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= -0.0254 X(o=-0.025,f=-0.36) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0269 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 -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 6.211 -3.255 -1.446 1.00 33.12 N ATOM 40 CA LYS A 3 6.382 -3.948 -2.717 1.00 52.35 C ATOM 41 C LYS A 3 6.564 -2.952 -3.859 1.00 31.31 C ATOM 42 O LYS A 3 7.199 -3.260 -4.868 1.00 1.23 O ATOM 43 CB LYS A 3 5.176 -4.847 -2.998 1.00 53.23 C ATOM 44 CG LYS A 3 4.059 -4.148 -3.754 1.00 12.20 C ATOM 45 CD LYS A 3 2.818 -5.020 -3.848 1.00 61.00 C ATOM 46 CE LYS A 3 1.579 -4.195 -4.161 1.00 62.10 C ATOM 47 NZ LYS A 3 0.444 -5.048 -4.609 1.00 14.11 N ATOM 0 HA LYS A 3 7.278 -4.564 -2.649 1.00 52.35 H new ATOM 0 HB2 LYS A 3 5.505 -5.713 -3.572 1.00 53.23 H new ATOM 0 HB3 LYS A 3 4.784 -5.221 -2.052 1.00 53.23 H new ATOM 0 HG2 LYS A 3 3.810 -3.212 -3.254 1.00 12.20 H new ATOM 0 HG3 LYS A 3 4.402 -3.892 -4.757 1.00 12.20 H new ATOM 0 HD2 LYS A 3 2.960 -5.774 -4.622 1.00 61.00 H new ATOM 0 HD3 LYS A 3 2.674 -5.552 -2.908 1.00 61.00 H new ATOM 0 HE2 LYS A 3 1.283 -3.633 -3.275 1.00 62.10 H new ATOM 0 HE3 LYS A 3 1.814 -3.466 -4.937 1.00 62.10 H new ATOM 0 HZ1 LYS A 3 -0.381 -4.449 -4.813 1.00 14.11 H new ATOM 0 HZ2 LYS A 3 0.717 -5.565 -5.469 1.00 14.11 H new ATOM 0 HZ3 LYS A 3 0.203 -5.727 -3.859 1.00 14.11 H new ATOM 61 N ASP A 4 6.004 -1.759 -3.692 1.00 63.11 N ATOM 62 CA ASP A 4 6.107 -0.718 -4.708 1.00 4.44 C ATOM 63 C ASP A 4 7.516 -0.133 -4.745 1.00 12.51 C ATOM 64 O ASP A 4 7.924 0.468 -5.740 1.00 10.12 O ATOM 65 CB ASP A 4 5.088 0.391 -4.437 1.00 64.44 C ATOM 66 CG ASP A 4 3.976 0.418 -5.467 1.00 44.24 C ATOM 67 OD1 ASP A 4 3.058 -0.423 -5.373 1.00 23.54 O ATOM 68 OD2 ASP A 4 4.024 1.282 -6.368 1.00 35.13 O ATOM 0 H ASP A 4 5.474 -1.489 -2.863 1.00 63.11 H new ATOM 0 HA ASP A 4 5.894 -1.168 -5.678 1.00 4.44 H new ATOM 0 HB2 ASP A 4 4.658 0.251 -3.445 1.00 64.44 H new ATOM 0 HB3 ASP A 4 5.597 1.355 -4.430 1.00 64.44 H new ATOM 73 N LEU A 5 8.254 -0.311 -3.655 1.00 12.32 N ATOM 74 CA LEU A 5 9.617 0.200 -3.562 1.00 0.41 C ATOM 75 C LEU A 5 10.515 -0.451 -4.608 1.00 65.41 C ATOM 76 O LEU A 5 11.589 0.061 -4.925 1.00 10.21 O ATOM 77 CB LEU A 5 10.182 -0.048 -2.162 1.00 74.21 C ATOM 78 CG LEU A 5 10.378 1.191 -1.288 1.00 22.11 C ATOM 79 CD1 LEU A 5 11.572 2.000 -1.770 1.00 3.13 C ATOM 80 CD2 LEU A 5 9.119 2.046 -1.283 1.00 62.43 C ATOM 0 H LEU A 5 7.931 -0.805 -2.823 1.00 12.32 H new ATOM 0 HA LEU A 5 9.590 1.273 -3.751 1.00 0.41 H new ATOM 0 HB2 LEU A 5 9.516 -0.735 -1.640 1.00 74.21 H new ATOM 0 HB3 LEU A 5 11.143 -0.552 -2.264 1.00 74.21 H new ATOM 0 HG LEU A 5 10.574 0.864 -0.267 1.00 22.11 H new ATOM 0 HD11 LEU A 5 11.696 2.878 -1.136 1.00 3.13 H new ATOM 0 HD12 LEU A 5 12.471 1.386 -1.720 1.00 3.13 H new ATOM 0 HD13 LEU A 5 11.405 2.316 -2.800 1.00 3.13 H new ATOM 0 HD21 LEU A 5 9.277 2.923 -0.656 1.00 62.43 H new ATOM 0 HD22 LEU A 5 8.891 2.364 -2.300 1.00 62.43 H new ATOM 0 HD23 LEU A 5 8.286 1.464 -0.889 1.00 62.43 H new ATOM 92 N ARG A 6 10.068 -1.583 -5.142 1.00 61.14 N ATOM 93 CA ARG A 6 10.831 -2.304 -6.154 1.00 21.42 C ATOM 94 C ARG A 6 10.747 -1.599 -7.504 1.00 52.12 C ATOM 95 O ARG A 6 11.526 -1.882 -8.414 1.00 63.44 O ATOM 96 CB ARG A 6 10.318 -3.740 -6.283 1.00 52.32 C ATOM 97 CG ARG A 6 10.670 -4.622 -5.097 1.00 4.11 C ATOM 98 CD ARG A 6 12.110 -5.106 -5.171 1.00 61.12 C ATOM 99 NE ARG A 6 12.241 -6.311 -5.986 1.00 31.24 N ATOM 100 CZ ARG A 6 11.929 -7.528 -5.553 1.00 55.23 C ATOM 101 NH1 ARG A 6 11.469 -7.700 -4.322 1.00 1.45 N ATOM 102 NH2 ARG A 6 12.075 -8.576 -6.354 1.00 40.31 N ATOM 0 H ARG A 6 9.182 -2.021 -4.891 1.00 61.14 H new ATOM 0 HA ARG A 6 11.874 -2.325 -5.840 1.00 21.42 H new ATOM 0 HB2 ARG A 6 9.235 -3.720 -6.401 1.00 52.32 H new ATOM 0 HB3 ARG A 6 10.730 -4.184 -7.190 1.00 52.32 H new ATOM 0 HG2 ARG A 6 10.519 -4.067 -4.171 1.00 4.11 H new ATOM 0 HG3 ARG A 6 9.998 -5.480 -5.068 1.00 4.11 H new ATOM 0 HD2 ARG A 6 12.737 -4.317 -5.587 1.00 61.12 H new ATOM 0 HD3 ARG A 6 12.477 -5.307 -4.165 1.00 61.12 H new ATOM 0 HE ARG A 6 12.591 -6.213 -6.939 1.00 31.24 H new ATOM 0 HH11 ARG A 6 11.354 -6.897 -3.704 1.00 1.45 H new ATOM 0 HH12 ARG A 6 11.230 -8.635 -3.993 1.00 1.45 H new ATOM 0 HH21 ARG A 6 12.427 -8.448 -7.303 1.00 40.31 H new ATOM 0 HH22 ARG A 6 11.835 -9.510 -6.021 1.00 40.31 H new ATOM 116 N HIS A 7 9.795 -0.679 -7.627 1.00 41.01 N ATOM 117 CA HIS A 7 9.609 0.067 -8.866 1.00 53.34 C ATOM 118 C HIS A 7 10.727 1.087 -9.060 1.00 20.00 C ATOM 119 O HIS A 7 10.915 1.616 -10.155 1.00 61.42 O ATOM 120 CB HIS A 7 8.253 0.774 -8.862 1.00 1.54 C ATOM 121 CG HIS A 7 7.095 -0.150 -9.080 1.00 13.54 C ATOM 122 ND1 HIS A 7 6.890 -1.290 -8.331 1.00 42.43 N ATOM 123 CD2 HIS A 7 6.074 -0.096 -9.967 1.00 44.04 C ATOM 124 CE1 HIS A 7 5.795 -1.898 -8.751 1.00 23.24 C ATOM 125 NE2 HIS A 7 5.281 -1.194 -9.743 1.00 10.04 N ATOM 0 H HIS A 7 9.141 -0.433 -6.884 1.00 41.01 H new ATOM 0 HA HIS A 7 9.639 -0.641 -9.695 1.00 53.34 H new ATOM 0 HB2 HIS A 7 8.123 1.287 -7.909 1.00 1.54 H new ATOM 0 HB3 HIS A 7 8.249 1.538 -9.639 1.00 1.54 H new ATOM 0 HD2 HIS A 7 5.913 0.669 -10.712 1.00 44.04 H new ATOM 0 HE1 HIS A 7 5.389 -2.815 -8.351 1.00 23.24 H new ATOM 0 HE2 HIS A 7 4.433 -1.428 -10.259 1.00 10.04 H new ATOM 133 N ALA A 8 11.466 1.359 -7.989 1.00 74.50 N ATOM 134 CA ALA A 8 12.565 2.314 -8.042 1.00 25.53 C ATOM 135 C ALA A 8 13.773 1.721 -8.760 1.00 22.24 C ATOM 136 O ALA A 8 14.679 2.445 -9.173 1.00 25.33 O ATOM 137 CB ALA A 8 12.948 2.755 -6.637 1.00 45.51 C ATOM 0 H ALA A 8 11.323 0.931 -7.074 1.00 74.50 H new ATOM 0 HA ALA A 8 12.231 3.185 -8.606 1.00 25.53 H new ATOM 0 HB1 ALA A 8 13.770 3.468 -6.691 1.00 45.51 H new ATOM 0 HB2 ALA A 8 12.090 3.226 -6.157 1.00 45.51 H new ATOM 0 HB3 ALA A 8 13.258 1.887 -6.055 1.00 45.51 H new ATOM 143 N PHE A 9 13.780 0.400 -8.904 1.00 60.25 N ATOM 144 CA PHE A 9 14.878 -0.291 -9.571 1.00 51.53 C ATOM 145 C PHE A 9 14.954 0.103 -11.043 1.00 51.55 C ATOM 146 O PHE A 9 16.025 0.077 -11.650 1.00 2.45 O ATOM 147 CB PHE A 9 14.707 -1.806 -9.445 1.00 41.24 C ATOM 148 CG PHE A 9 15.959 -2.516 -9.015 1.00 75.42 C ATOM 149 CD1 PHE A 9 16.460 -2.350 -7.734 1.00 71.33 C ATOM 150 CD2 PHE A 9 16.634 -3.350 -9.892 1.00 33.20 C ATOM 151 CE1 PHE A 9 17.611 -3.003 -7.335 1.00 41.01 C ATOM 152 CE2 PHE A 9 17.785 -4.006 -9.498 1.00 50.23 C ATOM 153 CZ PHE A 9 18.275 -3.831 -8.219 1.00 31.12 C ATOM 0 H PHE A 9 13.038 -0.214 -8.568 1.00 60.25 H new ATOM 0 HA PHE A 9 15.808 0.004 -9.085 1.00 51.53 H new ATOM 0 HB2 PHE A 9 13.915 -2.016 -8.726 1.00 41.24 H new ATOM 0 HB3 PHE A 9 14.382 -2.208 -10.405 1.00 41.24 H new ATOM 0 HD1 PHE A 9 15.945 -1.703 -7.039 1.00 71.33 H new ATOM 0 HD2 PHE A 9 16.257 -3.489 -10.894 1.00 33.20 H new ATOM 0 HE1 PHE A 9 17.991 -2.866 -6.333 1.00 41.01 H new ATOM 0 HE2 PHE A 9 18.301 -4.655 -10.190 1.00 50.23 H new ATOM 0 HZ PHE A 9 19.176 -4.341 -7.910 1.00 31.12 H new ATOM 163 N ARG A 10 13.809 0.468 -11.612 1.00 63.42 N ATOM 164 CA ARG A 10 13.745 0.865 -13.013 1.00 51.23 C ATOM 165 C ARG A 10 14.227 2.302 -13.193 1.00 74.24 C ATOM 166 O ARG A 10 14.713 2.675 -14.261 1.00 21.21 O ATOM 167 CB ARG A 10 12.315 0.726 -13.540 1.00 64.50 C ATOM 168 CG ARG A 10 12.133 -0.434 -14.506 1.00 12.22 C ATOM 169 CD ARG A 10 11.622 0.042 -15.857 1.00 32.22 C ATOM 170 NE ARG A 10 10.191 0.335 -15.829 1.00 24.03 N ATOM 171 CZ ARG A 10 9.250 -0.601 -15.773 1.00 3.25 C ATOM 172 NH1 ARG A 10 9.587 -1.883 -15.738 1.00 52.22 N ATOM 173 NH2 ARG A 10 7.969 -0.255 -15.750 1.00 45.00 N ATOM 0 H ARG A 10 12.914 0.497 -11.124 1.00 63.42 H new ATOM 0 HA ARG A 10 14.400 0.206 -13.582 1.00 51.23 H new ATOM 0 HB2 ARG A 10 11.637 0.596 -12.697 1.00 64.50 H new ATOM 0 HB3 ARG A 10 12.029 1.652 -14.039 1.00 64.50 H new ATOM 0 HG2 ARG A 10 13.083 -0.952 -14.637 1.00 12.22 H new ATOM 0 HG3 ARG A 10 11.432 -1.154 -14.084 1.00 12.22 H new ATOM 0 HD2 ARG A 10 12.169 0.936 -16.157 1.00 32.22 H new ATOM 0 HD3 ARG A 10 11.821 -0.721 -16.609 1.00 32.22 H new ATOM 0 HE ARG A 10 9.898 1.312 -15.854 1.00 24.03 H new ATOM 0 HH11 ARG A 10 10.571 -2.152 -15.754 1.00 52.22 H new ATOM 0 HH12 ARG A 10 8.863 -2.600 -15.695 1.00 52.22 H new ATOM 0 HH21 ARG A 10 7.706 0.730 -15.775 1.00 45.00 H new ATOM 0 HH22 ARG A 10 7.247 -0.974 -15.707 1.00 45.00 H new ATOM 187 N SER A 11 14.087 3.104 -12.142 1.00 70.54 N ATOM 188 CA SER A 11 14.504 4.500 -12.186 1.00 13.32 C ATOM 189 C SER A 11 16.025 4.614 -12.168 1.00 0.14 C ATOM 190 O SER A 11 16.597 5.527 -12.762 1.00 50.21 O ATOM 191 CB SER A 11 13.909 5.269 -11.004 1.00 23.31 C ATOM 192 OG SER A 11 12.660 4.723 -10.617 1.00 60.12 O ATOM 0 H SER A 11 13.688 2.811 -11.250 1.00 70.54 H new ATOM 0 HA SER A 11 14.136 4.934 -13.116 1.00 13.32 H new ATOM 0 HB2 SER A 11 14.600 5.238 -10.161 1.00 23.31 H new ATOM 0 HB3 SER A 11 13.783 6.317 -11.275 1.00 23.31 H new ATOM 0 HG SER A 11 12.302 5.231 -9.859 1.00 60.12 H new ATOM 198 N MET A 12 16.674 3.680 -11.480 1.00 72.45 N ATOM 199 CA MET A 12 18.129 3.674 -11.385 1.00 70.32 C ATOM 200 C MET A 12 18.757 3.194 -12.690 1.00 23.44 C ATOM 201 O MET A 12 19.969 3.298 -12.882 1.00 52.20 O ATOM 202 CB MET A 12 18.582 2.781 -10.228 1.00 60.14 C ATOM 203 CG MET A 12 19.750 3.352 -9.441 1.00 44.05 C ATOM 204 SD MET A 12 19.329 3.692 -7.721 1.00 65.34 S ATOM 205 CE MET A 12 20.430 2.561 -6.874 1.00 5.41 C ATOM 0 H MET A 12 16.215 2.918 -10.980 1.00 72.45 H new ATOM 0 HA MET A 12 18.460 4.695 -11.197 1.00 70.32 H new ATOM 0 HB2 MET A 12 17.742 2.622 -9.552 1.00 60.14 H new ATOM 0 HB3 MET A 12 18.863 1.804 -10.622 1.00 60.14 H new ATOM 0 HG2 MET A 12 20.584 2.650 -9.475 1.00 44.05 H new ATOM 0 HG3 MET A 12 20.088 4.272 -9.917 1.00 44.05 H new ATOM 0 HE1 MET A 12 20.288 2.653 -5.797 1.00 5.41 H new ATOM 0 HE2 MET A 12 20.210 1.539 -7.183 1.00 5.41 H new ATOM 0 HE3 MET A 12 21.463 2.802 -7.126 1.00 5.41 H new ATOM 215 N PHE A 13 17.926 2.667 -13.583 1.00 22.22 N ATOM 216 CA PHE A 13 18.401 2.169 -14.869 1.00 10.33 C ATOM 217 C PHE A 13 18.482 3.298 -15.892 1.00 55.04 C ATOM 218 O PHE A 13 17.891 4.365 -15.725 1.00 51.21 O ATOM 219 CB PHE A 13 17.478 1.063 -15.384 1.00 51.20 C ATOM 220 CG PHE A 13 18.044 -0.318 -15.214 1.00 41.45 C ATOM 221 CD1 PHE A 13 18.722 -0.665 -14.057 1.00 62.32 C ATOM 222 CD2 PHE A 13 17.898 -1.268 -16.212 1.00 11.01 C ATOM 223 CE1 PHE A 13 19.245 -1.935 -13.899 1.00 51.11 C ATOM 224 CE2 PHE A 13 18.418 -2.539 -16.059 1.00 61.53 C ATOM 225 CZ PHE A 13 19.092 -2.873 -14.901 1.00 34.52 C ATOM 0 H PHE A 13 16.920 2.574 -13.440 1.00 22.22 H new ATOM 0 HA PHE A 13 19.401 1.760 -14.726 1.00 10.33 H new ATOM 0 HB2 PHE A 13 16.524 1.123 -14.860 1.00 51.20 H new ATOM 0 HB3 PHE A 13 17.272 1.235 -16.440 1.00 51.20 H new ATOM 0 HD1 PHE A 13 18.843 0.064 -13.270 1.00 62.32 H new ATOM 0 HD2 PHE A 13 17.372 -1.012 -17.120 1.00 11.01 H new ATOM 0 HE1 PHE A 13 19.773 -2.193 -12.993 1.00 51.11 H new ATOM 0 HE2 PHE A 13 18.297 -3.270 -16.844 1.00 61.53 H new ATOM 0 HZ PHE A 13 19.499 -3.866 -14.779 1.00 34.52 H new ATOM 235 N PRO A 14 19.231 3.058 -16.979 1.00 10.53 N ATOM 236 CA PRO A 14 19.407 4.042 -18.051 1.00 44.02 C ATOM 237 C PRO A 14 18.162 4.182 -18.920 1.00 63.33 C ATOM 238 O PRO A 14 18.062 5.098 -19.736 1.00 4.53 O ATOM 239 CB PRO A 14 20.569 3.471 -18.869 1.00 33.13 C ATOM 240 CG PRO A 14 20.519 2.002 -18.622 1.00 43.53 C ATOM 241 CD PRO A 14 19.963 1.809 -17.244 1.00 23.22 C ATOM 0 HA PRO A 14 19.594 5.042 -17.660 1.00 44.02 H new ATOM 0 HB2 PRO A 14 20.457 3.698 -19.929 1.00 33.13 H new ATOM 0 HB3 PRO A 14 21.522 3.894 -18.552 1.00 33.13 H new ATOM 0 HG2 PRO A 14 19.892 1.507 -19.364 1.00 43.53 H new ATOM 0 HG3 PRO A 14 21.514 1.563 -18.702 1.00 43.53 H new ATOM 0 HD2 PRO A 14 19.304 0.942 -17.197 1.00 23.22 H new ATOM 0 HD3 PRO A 14 20.755 1.647 -16.513 1.00 23.22 H new ATOM 249 N SER A 15 17.215 3.267 -18.740 1.00 72.02 N ATOM 250 CA SER A 15 15.977 3.287 -19.511 1.00 30.42 C ATOM 251 C SER A 15 15.010 4.330 -18.959 1.00 20.32 C ATOM 252 O SER A 15 13.936 4.553 -19.517 1.00 11.40 O ATOM 253 CB SER A 15 15.319 1.905 -19.494 1.00 41.52 C ATOM 254 OG SER A 15 15.595 1.195 -20.689 1.00 23.34 O ATOM 0 H SER A 15 17.281 2.503 -18.068 1.00 72.02 H new ATOM 0 HA SER A 15 16.222 3.553 -20.539 1.00 30.42 H new ATOM 0 HB2 SER A 15 15.681 1.337 -18.637 1.00 41.52 H new ATOM 0 HB3 SER A 15 14.241 2.013 -19.372 1.00 41.52 H new ATOM 0 HG SER A 15 15.165 0.315 -20.653 1.00 23.34 H new ATOM 260 N SER A 16 15.400 4.965 -17.858 1.00 51.14 N ATOM 261 CA SER A 16 14.567 5.982 -17.227 1.00 50.23 C ATOM 262 C SER A 16 14.742 7.332 -17.916 1.00 42.14 C ATOM 263 O SER A 16 13.883 8.207 -17.817 1.00 0.31 O ATOM 264 CB SER A 16 14.913 6.106 -15.742 1.00 45.03 C ATOM 265 OG SER A 16 13.881 6.766 -15.031 1.00 33.00 O ATOM 0 H SER A 16 16.287 4.793 -17.385 1.00 51.14 H new ATOM 0 HA SER A 16 13.526 5.676 -17.326 1.00 50.23 H new ATOM 0 HB2 SER A 16 15.074 5.114 -15.319 1.00 45.03 H new ATOM 0 HB3 SER A 16 15.847 6.656 -15.628 1.00 45.03 H new ATOM 0 HG SER A 16 14.189 6.974 -14.124 1.00 33.00 H new