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 Set 1.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 SER OG : rot -18:sc= 0.24 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.0809 X(o=-0.081,f=-0.075) 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 5.798 -3.096 -1.781 1.00 51.43 N ATOM 40 CA LYS A 3 6.268 -3.765 -2.988 1.00 43.23 C ATOM 41 C LYS A 3 6.538 -2.756 -4.100 1.00 10.31 C ATOM 42 O LYS A 3 7.189 -3.074 -5.095 1.00 41.42 O ATOM 43 CB LYS A 3 5.239 -4.795 -3.459 1.00 23.11 C ATOM 44 CG LYS A 3 3.947 -4.177 -3.964 1.00 20.20 C ATOM 45 CD LYS A 3 2.948 -5.241 -4.387 1.00 63.32 C ATOM 46 CE LYS A 3 2.842 -5.335 -5.902 1.00 14.25 C ATOM 47 NZ LYS A 3 1.852 -4.366 -6.449 1.00 3.42 N ATOM 0 HA LYS A 3 7.201 -4.275 -2.750 1.00 43.23 H new ATOM 0 HB2 LYS A 3 5.678 -5.398 -4.254 1.00 23.11 H new ATOM 0 HB3 LYS A 3 5.011 -5.471 -2.635 1.00 23.11 H new ATOM 0 HG2 LYS A 3 3.510 -3.556 -3.182 1.00 20.20 H new ATOM 0 HG3 LYS A 3 4.162 -3.522 -4.808 1.00 20.20 H new ATOM 0 HD2 LYS A 3 3.250 -6.207 -3.982 1.00 63.32 H new ATOM 0 HD3 LYS A 3 1.969 -5.011 -3.966 1.00 63.32 H new ATOM 0 HE2 LYS A 3 3.819 -5.146 -6.347 1.00 14.25 H new ATOM 0 HE3 LYS A 3 2.553 -6.348 -6.184 1.00 14.25 H new ATOM 0 HZ1 LYS A 3 1.809 -4.461 -7.484 1.00 3.42 H new ATOM 0 HZ2 LYS A 3 0.914 -4.562 -6.044 1.00 3.42 H new ATOM 0 HZ3 LYS A 3 2.141 -3.398 -6.202 1.00 3.42 H new ATOM 61 N ASP A 4 6.035 -1.539 -3.923 1.00 32.10 N ATOM 62 CA ASP A 4 6.224 -0.482 -4.910 1.00 72.52 C ATOM 63 C ASP A 4 7.665 0.018 -4.901 1.00 14.51 C ATOM 64 O ASP A 4 8.126 0.632 -5.864 1.00 40.40 O ATOM 65 CB ASP A 4 5.266 0.678 -4.637 1.00 35.24 C ATOM 66 CG ASP A 4 4.242 0.856 -5.741 1.00 44.50 C ATOM 67 OD1 ASP A 4 3.305 0.035 -5.820 1.00 24.03 O ATOM 68 OD2 ASP A 4 4.379 1.817 -6.527 1.00 42.33 O ATOM 0 H ASP A 4 5.493 -1.260 -3.105 1.00 32.10 H new ATOM 0 HA ASP A 4 6.008 -0.896 -5.895 1.00 72.52 H new ATOM 0 HB2 ASP A 4 4.751 0.505 -3.692 1.00 35.24 H new ATOM 0 HB3 ASP A 4 5.838 1.599 -4.524 1.00 35.24 H new ATOM 73 N LEU A 5 8.370 -0.246 -3.807 1.00 64.11 N ATOM 74 CA LEU A 5 9.759 0.179 -3.671 1.00 64.34 C ATOM 75 C LEU A 5 10.641 -0.501 -4.714 1.00 21.42 C ATOM 76 O LEU A 5 11.752 -0.050 -4.991 1.00 43.23 O ATOM 77 CB LEU A 5 10.275 -0.137 -2.266 1.00 60.33 C ATOM 78 CG LEU A 5 9.924 0.879 -1.179 1.00 25.45 C ATOM 79 CD1 LEU A 5 10.177 0.292 0.201 1.00 24.35 C ATOM 80 CD2 LEU A 5 10.722 2.161 -1.369 1.00 71.41 C ATOM 0 H LEU A 5 8.003 -0.752 -3.001 1.00 64.11 H new ATOM 0 HA LEU A 5 9.801 1.256 -3.833 1.00 64.34 H new ATOM 0 HB2 LEU A 5 9.883 -1.109 -1.967 1.00 60.33 H new ATOM 0 HB3 LEU A 5 11.360 -0.231 -2.311 1.00 60.33 H new ATOM 0 HG LEU A 5 8.864 1.119 -1.261 1.00 25.45 H new ATOM 0 HD11 LEU A 5 9.922 1.029 0.962 1.00 24.35 H new ATOM 0 HD12 LEU A 5 9.562 -0.598 0.336 1.00 24.35 H new ATOM 0 HD13 LEU A 5 11.229 0.023 0.295 1.00 24.35 H new ATOM 0 HD21 LEU A 5 10.459 2.873 -0.586 1.00 71.41 H new ATOM 0 HD22 LEU A 5 11.787 1.938 -1.314 1.00 71.41 H new ATOM 0 HD23 LEU A 5 10.492 2.592 -2.343 1.00 71.41 H new ATOM 92 N ARG A 6 10.137 -1.588 -5.289 1.00 63.33 N ATOM 93 CA ARG A 6 10.879 -2.330 -6.302 1.00 54.01 C ATOM 94 C ARG A 6 10.873 -1.585 -7.634 1.00 21.40 C ATOM 95 O ARG A 6 11.663 -1.887 -8.529 1.00 43.21 O ATOM 96 CB ARG A 6 10.279 -3.726 -6.483 1.00 43.33 C ATOM 97 CG ARG A 6 11.321 -4.829 -6.570 1.00 72.32 C ATOM 98 CD ARG A 6 11.635 -5.408 -5.199 1.00 73.25 C ATOM 99 NE ARG A 6 12.635 -6.470 -5.270 1.00 34.32 N ATOM 100 CZ ARG A 6 13.180 -7.038 -4.200 1.00 21.10 C ATOM 101 NH1 ARG A 6 12.824 -6.648 -2.984 1.00 13.10 N ATOM 102 NH2 ARG A 6 14.084 -7.999 -4.345 1.00 53.23 N ATOM 0 H ARG A 6 9.219 -1.974 -5.071 1.00 63.33 H new ATOM 0 HA ARG A 6 11.911 -2.426 -5.964 1.00 54.01 H new ATOM 0 HB2 ARG A 6 9.609 -3.935 -5.649 1.00 43.33 H new ATOM 0 HB3 ARG A 6 9.673 -3.737 -7.389 1.00 43.33 H new ATOM 0 HG2 ARG A 6 10.960 -5.621 -7.227 1.00 72.32 H new ATOM 0 HG3 ARG A 6 12.233 -4.435 -7.017 1.00 72.32 H new ATOM 0 HD2 ARG A 6 11.995 -4.614 -4.544 1.00 73.25 H new ATOM 0 HD3 ARG A 6 10.721 -5.800 -4.753 1.00 73.25 H new ATOM 0 HE ARG A 6 12.931 -6.793 -6.191 1.00 34.32 H new ATOM 0 HH11 ARG A 6 12.130 -5.910 -2.868 1.00 13.10 H new ATOM 0 HH12 ARG A 6 13.244 -7.086 -2.164 1.00 13.10 H new ATOM 0 HH21 ARG A 6 14.361 -8.302 -5.279 1.00 53.23 H new ATOM 0 HH22 ARG A 6 14.502 -8.434 -3.523 1.00 53.23 H new ATOM 116 N HIS A 7 9.976 -0.612 -7.758 1.00 45.12 N ATOM 117 CA HIS A 7 9.868 0.176 -8.981 1.00 31.01 C ATOM 118 C HIS A 7 11.058 1.120 -9.127 1.00 30.45 C ATOM 119 O HIS A 7 11.319 1.642 -10.210 1.00 11.34 O ATOM 120 CB HIS A 7 8.565 0.976 -8.983 1.00 72.34 C ATOM 121 CG HIS A 7 8.414 1.871 -10.174 1.00 51.23 C ATOM 122 ND1 HIS A 7 8.110 3.212 -10.074 1.00 0.53 N ATOM 123 CD2 HIS A 7 8.528 1.611 -11.498 1.00 4.23 C ATOM 124 CE1 HIS A 7 8.042 3.738 -11.284 1.00 5.33 C ATOM 125 NE2 HIS A 7 8.293 2.788 -12.166 1.00 31.42 N ATOM 0 H HIS A 7 9.314 -0.350 -7.027 1.00 45.12 H new ATOM 0 HA HIS A 7 9.866 -0.511 -9.827 1.00 31.01 H new ATOM 0 HB2 HIS A 7 7.723 0.284 -8.950 1.00 72.34 H new ATOM 0 HB3 HIS A 7 8.517 1.580 -8.077 1.00 72.34 H new ATOM 0 HD2 HIS A 7 8.760 0.656 -11.945 1.00 4.23 H new ATOM 0 HE1 HIS A 7 7.819 4.770 -11.513 1.00 5.33 H new ATOM 0 HE2 HIS A 7 8.310 2.909 -13.179 1.00 31.42 H new ATOM 133 N ALA A 8 11.775 1.333 -8.028 1.00 44.34 N ATOM 134 CA ALA A 8 12.938 2.213 -8.035 1.00 31.35 C ATOM 135 C ALA A 8 14.128 1.545 -8.716 1.00 14.12 C ATOM 136 O ALA A 8 15.055 2.218 -9.167 1.00 21.42 O ATOM 137 CB ALA A 8 13.300 2.618 -6.614 1.00 2.35 C ATOM 0 H ALA A 8 11.571 0.909 -7.123 1.00 44.34 H new ATOM 0 HA ALA A 8 12.683 3.108 -8.603 1.00 31.35 H new ATOM 0 HB1 ALA A 8 14.170 3.275 -6.633 1.00 2.35 H new ATOM 0 HB2 ALA A 8 12.459 3.142 -6.160 1.00 2.35 H new ATOM 0 HB3 ALA A 8 13.531 1.727 -6.029 1.00 2.35 H new ATOM 143 N PHE A 9 14.095 0.219 -8.787 1.00 21.52 N ATOM 144 CA PHE A 9 15.172 -0.540 -9.412 1.00 22.31 C ATOM 145 C PHE A 9 15.224 -0.274 -10.913 1.00 64.35 C ATOM 146 O PHE A 9 16.275 -0.405 -11.542 1.00 20.43 O ATOM 147 CB PHE A 9 14.987 -2.037 -9.154 1.00 14.02 C ATOM 148 CG PHE A 9 15.856 -2.567 -8.049 1.00 74.03 C ATOM 149 CD1 PHE A 9 17.236 -2.556 -8.170 1.00 72.51 C ATOM 150 CD2 PHE A 9 15.292 -3.075 -6.890 1.00 22.30 C ATOM 151 CE1 PHE A 9 18.038 -3.044 -7.156 1.00 35.44 C ATOM 152 CE2 PHE A 9 16.089 -3.564 -5.872 1.00 31.23 C ATOM 153 CZ PHE A 9 17.464 -3.548 -6.004 1.00 55.35 C ATOM 0 H PHE A 9 13.334 -0.353 -8.420 1.00 21.52 H new ATOM 0 HA PHE A 9 16.114 -0.216 -8.970 1.00 22.31 H new ATOM 0 HB2 PHE A 9 13.943 -2.229 -8.908 1.00 14.02 H new ATOM 0 HB3 PHE A 9 15.204 -2.585 -10.071 1.00 14.02 H new ATOM 0 HD1 PHE A 9 17.690 -2.162 -9.067 1.00 72.51 H new ATOM 0 HD2 PHE A 9 14.218 -3.089 -6.781 1.00 22.30 H new ATOM 0 HE1 PHE A 9 19.113 -3.032 -7.264 1.00 35.44 H new ATOM 0 HE2 PHE A 9 15.637 -3.958 -4.974 1.00 31.23 H new ATOM 0 HZ PHE A 9 18.089 -3.928 -5.209 1.00 55.35 H new ATOM 163 N ARG A 10 14.083 0.099 -11.482 1.00 51.52 N ATOM 164 CA ARG A 10 13.997 0.382 -12.910 1.00 2.21 C ATOM 165 C ARG A 10 14.416 1.819 -13.206 1.00 2.44 C ATOM 166 O ARG A 10 14.947 2.114 -14.276 1.00 63.13 O ATOM 167 CB ARG A 10 12.574 0.141 -13.415 1.00 35.42 C ATOM 168 CG ARG A 10 12.509 -0.296 -14.869 1.00 60.22 C ATOM 169 CD ARG A 10 11.176 -0.951 -15.195 1.00 60.25 C ATOM 170 NE ARG A 10 11.343 -2.169 -15.985 1.00 1.42 N ATOM 171 CZ ARG A 10 10.336 -2.959 -16.338 1.00 71.32 C ATOM 172 NH1 ARG A 10 9.096 -2.662 -15.975 1.00 1.25 N ATOM 173 NH2 ARG A 10 10.568 -4.050 -17.057 1.00 71.13 N ATOM 0 H ARG A 10 13.205 0.212 -10.976 1.00 51.52 H new ATOM 0 HA ARG A 10 14.679 -0.292 -13.429 1.00 2.21 H new ATOM 0 HB2 ARG A 10 12.101 -0.620 -12.794 1.00 35.42 H new ATOM 0 HB3 ARG A 10 11.995 1.056 -13.293 1.00 35.42 H new ATOM 0 HG2 ARG A 10 12.659 0.568 -15.517 1.00 60.22 H new ATOM 0 HG3 ARG A 10 13.319 -0.995 -15.077 1.00 60.22 H new ATOM 0 HD2 ARG A 10 10.653 -1.189 -14.269 1.00 60.25 H new ATOM 0 HD3 ARG A 10 10.550 -0.246 -15.743 1.00 60.25 H new ATOM 0 HE ARG A 10 12.284 -2.426 -16.281 1.00 1.42 H new ATOM 0 HH11 ARG A 10 8.913 -1.824 -15.423 1.00 1.25 H new ATOM 0 HH12 ARG A 10 8.325 -3.271 -16.248 1.00 1.25 H new ATOM 0 HH21 ARG A 10 11.520 -4.282 -17.339 1.00 71.13 H new ATOM 0 HH22 ARG A 10 9.794 -4.656 -17.328 1.00 71.13 H new ATOM 187 N SER A 11 14.173 2.710 -12.249 1.00 70.13 N ATOM 188 CA SER A 11 14.521 4.117 -12.409 1.00 11.03 C ATOM 189 C SER A 11 16.034 4.298 -12.481 1.00 61.44 C ATOM 190 O SER A 11 16.526 5.298 -13.002 1.00 42.21 O ATOM 191 CB SER A 11 13.953 4.939 -11.250 1.00 52.12 C ATOM 192 OG SER A 11 13.773 6.294 -11.626 1.00 25.32 O ATOM 0 H SER A 11 13.737 2.482 -11.356 1.00 70.13 H new ATOM 0 HA SER A 11 14.085 4.469 -13.344 1.00 11.03 H new ATOM 0 HB2 SER A 11 12.999 4.516 -10.933 1.00 52.12 H new ATOM 0 HB3 SER A 11 14.627 4.882 -10.395 1.00 52.12 H new ATOM 0 HG SER A 11 13.408 6.798 -10.869 1.00 25.32 H new ATOM 198 N MET A 12 16.766 3.321 -11.955 1.00 41.22 N ATOM 199 CA MET A 12 18.224 3.371 -11.961 1.00 54.11 C ATOM 200 C MET A 12 18.770 3.140 -13.366 1.00 53.25 C ATOM 201 O MET A 12 19.911 3.492 -13.665 1.00 41.22 O ATOM 202 CB MET A 12 18.795 2.326 -11.001 1.00 71.21 C ATOM 203 CG MET A 12 20.215 2.627 -10.549 1.00 54.24 C ATOM 204 SD MET A 12 20.786 1.505 -9.259 1.00 61.54 S ATOM 205 CE MET A 12 22.548 1.486 -9.583 1.00 33.11 C ATOM 0 H MET A 12 16.374 2.486 -11.520 1.00 41.22 H new ATOM 0 HA MET A 12 18.530 4.363 -11.630 1.00 54.11 H new ATOM 0 HB2 MET A 12 18.150 2.259 -10.125 1.00 71.21 H new ATOM 0 HB3 MET A 12 18.776 1.350 -11.486 1.00 71.21 H new ATOM 0 HG2 MET A 12 20.886 2.561 -11.405 1.00 54.24 H new ATOM 0 HG3 MET A 12 20.266 3.652 -10.182 1.00 54.24 H new ATOM 0 HE1 MET A 12 23.043 0.833 -8.864 1.00 33.11 H new ATOM 0 HE2 MET A 12 22.728 1.117 -10.593 1.00 33.11 H new ATOM 0 HE3 MET A 12 22.946 2.496 -9.489 1.00 33.11 H new ATOM 215 N PHE A 13 17.948 2.546 -14.226 1.00 10.53 N ATOM 216 CA PHE A 13 18.350 2.267 -15.599 1.00 54.55 C ATOM 217 C PHE A 13 18.263 3.526 -16.458 1.00 15.01 C ATOM 218 O PHE A 13 17.608 4.506 -16.103 1.00 13.24 O ATOM 219 CB PHE A 13 17.470 1.167 -16.197 1.00 2.11 C ATOM 220 CG PHE A 13 17.981 -0.220 -15.930 1.00 42.21 C ATOM 221 CD1 PHE A 13 19.275 -0.574 -16.276 1.00 63.04 C ATOM 222 CD2 PHE A 13 17.168 -1.169 -15.333 1.00 30.14 C ATOM 223 CE1 PHE A 13 19.748 -1.850 -16.033 1.00 14.23 C ATOM 224 CE2 PHE A 13 17.635 -2.446 -15.086 1.00 30.50 C ATOM 225 CZ PHE A 13 18.927 -2.787 -15.436 1.00 10.24 C ATOM 0 H PHE A 13 17.000 2.249 -13.996 1.00 10.53 H new ATOM 0 HA PHE A 13 19.386 1.928 -15.586 1.00 54.55 H new ATOM 0 HB2 PHE A 13 16.462 1.259 -15.792 1.00 2.11 H new ATOM 0 HB3 PHE A 13 17.396 1.317 -17.274 1.00 2.11 H new ATOM 0 HD1 PHE A 13 19.922 0.155 -16.741 1.00 63.04 H new ATOM 0 HD2 PHE A 13 16.157 -0.908 -15.057 1.00 30.14 H new ATOM 0 HE1 PHE A 13 20.758 -2.114 -16.310 1.00 14.23 H new ATOM 0 HE2 PHE A 13 16.991 -3.177 -14.620 1.00 30.50 H new ATOM 0 HZ PHE A 13 19.295 -3.784 -15.243 1.00 10.24 H new ATOM 235 N PRO A 14 18.939 3.500 -17.616 1.00 21.23 N ATOM 236 CA PRO A 14 18.954 4.630 -18.549 1.00 64.14 C ATOM 237 C PRO A 14 17.680 4.711 -19.382 1.00 73.03 C ATOM 238 O PRO A 14 17.474 5.669 -20.128 1.00 20.40 O ATOM 239 CB PRO A 14 20.160 4.334 -19.445 1.00 3.14 C ATOM 240 CG PRO A 14 20.313 2.853 -19.397 1.00 23.02 C ATOM 241 CD PRO A 14 19.741 2.365 -18.103 1.00 32.21 C ATOM 0 HA PRO A 14 19.015 5.586 -18.030 1.00 64.14 H new ATOM 0 HB2 PRO A 14 19.991 4.682 -20.464 1.00 3.14 H new ATOM 0 HB3 PRO A 14 21.056 4.837 -19.081 1.00 3.14 H new ATOM 0 HG2 PRO A 14 19.798 2.390 -20.239 1.00 23.02 H new ATOM 0 HG3 PRO A 14 21.364 2.577 -19.476 1.00 23.02 H new ATOM 0 HD2 PRO A 14 19.127 1.476 -18.248 1.00 32.21 H new ATOM 0 HD3 PRO A 14 20.526 2.098 -17.395 1.00 32.21 H new ATOM 249 N SER A 15 16.827 3.700 -19.250 1.00 55.41 N ATOM 250 CA SER A 15 15.573 3.656 -19.994 1.00 12.15 C ATOM 251 C SER A 15 14.567 4.651 -19.422 1.00 31.41 C ATOM 252 O SER A 15 13.754 5.217 -20.152 1.00 73.10 O ATOM 253 CB SER A 15 14.986 2.244 -19.961 1.00 33.20 C ATOM 254 OG SER A 15 14.939 1.681 -21.261 1.00 22.34 O ATOM 0 H SER A 15 16.981 2.901 -18.635 1.00 55.41 H new ATOM 0 HA SER A 15 15.782 3.931 -21.028 1.00 12.15 H new ATOM 0 HB2 SER A 15 15.588 1.611 -19.309 1.00 33.20 H new ATOM 0 HB3 SER A 15 13.982 2.274 -19.538 1.00 33.20 H new ATOM 0 HG SER A 15 14.562 0.778 -21.213 1.00 22.34 H new ATOM 260 N SER A 16 14.629 4.858 -18.110 1.00 71.43 N ATOM 261 CA SER A 16 13.722 5.780 -17.438 1.00 54.54 C ATOM 262 C SER A 16 14.261 7.207 -17.489 1.00 62.45 C ATOM 263 O SER A 16 13.547 8.162 -17.189 1.00 52.45 O ATOM 264 CB SER A 16 13.512 5.354 -15.984 1.00 55.32 C ATOM 265 OG SER A 16 12.667 6.266 -15.302 1.00 63.35 O ATOM 0 H SER A 16 15.298 4.399 -17.492 1.00 71.43 H new ATOM 0 HA SER A 16 12.765 5.753 -17.959 1.00 54.54 H new ATOM 0 HB2 SER A 16 13.075 4.356 -15.954 1.00 55.32 H new ATOM 0 HB3 SER A 16 14.475 5.296 -15.476 1.00 55.32 H new ATOM 0 HG SER A 16 12.634 7.113 -15.795 1.00 63.35 H new