 3.819 -5.521 -1.006 1.00 44.20 C ATOM 46 CE LYS A 3 2.485 -6.230 -1.178 1.00 51.01 C ATOM 47 NZ LYS A 3 2.659 -7.688 -1.423 1.00 23.53 N ATOM 0 HA LYS A 3 6.789 -4.218 -2.871 1.00 75.15 H new ATOM 0 HB2 LYS A 3 3.898 -3.519 -2.459 1.00 73.32 H new ATOM 0 HB3 LYS A 3 4.340 -4.249 -3.989 1.00 73.32 H new ATOM 0 HG2 LYS A 3 4.196 -6.251 -2.989 1.00 5.11 H new ATOM 0 HG3 LYS A 3 5.644 -5.844 -2.089 1.00 5.11 H new ATOM 0 HD2 LYS A 3 4.392 -6.009 -0.218 1.00 44.20 H new ATOM 0 HD3 LYS A 3 3.647 -4.493 -0.686 1.00 44.20 H new ATOM 0 HE2 LYS A 3 1.877 -6.082 -0.285 1.00 51.01 H new ATOM 0 HE3 LYS A 3 1.942 -5.784 -2.011 1.00 51.01 H new ATOM 0 HZ1 LYS A 3 1.796 -8.193 -1.137 1.00 23.53 H new ATOM 0 HZ2 LYS A 3 2.837 -7.851 -2.435 1.00 23.53 H new ATOM 0 HZ3 LYS A 3 3.466 -8.039 -0.868 1.00 23.53 H new ATOM 61 N ASP A 4 5.794 -1.321 -4.003 1.00 54.44 N ATOM 62 CA ASP A 4 5.925 -0.376 -5.107 1.00 25.41 C ATOM 63 C ASP A 4 7.316 0.251 -5.122 1.00 13.31 C ATOM 64 O ASP A 4 7.751 0.798 -6.136 1.00 62.54 O ATOM 65 CB ASP A 4 4.860 0.716 -5.002 1.00 22.04 C ATOM 66 CG ASP A 4 3.854 0.655 -6.134 1.00 64.04 C ATOM 67 OD1 ASP A 4 3.265 -0.425 -6.348 1.00 21.55 O ATOM 68 OD2 ASP A 4 3.656 1.688 -6.807 1.00 70.12 O ATOM 0 H ASP A 4 5.373 -0.929 -3.160 1.00 54.44 H new ATOM 0 HA ASP A 4 5.782 -0.922 -6.039 1.00 25.41 H new ATOM 0 HB2 ASP A 4 4.338 0.620 -4.050 1.00 22.04 H new ATOM 0 HB3 ASP A 4 5.344 1.693 -5.002 1.00 22.04 H new ATOM 73 N LEU A 5 8.008 0.171 -3.991 1.00 34.23 N ATOM 74 CA LEU A 5 9.349 0.732 -3.873 1.00 20.02 C ATOM 75 C LEU A 5 10.320 0.023 -4.811 1.00 64.11 C ATOM 76 O LEU A 5 11.395 0.541 -5.116 1.00 14.41 O ATOM 77 CB LEU A 5 9.844 0.622 -2.430 1.00 1.04 C ATOM 78 CG LEU A 5 10.761 1.747 -1.947 1.00 34.21 C ATOM 79 CD1 LEU A 5 9.999 2.707 -1.047 1.00 15.11 C ATOM 80 CD2 LEU A 5 11.968 1.175 -1.219 1.00 3.24 C ATOM 0 H LEU A 5 7.662 -0.277 -3.142 1.00 34.23 H new ATOM 0 HA LEU A 5 9.302 1.784 -4.155 1.00 20.02 H new ATOM 0 HB2 LEU A 5 8.976 0.580 -1.772 1.00 1.04 H new ATOM 0 HB3 LEU A 5 10.374 -0.324 -2.320 1.00 1.04 H new ATOM 0 HG LEU A 5 11.115 2.300 -2.817 1.00 34.21 H new ATOM 0 HD11 LEU A 5 10.667 3.501 -0.713 1.00 15.11 H new ATOM 0 HD12 LEU A 5 9.167 3.142 -1.601 1.00 15.11 H new ATOM 0 HD13 LEU A 5 9.616 2.167 -0.181 1.00 15.11 H new ATOM 0 HD21 LEU A 5 12.609 1.989 -0.882 1.00 3.24 H new ATOM 0 HD22 LEU A 5 11.633 0.597 -0.358 1.00 3.24 H new ATOM 0 HD23 LEU A 5 12.527 0.528 -1.895 1.00 3.24 H new ATOM 92 N ARG A 6 9.934 -1.164 -5.267 1.00 63.12 N ATOM 93 CA ARG A 6 10.771 -1.944 -6.172 1.00 14.22 C ATOM 94 C ARG A 6 10.741 -1.358 -7.580 1.00 53.05 C ATOM 95 O ARG A 6 11.602 -1.658 -8.408 1.00 23.44 O ATOM 96 CB ARG A 6 10.304 -3.400 -6.204 1.00 21.43 C ATOM 97 CG ARG A 6 11.107 -4.276 -7.151 1.00 60.45 C ATOM 98 CD ARG A 6 10.344 -4.551 -8.438 1.00 11.41 C ATOM 99 NE ARG A 6 9.636 -5.827 -8.393 1.00 63.30 N ATOM 100 CZ ARG A 6 9.003 -6.353 -9.435 1.00 73.43 C ATOM 101 NH1 ARG A 6 8.989 -5.716 -10.598 1.00 30.12 N ATOM 102 NH2 ARG A 6 8.381 -7.520 -9.316 1.00 5.10 N ATOM 0 H ARG A 6 9.048 -1.607 -5.025 1.00 63.12 H new ATOM 0 HA ARG A 6 11.796 -1.906 -5.803 1.00 14.22 H new ATOM 0 HB2 ARG A 6 10.366 -3.815 -5.198 1.00 21.43 H new ATOM 0 HB3 ARG A 6 9.254 -3.430 -6.497 1.00 21.43 H new ATOM 0 HG2 ARG A 6 12.053 -3.788 -7.385 1.00 60.45 H new ATOM 0 HG3 ARG A 6 11.347 -5.219 -6.660 1.00 60.45 H new ATOM 0 HD2 ARG A 6 9.630 -3.747 -8.615 1.00 11.41 H new ATOM 0 HD3 ARG A 6 11.039 -4.551 -9.278 1.00 11.41 H new ATOM 0 HE ARG A 6 9.627 -6.343 -7.513 1.00 63.30 H new ATOM 0 HH11 ARG A 6 9.465 -4.819 -10.694 1.00 30.12 H new ATOM 0 HH12 ARG A 6 8.502 -6.123 -11.396 1.00 30.12 H new ATOM 0 HH21 ARG A 6 8.389 -8.014 -8.423 1.00 5.10 H new ATOM 0 HH22 ARG A 6 7.895 -7.923 -10.117 1.00 5.10 H new ATOM 116 N HIS A 7 9.743 -0.521 -7.847 1.00 1.22 N ATOM 117 CA HIS A 7 9.601 0.107 -9.155 1.00 51.45 C ATOM 118 C HIS A 7 10.626 1.223 -9.337 1.00 32.11 C ATOM 119 O HIS A 7 10.871 1.678 -10.454 1.00 21.23 O ATOM 120 CB HIS A 7 8.187 0.665 -9.326 1.00 64.21 C ATOM 121 CG HIS A 7 7.166 -0.381 -9.652 1.00 22.32 C ATOM 122 ND1 HIS A 7 6.147 -0.731 -8.792 1.00 34.21 N ATOM 123 CD2 HIS A 7 7.010 -1.154 -10.752 1.00 24.20 C ATOM 124 CE1 HIS A 7 5.409 -1.675 -9.348 1.00 71.33 C ATOM 125 NE2 HIS A 7 5.912 -1.950 -10.539 1.00 14.35 N ATOM 0 H HIS A 7 9.021 -0.262 -7.175 1.00 1.22 H new ATOM 0 HA HIS A 7 9.778 -0.653 -9.916 1.00 51.45 H new ATOM 0 HB2 HIS A 7 7.893 1.175 -8.408 1.00 64.21 H new ATOM 0 HB3 HIS A 7 8.194 1.414 -10.118 1.00 64.21 H new ATOM 0 HD2 HIS A 7 7.634 -1.146 -11.634 1.00 24.20 H new ATOM 0 HE1 HIS A 7 4.542 -2.143 -8.905 1.00 71.33 H new ATOM 0 HE2 HIS A 7 5.544 -2.641 -11.193 1.00 14.35 H new ATOM 133 N ALA A 8 11.220 1.659 -8.231 1.00 43.22 N ATOM 134 CA ALA A 8 12.219 2.720 -8.269 1.00 0.22 C ATOM 135 C ALA A 8 13.543 2.208 -8.825 1.00 43.21 C ATOM 136 O ALA A 8 14.370 2.986 -9.302 1.00 71.13 O ATOM 137 CB ALA A 8 12.419 3.306 -6.879 1.00 23.12 C ATOM 0 H ALA A 8 11.027 1.294 -7.298 1.00 43.22 H new ATOM 0 HA ALA A 8 11.855 3.504 -8.933 1.00 0.22 H new ATOM 0 HB1 ALA A 8 13.168 4.097 -6.922 1.00 23.12 H new ATOM 0 HB2 ALA A 8 11.476 3.718 -6.519 1.00 23.12 H new ATOM 0 HB3 ALA A 8 12.757 2.524 -6.199 1.00 23.12 H new ATOM 143 N PHE A 9 13.739 0.895 -8.760 1.00 0.40 N ATOM 144 CA PHE A 9 14.964 0.280 -9.256 1.00 24.31 C ATOM 145 C PHE A 9 15.080 0.440 -10.769 1.00 33.40 C ATOM 146 O PHE A 9 16.175 0.379 -11.329 1.00 35.34 O ATOM 147 CB PHE A 9 15.001 -1.204 -8.884 1.00 62.23 C ATOM 148 CG PHE A 9 15.612 -1.470 -7.538 1.00 61.12 C ATOM 149 CD1 PHE A 9 15.303 -0.667 -6.452 1.00 22.52 C ATOM 150 CD2 PHE A 9 16.495 -2.523 -7.359 1.00 51.11 C ATOM 151 CE1 PHE A 9 15.865 -0.910 -5.212 1.00 53.44 C ATOM 152 CE2 PHE A 9 17.059 -2.770 -6.122 1.00 22.22 C ATOM 153 CZ PHE A 9 16.743 -1.963 -5.047 1.00 13.12 C ATOM 0 H PHE A 9 13.065 0.237 -8.369 1.00 0.40 H new ATOM 0 HA PHE A 9 15.809 0.786 -8.790 1.00 24.31 H new ATOM 0 HB2 PHE A 9 13.985 -1.599 -8.897 1.00 62.23 H new ATOM 0 HB3 PHE A 9 15.564 -1.747 -9.643 1.00 62.23 H new ATOM 0 HD1 PHE A 9 14.616 0.157 -6.575 1.00 22.52 H new ATOM 0 HD2 PHE A 9 16.745 -3.158 -8.196 1.00 51.11 H new ATOM 0 HE1 PHE A 9 15.617 -0.277 -4.373 1.00 53.44 H new ATOM 0 HE2 PHE A 9 17.746 -3.593 -5.996 1.00 22.22 H new ATOM 0 HZ PHE A 9 17.182 -2.155 -4.079 1.00 13.12 H new ATOM 163 N ARG A 10 13.942 0.644 -11.425 1.00 31.03 N ATOM 164 CA ARG A 10 13.914 0.811 -12.873 1.00 21.12 C ATOM 165 C ARG A 10 14.447 2.184 -13.272 1.00 72.11 C ATOM 166 O ARG A 10 14.945 2.369 -14.382 1.00 62.44 O ATOM 167 CB ARG A 10 12.490 0.631 -13.401 1.00 14.31 C ATOM 168 CG ARG A 10 12.369 0.820 -14.904 1.00 63.44 C ATOM 169 CD ARG A 10 11.199 0.032 -15.472 1.00 52.44 C ATOM 170 NE ARG A 10 10.261 0.889 -16.192 1.00 54.42 N ATOM 171 CZ ARG A 10 10.456 1.311 -17.436 1.00 45.15 C ATOM 172 NH1 ARG A 10 11.551 0.956 -18.096 1.00 12.54 N ATOM 173 NH2 ARG A 10 9.556 2.089 -18.024 1.00 63.01 N ATOM 0 H ARG A 10 13.027 0.698 -10.977 1.00 31.03 H new ATOM 0 HA ARG A 10 14.556 0.049 -13.314 1.00 21.12 H new ATOM 0 HB2 ARG A 10 12.138 -0.367 -13.139 1.00 14.31 H new ATOM 0 HB3 ARG A 10 11.833 1.342 -12.900 1.00 14.31 H new ATOM 0 HG2 ARG A 10 12.240 1.879 -15.129 1.00 63.44 H new ATOM 0 HG3 ARG A 10 13.293 0.501 -15.387 1.00 63.44 H new ATOM 0 HD2 ARG A 10 11.574 -0.740 -16.144 1.00 52.44 H new ATOM 0 HD3 ARG A 10 10.677 -0.477 -14.662 1.00 52.44 H new ATOM 0 HE ARG A 10 9.409 1.180 -15.713 1.00 54.42 H new ATOM 0 HH11 ARG A 10 12.245 0.358 -17.648 1.00 12.54 H new ATOM 0 HH12 ARG A 10 11.699 1.281 -19.051 1.00 12.54 H new ATOM 0 HH21 ARG A 10 8.713 2.364 -17.520 1.00 63.01 H new ATOM 0 HH22 ARG A 10 9.708 2.412 -18.980 1.00 63.01 H new ATOM 187 N SER A 11 14.337 3.144 -12.359 1.00 61.13 N ATOM 188 CA SER A 11 14.804 4.501 -12.618 1.00 15.24 C ATOM 189 C SER A 11 16.326 4.573 -12.557 1.00 3.12 C ATOM 190 O SER A 11 16.941 5.458 -13.152 1.00 12.05 O ATOM 191 CB SER A 11 14.195 5.474 -11.605 1.00 71.44 C ATOM 192 OG SER A 11 13.591 6.577 -12.258 1.00 10.12 O ATOM 0 H SER A 11 13.929 3.007 -11.434 1.00 61.13 H new ATOM 0 HA SER A 11 14.485 4.784 -13.621 1.00 15.24 H new ATOM 0 HB2 SER A 11 13.453 4.955 -10.998 1.00 71.44 H new ATOM 0 HB3 SER A 11 14.970 5.829 -10.926 1.00 71.44 H new ATOM 0 HG SER A 11 13.208 7.183 -11.590 1.00 10.12 H new ATOM 198 N MET A 12 16.928 3.635 -11.833 1.00 62.33 N ATOM 199 CA MET A 12 18.379 3.590 -11.695 1.00 43.32 C ATOM 200 C MET A 12 19.034 3.118 -12.989 1.00 44.33 C ATOM 201 O MET A 12 20.191 3.439 -13.264 1.00 70.21 O ATOM 202 CB MET A 12 18.775 2.665 -10.543 1.00 2.54 C ATOM 203 CG MET A 12 19.933 3.192 -9.711 1.00 3.51 C ATOM 204 SD MET A 12 21.216 1.954 -9.442 1.00 72.24 S ATOM 205 CE MET A 12 22.418 2.906 -8.518 1.00 3.41 C ATOM 0 H MET A 12 16.434 2.896 -11.333 1.00 62.33 H new ATOM 0 HA MET A 12 18.729 4.599 -11.478 1.00 43.32 H new ATOM 0 HB2 MET A 12 17.911 2.515 -9.895 1.00 2.54 H new ATOM 0 HB3 MET A 12 19.043 1.689 -10.947 1.00 2.54 H new ATOM 0 HG2 MET A 12 20.368 4.058 -10.209 1.00 3.51 H new ATOM 0 HG3 MET A 12 19.556 3.534 -8.747 1.00 3.51 H new ATOM 0 HE1 MET A 12 23.274 2.275 -8.277 1.00 3.41 H new ATOM 0 HE2 MET A 12 22.750 3.754 -9.118 1.00 3.41 H new ATOM 0 HE3 MET A 12 21.964 3.269 -7.596 1.00 3.41 H new ATOM 215 N PHE A 13 18.288 2.355 -13.781 1.00 23.22 N ATOM 216 CA PHE A 13 18.798 1.838 -15.046 1.00 35.44 C ATOM 217 C PHE A 13 18.677 2.884 -16.149 1.00 51.33 C ATOM 218 O PHE A 13 17.935 3.861 -16.035 1.00 65.34 O ATOM 219 CB PHE A 13 18.040 0.570 -15.445 1.00 33.34 C ATOM 220 CG PHE A 13 18.815 -0.694 -15.201 1.00 51.45 C ATOM 221 CD1 PHE A 13 19.537 -0.865 -14.032 1.00 4.53 C ATOM 222 CD2 PHE A 13 18.822 -1.710 -16.143 1.00 54.02 C ATOM 223 CE1 PHE A 13 20.252 -2.026 -13.805 1.00 14.13 C ATOM 224 CE2 PHE A 13 19.533 -2.874 -15.922 1.00 5.35 C ATOM 225 CZ PHE A 13 20.250 -3.031 -14.751 1.00 64.45 C ATOM 0 H PHE A 13 17.329 2.081 -13.569 1.00 23.22 H new ATOM 0 HA PHE A 13 19.853 1.596 -14.913 1.00 35.44 H new ATOM 0 HB2 PHE A 13 17.104 0.526 -14.889 1.00 33.34 H new ATOM 0 HB3 PHE A 13 17.780 0.629 -16.502 1.00 33.34 H new ATOM 0 HD1 PHE A 13 19.542 -0.082 -13.288 1.00 4.53 H new ATOM 0 HD2 PHE A 13 18.265 -1.591 -17.061 1.00 54.02 H new ATOM 0 HE1 PHE A 13 20.811 -2.146 -12.889 1.00 14.13 H new ATOM 0 HE2 PHE A 13 19.528 -3.660 -16.663 1.00 5.35 H new ATOM 0 HZ PHE A 13 20.808 -3.939 -14.576 1.00 64.45 H new ATOM 235 N PRO A 14 19.424 2.678 -17.244 1.00 74.31 N ATOM 236 CA PRO A 14 19.418 3.592 -18.390 1.00 25.10 C ATOM 237 C PRO A 14 18.143 3.477 -19.218 1.00 22.51 C ATOM 238 O PRO A 14 17.885 4.300 -20.096 1.00 0.03 O ATOM 239 CB PRO A 14 20.630 3.141 -19.209 1.00 64.01 C ATOM 240 CG PRO A 14 20.817 1.707 -18.852 1.00 34.32 C ATOM 241 CD PRO A 14 20.330 1.535 -17.448 1.00 41.20 C ATOM 0 HA PRO A 14 19.460 4.636 -18.079 1.00 25.10 H new ATOM 0 HB2 PRO A 14 20.453 3.263 -20.278 1.00 64.01 H new ATOM 0 HB3 PRO A 14 21.515 3.729 -18.963 1.00 64.01 H new ATOM 0 HG2 PRO A 14 20.260 1.065 -19.534 1.00 34.32 H new ATOM 0 HG3 PRO A 14 21.866 1.424 -18.933 1.00 34.32 H new ATOM 0 HD2 PRO A 14 19.810 0.586 -17.319 1.00 41.20 H new ATOM 0 HD3 PRO A 14 21.154 1.547 -16.735 1.00 41.20 H new ATOM 249 N SER A 15 17.349 2.450 -18.932 1.00 74.15 N ATOM 250 CA SER A 15 16.101 2.225 -19.654 1.00 2.25 C ATOM 251 C SER A 15 15.064 3.283 -19.287 1.00 61.45 C ATOM 252 O SER A 15 14.071 3.464 -19.992 1.00 33.55 O ATOM 253 CB SER A 15 15.554 0.830 -19.346 1.00 61.01 C ATOM 254 OG SER A 15 16.127 -0.143 -20.203 1.00 1.34 O ATOM 0 H SER A 15 17.547 1.761 -18.206 1.00 74.15 H new ATOM 0 HA SER A 15 16.308 2.299 -20.722 1.00 2.25 H new ATOM 0 HB2 SER A 15 15.765 0.574 -18.308 1.00 61.01 H new ATOM 0 HB3 SER A 15 14.470 0.827 -19.461 1.00 61.01 H new ATOM 0 HG SER A 15 15.763 -1.026 -19.985 1.00 1.34 H new ATOM 260 N SER A 16 15.303 3.978 -18.180 1.00 41.55 N ATOM 261 CA SER A 16 14.389 5.016 -17.717 1.00 73.33 C ATOM 262 C SER A 16 14.699 6.352 -18.386 1.00 23.45 C ATOM 263 O SER A 16 13.833 7.218 -18.497 1.00 35.15 O ATOM 264 CB SER A 16 14.476 5.161 -16.197 1.00 23.52 C ATOM 265 OG SER A 16 13.209 4.969 -15.592 1.00 51.04 O ATOM 0 H SER A 16 16.122 3.841 -17.587 1.00 41.55 H new ATOM 0 HA SER A 16 13.376 4.720 -17.989 1.00 73.33 H new ATOM 0 HB2 SER A 16 15.186 4.435 -15.800 1.00 23.52 H new ATOM 0 HB3 SER A 16 14.857 6.151 -15.944 1.00 23.52 H new ATOM 0 HG SER A 16 13.026 5.708 -14.975 1.00 51.04 H new