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 X(o=0,f=-0.0024) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 2.115 2.590 -4.525 1.00 22.13 N ATOM 37 CA LYS A 3 1.015 2.758 -5.466 1.00 53.13 C ATOM 38 C LYS A 3 -0.317 2.877 -4.731 1.00 62.35 C ATOM 39 O LYS A 3 -1.262 3.483 -5.235 1.00 15.21 O ATOM 40 CB LYS A 3 0.967 1.581 -6.443 1.00 23.33 C ATOM 41 CG LYS A 3 0.261 1.902 -7.749 1.00 24.43 C ATOM 42 CD LYS A 3 0.998 1.312 -8.940 1.00 52.31 C ATOM 43 CE LYS A 3 2.300 2.051 -9.211 1.00 74.54 C ATOM 44 NZ LYS A 3 2.833 1.753 -10.570 1.00 2.35 N ATOM 0 HA LYS A 3 1.186 3.679 -6.024 1.00 53.13 H new ATOM 0 HB2 LYS A 3 1.985 1.258 -6.660 1.00 23.33 H new ATOM 0 HB3 LYS A 3 0.462 0.742 -5.964 1.00 23.33 H new ATOM 0 HG2 LYS A 3 -0.756 1.512 -7.719 1.00 24.43 H new ATOM 0 HG3 LYS A 3 0.184 2.983 -7.866 1.00 24.43 H new ATOM 0 HD2 LYS A 3 1.208 0.259 -8.754 1.00 52.31 H new ATOM 0 HD3 LYS A 3 0.361 1.359 -9.823 1.00 52.31 H new ATOM 0 HE2 LYS A 3 2.136 3.124 -9.112 1.00 74.54 H new ATOM 0 HE3 LYS A 3 3.040 1.771 -8.461 1.00 74.54 H new ATOM 0 HZ1 LYS A 3 3.720 2.275 -10.717 1.00 2.35 H new ATOM 0 HZ2 LYS A 3 3.013 0.732 -10.656 1.00 2.35 H new ATOM 0 HZ3 LYS A 3 2.138 2.043 -11.287 1.00 2.35 H new ATOM 58 N ASP A 4 -0.383 2.295 -3.539 1.00 2.31 N ATOM 59 CA ASP A 4 -1.598 2.338 -2.734 1.00 1.24 C ATOM 60 C ASP A 4 -1.820 3.734 -2.159 1.00 71.12 C ATOM 61 O ASP A 4 -2.957 4.150 -1.933 1.00 31.13 O ATOM 62 CB ASP A 4 -1.521 1.313 -1.601 1.00 10.30 C ATOM 63 CG ASP A 4 -2.577 0.233 -1.725 1.00 71.34 C ATOM 64 OD1 ASP A 4 -3.733 0.569 -2.058 1.00 23.30 O ATOM 65 OD2 ASP A 4 -2.248 -0.949 -1.489 1.00 52.12 O ATOM 0 H ASP A 4 0.390 1.788 -3.109 1.00 2.31 H new ATOM 0 HA ASP A 4 -2.441 2.092 -3.380 1.00 1.24 H new ATOM 0 HB2 ASP A 4 -0.533 0.852 -1.598 1.00 10.30 H new ATOM 0 HB3 ASP A 4 -1.638 1.823 -0.645 1.00 10.30 H new ATOM 70 N LEU A 5 -0.728 4.452 -1.925 1.00 5.24 N ATOM 71 CA LEU A 5 -0.802 5.802 -1.375 1.00 74.52 C ATOM 72 C LEU A 5 -1.261 6.797 -2.436 1.00 62.22 C ATOM 73 O LEU A 5 -1.863 7.823 -2.120 1.00 30.11 O ATOM 74 CB LEU A 5 0.559 6.223 -0.818 1.00 73.15 C ATOM 75 CG LEU A 5 0.530 7.205 0.354 1.00 73.45 C ATOM 76 CD1 LEU A 5 0.618 6.459 1.676 1.00 14.33 C ATOM 77 CD2 LEU A 5 1.662 8.214 0.232 1.00 52.12 C ATOM 0 H LEU A 5 0.220 4.123 -2.107 1.00 5.24 H new ATOM 0 HA LEU A 5 -1.532 5.799 -0.566 1.00 74.52 H new ATOM 0 HB2 LEU A 5 1.093 5.327 -0.502 1.00 73.15 H new ATOM 0 HB3 LEU A 5 1.137 6.670 -1.626 1.00 73.15 H new ATOM 0 HG LEU A 5 -0.416 7.746 0.328 1.00 73.45 H new ATOM 0 HD11 LEU A 5 0.596 7.173 2.499 1.00 14.33 H new ATOM 0 HD12 LEU A 5 -0.227 5.776 1.765 1.00 14.33 H new ATOM 0 HD13 LEU A 5 1.548 5.892 1.713 1.00 14.33 H new ATOM 0 HD21 LEU A 5 1.626 8.905 1.074 1.00 52.12 H new ATOM 0 HD22 LEU A 5 2.618 7.690 0.233 1.00 52.12 H new ATOM 0 HD23 LEU A 5 1.554 8.771 -0.699 1.00 52.12 H new ATOM 89 N ARG A 6 -0.974 6.485 -3.696 1.00 5.31 N ATOM 90 CA ARG A 6 -1.357 7.352 -4.804 1.00 33.22 C ATOM 91 C ARG A 6 -2.862 7.604 -4.801 1.00 32.30 C ATOM 92 O ARG A 6 -3.325 8.670 -5.208 1.00 63.00 O ATOM 93 CB ARG A 6 -0.936 6.729 -6.136 1.00 31.21 C ATOM 94 CG ARG A 6 0.566 6.742 -6.367 1.00 2.33 C ATOM 95 CD ARG A 6 0.902 6.962 -7.833 1.00 65.14 C ATOM 96 NE ARG A 6 2.338 6.873 -8.085 1.00 4.31 N ATOM 97 CZ ARG A 6 2.928 7.378 -9.163 1.00 61.41 C ATOM 98 NH1 ARG A 6 2.209 8.003 -10.085 1.00 11.44 N ATOM 99 NH2 ARG A 6 4.240 7.257 -9.321 1.00 20.21 N ATOM 0 H ARG A 6 -0.478 5.639 -3.975 1.00 5.31 H new ATOM 0 HA ARG A 6 -0.846 8.307 -4.680 1.00 33.22 H new ATOM 0 HB2 ARG A 6 -1.292 5.699 -6.174 1.00 31.21 H new ATOM 0 HB3 ARG A 6 -1.425 7.266 -6.949 1.00 31.21 H new ATOM 0 HG2 ARG A 6 1.021 7.530 -5.766 1.00 2.33 H new ATOM 0 HG3 ARG A 6 0.995 5.798 -6.032 1.00 2.33 H new ATOM 0 HD2 ARG A 6 0.381 6.221 -8.439 1.00 65.14 H new ATOM 0 HD3 ARG A 6 0.539 7.941 -8.145 1.00 65.14 H new ATOM 0 HE ARG A 6 2.920 6.397 -7.396 1.00 4.31 H new ATOM 0 HH11 ARG A 6 1.200 8.097 -9.968 1.00 11.44 H new ATOM 0 HH12 ARG A 6 2.665 8.390 -10.912 1.00 11.44 H new ATOM 0 HH21 ARG A 6 4.797 6.776 -8.614 1.00 20.21 H new ATOM 0 HH22 ARG A 6 4.692 7.645 -10.149 1.00 20.21 H new ATOM 113 N HIS A 7 -3.622 6.615 -4.340 1.00 23.10 N ATOM 114 CA HIS A 7 -5.075 6.729 -4.284 1.00 43.21 C ATOM 115 C HIS A 7 -5.505 7.621 -3.124 1.00 13.14 C ATOM 116 O HIS A 7 -6.627 8.127 -3.100 1.00 42.21 O ATOM 117 CB HIS A 7 -5.711 5.346 -4.143 1.00 52.22 C ATOM 118 CG HIS A 7 -6.983 5.190 -4.919 1.00 0.23 C ATOM 119 ND1 HIS A 7 -7.022 5.129 -6.296 1.00 11.53 N ATOM 120 CD2 HIS A 7 -8.266 5.081 -4.502 1.00 72.42 C ATOM 121 CE1 HIS A 7 -8.274 4.991 -6.693 1.00 14.13 C ATOM 122 NE2 HIS A 7 -9.049 4.958 -5.624 1.00 13.25 N ATOM 0 H HIS A 7 -3.255 5.726 -4.000 1.00 23.10 H new ATOM 0 HA HIS A 7 -5.416 7.184 -5.214 1.00 43.21 H new ATOM 0 HB2 HIS A 7 -4.998 4.592 -4.475 1.00 52.22 H new ATOM 0 HB3 HIS A 7 -5.912 5.153 -3.089 1.00 52.22 H new ATOM 0 HD2 HIS A 7 -8.610 5.089 -3.478 1.00 72.42 H new ATOM 0 HE1 HIS A 7 -8.607 4.918 -7.718 1.00 14.13 H new ATOM 0 HE2 HIS A 7 -10.064 4.858 -5.630 1.00 13.25 H new ATOM 130 N ALA A 8 -4.607 7.808 -2.162 1.00 42.34 N ATOM 131 CA ALA A 8 -4.894 8.640 -1.000 1.00 25.40 C ATOM 132 C ALA A 8 -4.837 10.121 -1.357 1.00 55.03 C ATOM 133 O ALA A 8 -5.435 10.957 -0.679 1.00 33.41 O ATOM 134 CB ALA A 8 -3.917 8.329 0.125 1.00 73.31 C ATOM 0 H ALA A 8 -3.675 7.394 -2.165 1.00 42.34 H new ATOM 0 HA ALA A 8 -5.905 8.413 -0.663 1.00 25.40 H new ATOM 0 HB1 ALA A 8 -4.142 8.957 0.987 1.00 73.31 H new ATOM 0 HB2 ALA A 8 -4.009 7.280 0.407 1.00 73.31 H new ATOM 0 HB3 ALA A 8 -2.899 8.527 -0.212 1.00 73.31 H new ATOM 140 N PHE A 9 -4.115 10.440 -2.426 1.00 50.20 N ATOM 141 CA PHE A 9 -3.980 11.822 -2.872 1.00 64.14 C ATOM 142 C PHE A 9 -5.334 12.398 -3.276 1.00 4.44 C ATOM 143 O PHE A 9 -5.552 13.608 -3.202 1.00 60.22 O ATOM 144 CB PHE A 9 -3.006 11.907 -4.049 1.00 65.33 C ATOM 145 CG PHE A 9 -2.529 13.302 -4.334 1.00 0.43 C ATOM 146 CD1 PHE A 9 -3.256 14.142 -5.162 1.00 73.44 C ATOM 147 CD2 PHE A 9 -1.354 13.776 -3.772 1.00 32.51 C ATOM 148 CE1 PHE A 9 -2.819 15.426 -5.426 1.00 55.02 C ATOM 149 CE2 PHE A 9 -0.913 15.059 -4.032 1.00 5.33 C ATOM 150 CZ PHE A 9 -1.647 15.886 -4.859 1.00 61.12 C ATOM 0 H PHE A 9 -3.615 9.761 -2.999 1.00 50.20 H new ATOM 0 HA PHE A 9 -3.588 12.409 -2.041 1.00 64.14 H new ATOM 0 HB2 PHE A 9 -2.144 11.272 -3.843 1.00 65.33 H new ATOM 0 HB3 PHE A 9 -3.490 11.508 -4.940 1.00 65.33 H new ATOM 0 HD1 PHE A 9 -4.175 13.789 -5.606 1.00 73.44 H new ATOM 0 HD2 PHE A 9 -0.776 13.135 -3.123 1.00 32.51 H new ATOM 0 HE1 PHE A 9 -3.394 16.069 -6.076 1.00 55.02 H new ATOM 0 HE2 PHE A 9 0.005 15.415 -3.589 1.00 5.33 H new ATOM 0 HZ PHE A 9 -1.305 16.890 -5.062 1.00 61.12 H new ATOM 160 N ARG A 10 -6.239 11.524 -3.702 1.00 60.01 N ATOM 161 CA ARG A 10 -7.571 11.945 -4.119 1.00 0.31 C ATOM 162 C ARG A 10 -8.433 12.297 -2.910 1.00 50.10 C ATOM 163 O ARG A 10 -9.350 13.107 -3.039 1.00 61.24 O ATOM 164 CB ARG A 10 -8.246 10.842 -4.936 1.00 64.11 C ATOM 165 CG ARG A 10 -8.988 11.357 -6.158 1.00 72.23 C ATOM 166 CD ARG A 10 -9.943 10.311 -6.711 1.00 73.34 C ATOM 167 NE ARG A 10 -11.314 10.524 -6.253 1.00 65.40 N ATOM 168 CZ ARG A 10 -12.376 9.979 -6.835 1.00 52.33 C ATOM 169 NH1 ARG A 10 -12.227 9.193 -7.893 1.00 11.34 N ATOM 170 NH2 ARG A 10 -13.591 10.220 -6.360 1.00 12.54 N ATOM 0 H ARG A 10 -6.074 10.520 -3.768 1.00 60.01 H new ATOM 0 HA ARG A 10 -7.465 12.834 -4.740 1.00 0.31 H new ATOM 0 HB2 ARG A 10 -7.490 10.124 -5.256 1.00 64.11 H new ATOM 0 HB3 ARG A 10 -8.946 10.304 -4.296 1.00 64.11 H new ATOM 0 HG2 ARG A 10 -9.544 12.257 -5.895 1.00 72.23 H new ATOM 0 HG3 ARG A 10 -8.271 11.640 -6.928 1.00 72.23 H new ATOM 0 HD2 ARG A 10 -9.917 10.336 -7.800 1.00 73.34 H new ATOM 0 HD3 ARG A 10 -9.609 9.319 -6.407 1.00 73.34 H new ATOM 0 HE ARG A 10 -11.464 11.124 -5.442 1.00 65.40 H new ATOM 0 HH11 ARG A 10 -11.295 9.006 -8.262 1.00 11.34 H new ATOM 0 HH12 ARG A 10 -13.045 8.776 -8.338 1.00 11.34 H new ATOM 0 HH21 ARG A 10 -13.710 10.824 -5.547 1.00 12.54 H new ATOM 0 HH22 ARG A 10 -14.406 9.801 -6.808 1.00 12.54 H new ATOM 198 N MET A 12 -7.635 13.976 -0.427 1.00 74.22 N ATOM 199 CA MET A 12 -7.386 15.386 -0.153 1.00 55.45 C ATOM 200 C MET A 12 -8.123 16.272 -1.153 1.00 41.43 C ATOM 201 O MET A 12 -8.445 17.423 -0.858 1.00 40.42 O ATOM 202 CB MET A 12 -5.886 15.680 -0.202 1.00 41.43 C ATOM 203 CG MET A 12 -5.146 15.278 1.063 1.00 14.24 C ATOM 204 SD MET A 12 -3.847 16.446 1.509 1.00 23.22 S ATOM 205 CE MET A 12 -4.499 17.110 3.039 1.00 10.52 C ATOM 0 HA MET A 12 -7.759 15.608 0.847 1.00 55.45 H new ATOM 0 HB2 MET A 12 -5.449 15.155 -1.051 1.00 41.43 H new ATOM 0 HB3 MET A 12 -5.739 16.746 -0.376 1.00 41.43 H new ATOM 0 HG2 MET A 12 -5.857 15.200 1.886 1.00 14.24 H new ATOM 0 HG3 MET A 12 -4.708 14.289 0.925 1.00 14.24 H new ATOM 0 HE1 MET A 12 -3.805 17.849 3.440 1.00 10.52 H new ATOM 0 HE2 MET A 12 -5.463 17.582 2.849 1.00 10.52 H new ATOM 0 HE3 MET A 12 -4.626 16.303 3.761 1.00 10.52 H new ATOM 215 N PHE A 13 -8.386 15.729 -2.337 1.00 71.20 N ATOM 216 CA PHE A 13 -9.083 16.471 -3.381 1.00 34.21 C ATOM 217 C PHE A 13 -10.547 16.687 -3.009 1.00 13.52 C ATOM 218 O PHE A 13 -11.097 16.019 -2.133 1.00 72.34 O ATOM 219 CB PHE A 13 -8.989 15.727 -4.715 1.00 33.24 C ATOM 220 CG PHE A 13 -8.073 16.386 -5.705 1.00 50.14 C ATOM 221 CD1 PHE A 13 -6.818 16.829 -5.320 1.00 63.42 C ATOM 222 CD2 PHE A 13 -8.467 16.563 -7.022 1.00 64.21 C ATOM 223 CE1 PHE A 13 -5.973 17.436 -6.230 1.00 11.22 C ATOM 224 CE2 PHE A 13 -7.626 17.169 -7.936 1.00 40.44 C ATOM 225 CZ PHE A 13 -6.377 17.606 -7.540 1.00 31.33 C ATOM 0 H PHE A 13 -8.127 14.777 -2.597 1.00 71.20 H new ATOM 0 HA PHE A 13 -8.604 17.445 -3.481 1.00 34.21 H new ATOM 0 HB2 PHE A 13 -8.641 14.710 -4.531 1.00 33.24 H new ATOM 0 HB3 PHE A 13 -9.986 15.649 -5.150 1.00 33.24 H new ATOM 0 HD1 PHE A 13 -6.496 16.699 -4.297 1.00 63.42 H new ATOM 0 HD2 PHE A 13 -9.442 16.223 -7.338 1.00 64.21 H new ATOM 0 HE1 PHE A 13 -4.997 17.777 -5.917 1.00 11.22 H new ATOM 0 HE2 PHE A 13 -7.945 17.301 -8.959 1.00 40.44 H new ATOM 0 HZ PHE A 13 -5.718 18.079 -8.253 1.00 31.33 H new ATOM 235 N PRO A 14 -11.195 17.646 -3.689 1.00 25.43 N ATOM 236 CA PRO A 14 -12.603 17.974 -3.448 1.00 22.54 C ATOM 237 C PRO A 14 -13.548 16.918 -4.010 1.00 74.04 C ATOM 238 O PRO A 14 -14.724 16.868 -3.649 1.00 51.11 O ATOM 239 CB PRO A 14 -12.788 19.304 -4.182 1.00 70.43 C ATOM 240 CG PRO A 14 -11.752 19.292 -5.253 1.00 55.22 C ATOM 241 CD PRO A 14 -10.602 18.482 -4.746 1.00 5.14 C ATOM 0 HA PRO A 14 -12.834 18.024 -2.384 1.00 22.54 H new ATOM 0 HB2 PRO A 14 -13.790 19.389 -4.602 1.00 70.43 H new ATOM 0 HB3 PRO A 14 -12.652 20.150 -3.509 1.00 70.43 H new ATOM 0 HG2 PRO A 14 -12.152 18.860 -6.170 1.00 55.22 H new ATOM 0 HG3 PRO A 14 -11.433 20.307 -5.491 1.00 55.22 H new ATOM 0 HD2 PRO A 14 -10.163 17.874 -5.537 1.00 5.14 H new ATOM 0 HD3 PRO A 14 -9.808 19.118 -4.354 1.00 5.14 H new ATOM 249 N SER A 15 -13.027 16.075 -4.897 1.00 13.44 N ATOM 250 CA SER A 15 -13.827 15.022 -5.512 1.00 4.31 C ATOM 251 C SER A 15 -14.177 13.941 -4.494 1.00 1.20 C ATOM 252 O SER A 15 -15.188 13.251 -4.628 1.00 4.34 O ATOM 253 CB SER A 15 -13.073 14.404 -6.691 1.00 30.21 C ATOM 254 OG SER A 15 -13.064 15.279 -7.806 1.00 21.53 O ATOM 0 H SER A 15 -12.055 16.101 -5.205 1.00 13.44 H new ATOM 0 HA SER A 15 -14.753 15.467 -5.875 1.00 4.31 H new ATOM 0 HB2 SER A 15 -12.049 14.178 -6.394 1.00 30.21 H new ATOM 0 HB3 SER A 15 -13.539 13.459 -6.970 1.00 30.21 H new ATOM 0 HG SER A 15 -12.575 14.862 -8.545 1.00 21.53 H new ATOM 260 N SER A 16 -13.334 13.800 -3.476 1.00 65.24 N ATOM 261 CA SER A 16 -13.551 12.801 -2.437 1.00 24.52 C ATOM 262 C SER A 16 -14.635 13.255 -1.464 1.00 61.25 C ATOM 263 O SER A 16 -15.383 12.439 -0.927 1.00 65.51 O ATOM 264 CB SER A 16 -12.249 12.532 -1.678 1.00 74.03 C ATOM 265 OG SER A 16 -12.508 12.181 -0.330 1.00 72.41 O ATOM 0 H SER A 16 -12.494 14.365 -3.349 1.00 65.24 H new ATOM 0 HA SER A 16 -13.881 11.880 -2.917 1.00 24.52 H new ATOM 0 HB2 SER A 16 -11.699 11.728 -2.167 1.00 74.03 H new ATOM 0 HB3 SER A 16 -11.615 13.418 -1.711 1.00 74.03 H new ATOM 0 HG SER A 16 -11.661 12.013 0.133 1.00 72.41 H new