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= -0.046 X(o=-0.046,f=-0.0064) 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 -119:sc= 0.917 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 2.046 3.257 -5.112 1.00 0.11 N ATOM 37 CA LYS A 3 0.863 3.358 -5.959 1.00 3.45 C ATOM 38 C LYS A 3 -0.409 3.370 -5.117 1.00 2.30 C ATOM 39 O LYS A 3 -1.416 3.963 -5.505 1.00 45.40 O ATOM 40 CB LYS A 3 0.820 2.194 -6.951 1.00 10.30 C ATOM 41 CG LYS A 3 1.858 2.297 -8.055 1.00 1.21 C ATOM 42 CD LYS A 3 1.636 1.246 -9.129 1.00 61.40 C ATOM 43 CE LYS A 3 2.679 0.141 -9.052 1.00 12.04 C ATOM 44 NZ LYS A 3 2.109 -1.186 -9.416 1.00 44.22 N ATOM 0 HA LYS A 3 0.921 4.296 -6.511 1.00 3.45 H new ATOM 0 HB2 LYS A 3 0.970 1.260 -6.409 1.00 10.30 H new ATOM 0 HB3 LYS A 3 -0.172 2.147 -7.400 1.00 10.30 H new ATOM 0 HG2 LYS A 3 1.817 3.290 -8.503 1.00 1.21 H new ATOM 0 HG3 LYS A 3 2.855 2.180 -7.630 1.00 1.21 H new ATOM 0 HD2 LYS A 3 0.640 0.816 -9.019 1.00 61.40 H new ATOM 0 HD3 LYS A 3 1.674 1.715 -10.112 1.00 61.40 H new ATOM 0 HE2 LYS A 3 3.507 0.376 -9.720 1.00 12.04 H new ATOM 0 HE3 LYS A 3 3.087 0.096 -8.042 1.00 12.04 H new ATOM 0 HZ1 LYS A 3 2.851 -1.912 -9.351 1.00 44.22 H new ATOM 0 HZ2 LYS A 3 1.335 -1.422 -8.763 1.00 44.22 H new ATOM 0 HZ3 LYS A 3 1.742 -1.151 -10.389 1.00 44.22 H new ATOM 58 N ASP A 4 -0.356 2.714 -3.964 1.00 23.54 N ATOM 59 CA ASP A 4 -1.503 2.651 -3.066 1.00 33.12 C ATOM 60 C ASP A 4 -1.765 4.009 -2.423 1.00 53.53 C ATOM 61 O ASP A 4 -2.910 4.361 -2.134 1.00 41.25 O ATOM 62 CB ASP A 4 -1.273 1.596 -1.982 1.00 51.32 C ATOM 63 CG ASP A 4 -2.313 0.494 -2.017 1.00 71.33 C ATOM 64 OD1 ASP A 4 -2.364 -0.243 -3.025 1.00 5.03 O ATOM 65 OD2 ASP A 4 -3.076 0.367 -1.037 1.00 60.10 O ATOM 0 H ASP A 4 0.470 2.218 -3.629 1.00 23.54 H new ATOM 0 HA ASP A 4 -2.378 2.372 -3.654 1.00 33.12 H new ATOM 0 HB2 ASP A 4 -0.282 1.160 -2.108 1.00 51.32 H new ATOM 0 HB3 ASP A 4 -1.289 2.075 -1.003 1.00 51.32 H new ATOM 70 N LEU A 5 -0.698 4.769 -2.201 1.00 71.40 N ATOM 71 CA LEU A 5 -0.812 6.089 -1.591 1.00 40.03 C ATOM 72 C LEU A 5 -1.359 7.104 -2.590 1.00 10.45 C ATOM 73 O LEU A 5 -1.994 8.087 -2.206 1.00 3.03 O ATOM 74 CB LEU A 5 0.550 6.551 -1.071 1.00 1.41 C ATOM 75 CG LEU A 5 1.105 5.785 0.131 1.00 52.43 C ATOM 76 CD1 LEU A 5 2.548 6.184 0.398 1.00 70.43 C ATOM 77 CD2 LEU A 5 0.245 6.031 1.362 1.00 23.44 C ATOM 0 H LEU A 5 0.256 4.494 -2.434 1.00 71.40 H new ATOM 0 HA LEU A 5 -1.508 6.018 -0.755 1.00 40.03 H new ATOM 0 HB2 LEU A 5 1.271 6.480 -1.886 1.00 1.41 H new ATOM 0 HB3 LEU A 5 0.475 7.605 -0.802 1.00 1.41 H new ATOM 0 HG LEU A 5 1.081 4.720 -0.098 1.00 52.43 H new ATOM 0 HD11 LEU A 5 2.926 5.629 1.257 1.00 70.43 H new ATOM 0 HD12 LEU A 5 3.156 5.957 -0.477 1.00 70.43 H new ATOM 0 HD13 LEU A 5 2.597 7.253 0.607 1.00 70.43 H new ATOM 0 HD21 LEU A 5 0.654 5.479 2.208 1.00 23.44 H new ATOM 0 HD22 LEU A 5 0.237 7.096 1.594 1.00 23.44 H new ATOM 0 HD23 LEU A 5 -0.773 5.695 1.167 1.00 23.44 H new ATOM 89 N ARG A 6 -1.110 6.859 -3.872 1.00 35.12 N ATOM 90 CA ARG A 6 -1.579 7.751 -4.925 1.00 40.23 C ATOM 91 C ARG A 6 -3.092 7.931 -4.852 1.00 54.21 C ATOM 92 O ARG A 6 -3.620 8.990 -5.194 1.00 44.32 O ATOM 93 CB ARG A 6 -1.186 7.204 -6.299 1.00 5.23 C ATOM 94 CG ARG A 6 -1.725 8.025 -7.459 1.00 12.04 C ATOM 95 CD ARG A 6 -0.830 7.915 -8.683 1.00 73.51 C ATOM 96 NE ARG A 6 -1.349 8.684 -9.811 1.00 64.10 N ATOM 97 CZ ARG A 6 -2.346 8.272 -10.585 1.00 73.21 C ATOM 98 NH1 ARG A 6 -2.930 7.104 -10.354 1.00 15.31 N ATOM 99 NH2 ARG A 6 -2.762 9.029 -11.593 1.00 31.43 N ATOM 0 H ARG A 6 -0.586 6.050 -4.206 1.00 35.12 H new ATOM 0 HA ARG A 6 -1.107 8.723 -4.779 1.00 40.23 H new ATOM 0 HB2 ARG A 6 -0.099 7.164 -6.367 1.00 5.23 H new ATOM 0 HB3 ARG A 6 -1.549 6.180 -6.390 1.00 5.23 H new ATOM 0 HG2 ARG A 6 -2.730 7.686 -7.710 1.00 12.04 H new ATOM 0 HG3 ARG A 6 -1.807 9.070 -7.160 1.00 12.04 H new ATOM 0 HD2 ARG A 6 0.171 8.268 -8.433 1.00 73.51 H new ATOM 0 HD3 ARG A 6 -0.736 6.868 -8.971 1.00 73.51 H new ATOM 0 HE ARG A 6 -0.922 9.587 -10.015 1.00 64.10 H new ATOM 0 HH11 ARG A 6 -2.613 6.520 -9.580 1.00 15.31 H new ATOM 0 HH12 ARG A 6 -3.696 6.790 -10.950 1.00 15.31 H new ATOM 0 HH21 ARG A 6 -2.316 9.928 -11.774 1.00 31.43 H new ATOM 0 HH22 ARG A 6 -3.528 8.711 -12.187 1.00 31.43 H new ATOM 113 N HIS A 7 -3.786 6.890 -4.404 1.00 72.54 N ATOM 114 CA HIS A 7 -5.239 6.933 -4.286 1.00 74.42 C ATOM 115 C HIS A 7 -5.662 7.755 -3.072 1.00 63.33 C ATOM 116 O HIS A 7 -6.803 8.206 -2.983 1.00 31.22 O ATOM 117 CB HIS A 7 -5.806 5.516 -4.180 1.00 3.44 C ATOM 118 CG HIS A 7 -7.097 5.331 -4.915 1.00 33.20 C ATOM 119 ND1 HIS A 7 -7.397 4.193 -5.635 1.00 0.45 N ATOM 120 CD2 HIS A 7 -8.171 6.146 -5.038 1.00 20.21 C ATOM 121 CE1 HIS A 7 -8.598 4.317 -6.170 1.00 13.42 C ATOM 122 NE2 HIS A 7 -9.090 5.493 -5.822 1.00 42.25 N ATOM 0 H HIS A 7 -3.366 6.006 -4.117 1.00 72.54 H new ATOM 0 HA HIS A 7 -5.637 7.409 -5.182 1.00 74.42 H new ATOM 0 HB2 HIS A 7 -5.072 4.810 -4.568 1.00 3.44 H new ATOM 0 HB3 HIS A 7 -5.958 5.272 -3.129 1.00 3.44 H new ATOM 0 HD2 HIS A 7 -8.284 7.127 -4.601 1.00 20.21 H new ATOM 0 HE1 HIS A 7 -9.094 3.582 -6.787 1.00 13.42 H new ATOM 0 HE2 HIS A 7 -10.004 5.857 -6.092 1.00 42.25 H new ATOM 130 N ALA A 8 -4.733 7.944 -2.140 1.00 55.42 N ATOM 131 CA ALA A 8 -5.009 8.713 -0.933 1.00 33.13 C ATOM 132 C ALA A 8 -5.036 10.209 -1.228 1.00 63.30 C ATOM 133 O ALA A 8 -5.642 10.986 -0.491 1.00 55.53 O ATOM 134 CB ALA A 8 -3.974 8.403 0.138 1.00 31.53 C ATOM 0 H ALA A 8 -3.784 7.575 -2.198 1.00 55.42 H new ATOM 0 HA ALA A 8 -5.994 8.424 -0.566 1.00 33.13 H new ATOM 0 HB1 ALA A 8 -4.192 8.984 1.034 1.00 31.53 H new ATOM 0 HB2 ALA A 8 -4.006 7.340 0.378 1.00 31.53 H new ATOM 0 HB3 ALA A 8 -2.981 8.662 -0.230 1.00 31.53 H new ATOM 140 N PHE A 9 -4.373 10.605 -2.310 1.00 14.33 N ATOM 141 CA PHE A 9 -4.320 12.009 -2.701 1.00 44.03 C ATOM 142 C PHE A 9 -5.708 12.525 -3.068 1.00 31.12 C ATOM 143 O PHE A 9 -5.987 13.719 -2.959 1.00 1.11 O ATOM 144 CB PHE A 9 -3.366 12.195 -3.883 1.00 62.52 C ATOM 145 CG PHE A 9 -2.051 12.813 -3.501 1.00 74.15 C ATOM 146 CD1 PHE A 9 -0.984 12.019 -3.112 1.00 55.31 C ATOM 147 CD2 PHE A 9 -1.883 14.188 -3.531 1.00 61.15 C ATOM 148 CE1 PHE A 9 0.227 12.585 -2.760 1.00 53.05 C ATOM 149 CE2 PHE A 9 -0.674 14.759 -3.181 1.00 51.24 C ATOM 150 CZ PHE A 9 0.382 13.957 -2.794 1.00 74.03 C ATOM 0 H PHE A 9 -3.866 9.974 -2.931 1.00 14.33 H new ATOM 0 HA PHE A 9 -3.952 12.583 -1.851 1.00 44.03 H new ATOM 0 HB2 PHE A 9 -3.182 11.226 -4.347 1.00 62.52 H new ATOM 0 HB3 PHE A 9 -3.848 12.821 -4.634 1.00 62.52 H new ATOM 0 HD1 PHE A 9 -1.100 10.946 -3.084 1.00 55.31 H new ATOM 0 HD2 PHE A 9 -2.706 14.820 -3.831 1.00 61.15 H new ATOM 0 HE1 PHE A 9 1.051 11.955 -2.459 1.00 53.05 H new ATOM 0 HE2 PHE A 9 -0.555 15.832 -3.210 1.00 51.24 H new ATOM 0 HZ PHE A 9 1.327 14.402 -2.519 1.00 74.03 H new ATOM 160 N ARG A 10 -6.575 11.616 -3.503 1.00 45.12 N ATOM 161 CA ARG A 10 -7.933 11.979 -3.888 1.00 33.52 C ATOM 162 C ARG A 10 -8.773 12.320 -2.660 1.00 41.33 C ATOM 163 O ARG A 10 -9.723 13.093 -2.777 1.00 2.13 O ATOM 164 CB ARG A 10 -8.588 10.835 -4.665 1.00 14.13 C ATOM 165 CG ARG A 10 -7.730 10.299 -5.799 1.00 22.24 C ATOM 166 CD ARG A 10 -8.545 9.447 -6.759 1.00 44.25 C ATOM 167 NE ARG A 10 -8.415 9.904 -8.140 1.00 52.35 N ATOM 168 CZ ARG A 10 -7.382 9.605 -8.920 1.00 1.21 C ATOM 169 NH1 ARG A 10 -6.394 8.853 -8.456 1.00 64.34 N ATOM 170 NH2 ARG A 10 -7.336 10.059 -10.166 1.00 71.20 N ATOM 0 H ARG A 10 -6.361 10.623 -3.597 1.00 45.12 H new ATOM 0 HA ARG A 10 -7.880 12.860 -4.527 1.00 33.52 H new ATOM 0 HB2 ARG A 10 -8.814 10.021 -3.976 1.00 14.13 H new ATOM 0 HB3 ARG A 10 -9.538 11.181 -5.072 1.00 14.13 H new ATOM 0 HG2 ARG A 10 -7.280 11.131 -6.341 1.00 22.24 H new ATOM 0 HG3 ARG A 10 -6.912 9.706 -5.389 1.00 22.24 H new ATOM 0 HD2 ARG A 10 -8.220 8.409 -6.688 1.00 44.25 H new ATOM 0 HD3 ARG A 10 -9.594 9.473 -6.466 1.00 44.25 H new ATOM 0 HE ARG A 10 -9.159 10.485 -8.527 1.00 52.35 H new ATOM 0 HH11 ARG A 10 -6.426 8.503 -7.499 1.00 64.34 H new ATOM 0 HH12 ARG A 10 -5.602 8.624 -9.056 1.00 64.34 H new ATOM 0 HH21 ARG A 10 -8.094 10.638 -10.526 1.00 71.20 H new ATOM 0 HH22 ARG A 10 -6.542 9.829 -10.764 1.00 71.20 H new ATOM 198 N MET A 12 -7.898 14.030 -0.182 1.00 31.41 N ATOM 199 CA MET A 12 -7.648 15.440 0.090 1.00 2.23 C ATOM 200 C MET A 12 -8.404 16.326 -0.895 1.00 4.42 C ATOM 201 O MET A 12 -8.721 17.477 -0.593 1.00 5.21 O ATOM 202 CB MET A 12 -6.149 15.738 0.016 1.00 70.11 C ATOM 203 CG MET A 12 -5.577 16.303 1.306 1.00 62.21 C ATOM 204 SD MET A 12 -4.192 15.334 1.934 1.00 11.14 S ATOM 205 CE MET A 12 -2.809 16.202 1.198 1.00 55.24 C ATOM 0 HA MET A 12 -8.005 15.659 1.096 1.00 2.23 H new ATOM 0 HB2 MET A 12 -5.617 14.821 -0.237 1.00 70.11 H new ATOM 0 HB3 MET A 12 -5.967 16.446 -0.793 1.00 70.11 H new ATOM 0 HG2 MET A 12 -5.250 17.329 1.135 1.00 62.21 H new ATOM 0 HG3 MET A 12 -6.362 16.340 2.061 1.00 62.21 H new ATOM 0 HE1 MET A 12 -1.877 15.720 1.494 1.00 55.24 H new ATOM 0 HE2 MET A 12 -2.901 16.178 0.112 1.00 55.24 H new ATOM 0 HE3 MET A 12 -2.806 17.237 1.539 1.00 55.24 H new ATOM 215 N PHE A 13 -8.689 15.783 -2.074 1.00 12.44 N ATOM 216 CA PHE A 13 -9.407 16.526 -3.103 1.00 63.35 C ATOM 217 C PHE A 13 -10.882 16.672 -2.741 1.00 24.23 C ATOM 218 O PHE A 13 -11.412 15.956 -1.890 1.00 43.43 O ATOM 219 CB PHE A 13 -9.270 15.824 -4.456 1.00 42.24 C ATOM 220 CG PHE A 13 -8.187 16.400 -5.323 1.00 50.44 C ATOM 221 CD1 PHE A 13 -6.866 16.385 -4.906 1.00 43.14 C ATOM 222 CD2 PHE A 13 -8.490 16.957 -6.556 1.00 33.34 C ATOM 223 CE1 PHE A 13 -5.868 16.915 -5.702 1.00 43.30 C ATOM 224 CE2 PHE A 13 -7.496 17.488 -7.356 1.00 14.02 C ATOM 225 CZ PHE A 13 -6.183 17.466 -6.929 1.00 12.33 C ATOM 0 H PHE A 13 -8.434 14.832 -2.340 1.00 12.44 H new ATOM 0 HA PHE A 13 -8.968 17.521 -3.170 1.00 63.35 H new ATOM 0 HB2 PHE A 13 -9.066 14.766 -4.289 1.00 42.24 H new ATOM 0 HB3 PHE A 13 -10.220 15.886 -4.986 1.00 42.24 H new ATOM 0 HD1 PHE A 13 -6.613 15.954 -3.948 1.00 43.14 H new ATOM 0 HD2 PHE A 13 -9.515 16.976 -6.895 1.00 33.34 H new ATOM 0 HE1 PHE A 13 -4.842 16.898 -5.365 1.00 43.30 H new ATOM 0 HE2 PHE A 13 -7.746 17.920 -8.314 1.00 14.02 H new ATOM 0 HZ PHE A 13 -5.404 17.879 -7.553 1.00 12.33 H new ATOM 235 N PRO A 14 -11.561 17.622 -3.400 1.00 73.30 N ATOM 236 CA PRO A 14 -12.984 17.885 -3.165 1.00 0.05 C ATOM 237 C PRO A 14 -13.882 16.824 -3.793 1.00 5.43 C ATOM 238 O PRO A 14 -15.059 16.713 -3.452 1.00 11.11 O ATOM 239 CB PRO A 14 -13.209 19.242 -3.836 1.00 14.12 C ATOM 240 CG PRO A 14 -12.161 19.322 -4.891 1.00 23.31 C ATOM 241 CD PRO A 14 -10.993 18.512 -4.427 1.00 33.43 C ATOM 0 HA PRO A 14 -13.231 17.873 -2.103 1.00 0.05 H new ATOM 0 HB2 PRO A 14 -14.209 19.310 -4.265 1.00 14.12 H new ATOM 0 HB3 PRO A 14 -13.113 20.058 -3.120 1.00 14.12 H new ATOM 0 HG2 PRO A 14 -12.541 18.939 -5.838 1.00 23.31 H new ATOM 0 HG3 PRO A 14 -11.866 20.358 -5.061 1.00 23.31 H new ATOM 0 HD2 PRO A 14 -10.550 17.945 -5.246 1.00 33.43 H new ATOM 0 HD3 PRO A 14 -10.207 19.145 -4.016 1.00 33.43 H new ATOM 249 N SER A 15 -13.317 16.047 -4.711 1.00 74.24 N ATOM 250 CA SER A 15 -14.068 14.997 -5.390 1.00 32.24 C ATOM 251 C SER A 15 -14.391 13.854 -4.432 1.00 3.15 C ATOM 252 O SER A 15 -15.373 13.134 -4.614 1.00 45.52 O ATOM 253 CB SER A 15 -13.276 14.466 -6.586 1.00 54.02 C ATOM 254 OG SER A 15 -13.612 15.167 -7.771 1.00 71.22 O ATOM 0 H SER A 15 -12.342 16.124 -5.002 1.00 74.24 H new ATOM 0 HA SER A 15 -15.005 15.426 -5.745 1.00 32.24 H new ATOM 0 HB2 SER A 15 -12.208 14.564 -6.392 1.00 54.02 H new ATOM 0 HB3 SER A 15 -13.479 13.403 -6.718 1.00 54.02 H new ATOM 0 HG SER A 15 -13.091 14.810 -8.521 1.00 71.22 H new ATOM 260 N SER A 16 -13.556 13.694 -3.409 1.00 72.14 N ATOM 261 CA SER A 16 -13.749 12.637 -2.424 1.00 21.23 C ATOM 262 C SER A 16 -14.775 13.053 -1.374 1.00 74.15 C ATOM 263 O SER A 16 -15.481 12.214 -0.816 1.00 15.55 O ATOM 264 CB SER A 16 -12.421 12.294 -1.746 1.00 62.22 C ATOM 265 OG SER A 16 -11.834 13.444 -1.163 1.00 2.11 O ATOM 0 H SER A 16 -12.740 14.283 -3.242 1.00 72.14 H new ATOM 0 HA SER A 16 -14.123 11.755 -2.943 1.00 21.23 H new ATOM 0 HB2 SER A 16 -12.586 11.537 -0.979 1.00 62.22 H new ATOM 0 HB3 SER A 16 -11.737 11.863 -2.477 1.00 62.22 H new ATOM 0 HG SER A 16 -10.960 13.609 -1.574 1.00 2.11 H new