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=-0.00135 X(o=-0.0014,f=-0.18) 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 1.531 2.668 -4.646 1.00 43.21 N ATOM 37 CA LYS A 3 0.418 2.472 -5.567 1.00 61.01 C ATOM 38 C LYS A 3 -0.917 2.565 -4.835 1.00 23.11 C ATOM 39 O LYS A 3 -1.939 2.907 -5.429 1.00 50.43 O ATOM 40 CB LYS A 3 0.537 1.114 -6.262 1.00 24.53 C ATOM 41 CG LYS A 3 1.181 1.187 -7.635 1.00 42.34 C ATOM 42 CD LYS A 3 1.208 -0.173 -8.313 1.00 14.24 C ATOM 43 CE LYS A 3 1.723 -0.075 -9.740 1.00 52.43 C ATOM 44 NZ LYS A 3 1.182 -1.163 -10.601 1.00 41.11 N ATOM 0 HA LYS A 3 0.457 3.262 -6.317 1.00 61.01 H new ATOM 0 HB2 LYS A 3 1.120 0.443 -5.632 1.00 24.53 H new ATOM 0 HB3 LYS A 3 -0.457 0.677 -6.359 1.00 24.53 H new ATOM 0 HG2 LYS A 3 0.633 1.894 -8.258 1.00 42.34 H new ATOM 0 HG3 LYS A 3 2.198 1.568 -7.541 1.00 42.34 H new ATOM 0 HD2 LYS A 3 1.841 -0.852 -7.743 1.00 14.24 H new ATOM 0 HD3 LYS A 3 0.205 -0.599 -8.316 1.00 14.24 H new ATOM 0 HE2 LYS A 3 1.447 0.892 -10.160 1.00 52.43 H new ATOM 0 HE3 LYS A 3 2.812 -0.122 -9.737 1.00 52.43 H new ATOM 0 HZ1 LYS A 3 1.557 -1.061 -11.566 1.00 41.11 H new ATOM 0 HZ2 LYS A 3 1.467 -2.086 -10.215 1.00 41.11 H new ATOM 0 HZ3 LYS A 3 0.144 -1.103 -10.625 1.00 41.11 H new ATOM 58 N ASP A 4 -0.900 2.259 -3.542 1.00 44.32 N ATOM 59 CA ASP A 4 -2.109 2.311 -2.728 1.00 65.12 C ATOM 60 C ASP A 4 -2.330 3.714 -2.172 1.00 41.35 C ATOM 61 O ASP A 4 -3.462 4.112 -1.894 1.00 21.11 O ATOM 62 CB ASP A 4 -2.020 1.303 -1.581 1.00 73.24 C ATOM 63 CG ASP A 4 -2.997 0.155 -1.743 1.00 54.01 C ATOM 64 OD1 ASP A 4 -2.671 -0.804 -2.474 1.00 55.44 O ATOM 65 OD2 ASP A 4 -4.088 0.215 -1.138 1.00 23.04 O ATOM 0 H ASP A 4 -0.062 1.972 -3.035 1.00 44.32 H new ATOM 0 HA ASP A 4 -2.957 2.054 -3.363 1.00 65.12 H new ATOM 0 HB2 ASP A 4 -1.006 0.908 -1.526 1.00 73.24 H new ATOM 0 HB3 ASP A 4 -2.215 1.812 -0.637 1.00 73.24 H new ATOM 70 N LEU A 5 -1.242 4.460 -2.013 1.00 32.15 N ATOM 71 CA LEU A 5 -1.317 5.819 -1.489 1.00 2.43 C ATOM 72 C LEU A 5 -1.853 6.781 -2.544 1.00 41.14 C ATOM 73 O LEU A 5 -2.459 7.801 -2.218 1.00 13.50 O ATOM 74 CB LEU A 5 0.063 6.281 -1.015 1.00 54.14 C ATOM 75 CG LEU A 5 0.202 6.552 0.483 1.00 0.20 C ATOM 76 CD1 LEU A 5 -0.758 7.648 0.919 1.00 74.22 C ATOM 77 CD2 LEU A 5 -0.041 5.279 1.280 1.00 12.03 C ATOM 0 H LEU A 5 -0.298 4.147 -2.239 1.00 32.15 H new ATOM 0 HA LEU A 5 -2.004 5.818 -0.643 1.00 2.43 H new ATOM 0 HB2 LEU A 5 0.794 5.523 -1.296 1.00 54.14 H new ATOM 0 HB3 LEU A 5 0.324 7.191 -1.554 1.00 54.14 H new ATOM 0 HG LEU A 5 1.220 6.890 0.678 1.00 0.20 H new ATOM 0 HD11 LEU A 5 -0.645 7.827 1.988 1.00 74.22 H new ATOM 0 HD12 LEU A 5 -0.536 8.565 0.372 1.00 74.22 H new ATOM 0 HD13 LEU A 5 -1.782 7.339 0.710 1.00 74.22 H new ATOM 0 HD21 LEU A 5 0.062 5.491 2.344 1.00 12.03 H new ATOM 0 HD22 LEU A 5 -1.047 4.910 1.079 1.00 12.03 H new ATOM 0 HD23 LEU A 5 0.688 4.523 0.988 1.00 12.03 H new ATOM 89 N ARG A 6 -1.627 6.447 -3.811 1.00 2.32 N ATOM 90 CA ARG A 6 -2.088 7.281 -4.915 1.00 21.44 C ATOM 91 C ARG A 6 -3.596 7.501 -4.836 1.00 3.50 C ATOM 92 O ARG A 6 -4.102 8.549 -5.240 1.00 74.30 O ATOM 93 CB ARG A 6 -1.725 6.637 -6.254 1.00 31.30 C ATOM 94 CG ARG A 6 -0.731 7.447 -7.070 1.00 23.34 C ATOM 95 CD ARG A 6 -0.211 6.656 -8.260 1.00 31.52 C ATOM 96 NE ARG A 6 1.035 5.959 -7.952 1.00 32.40 N ATOM 97 CZ ARG A 6 2.216 6.563 -7.877 1.00 35.42 C ATOM 98 NH1 ARG A 6 2.310 7.868 -8.086 1.00 3.54 N ATOM 99 NH2 ARG A 6 3.305 5.860 -7.592 1.00 15.14 N ATOM 0 H ARG A 6 -1.128 5.605 -4.098 1.00 2.32 H new ATOM 0 HA ARG A 6 -1.592 8.249 -4.839 1.00 21.44 H new ATOM 0 HB2 ARG A 6 -1.309 5.646 -6.070 1.00 31.30 H new ATOM 0 HB3 ARG A 6 -2.634 6.498 -6.839 1.00 31.30 H new ATOM 0 HG2 ARG A 6 -1.207 8.363 -7.421 1.00 23.34 H new ATOM 0 HG3 ARG A 6 0.105 7.745 -6.436 1.00 23.34 H new ATOM 0 HD2 ARG A 6 -0.964 5.932 -8.571 1.00 31.52 H new ATOM 0 HD3 ARG A 6 -0.051 7.330 -9.101 1.00 31.52 H new ATOM 0 HE ARG A 6 0.996 4.953 -7.785 1.00 32.40 H new ATOM 0 HH11 ARG A 6 1.475 8.411 -8.305 1.00 3.54 H new ATOM 0 HH12 ARG A 6 3.218 8.330 -8.028 1.00 3.54 H new ATOM 0 HH21 ARG A 6 3.236 4.855 -7.430 1.00 15.14 H new ATOM 0 HH22 ARG A 6 4.211 6.324 -7.535 1.00 15.14 H new ATOM 113 N HIS A 7 -4.308 6.508 -4.314 1.00 22.22 N ATOM 114 CA HIS A 7 -5.758 6.593 -4.182 1.00 41.51 C ATOM 115 C HIS A 7 -6.145 7.502 -3.019 1.00 51.12 C ATOM 116 O HIS A 7 -7.275 7.985 -2.946 1.00 45.20 O ATOM 117 CB HIS A 7 -6.356 5.201 -3.978 1.00 3.14 C ATOM 118 CG HIS A 7 -7.468 4.882 -4.928 1.00 34.42 C ATOM 119 ND1 HIS A 7 -7.334 4.960 -6.298 1.00 21.31 N ATOM 120 CD2 HIS A 7 -8.740 4.480 -4.698 1.00 74.54 C ATOM 121 CE1 HIS A 7 -8.475 4.621 -6.870 1.00 55.32 C ATOM 122 NE2 HIS A 7 -9.345 4.325 -5.921 1.00 74.15 N ATOM 0 H HIS A 7 -3.904 5.635 -3.975 1.00 22.22 H new ATOM 0 HA HIS A 7 -6.157 7.020 -5.102 1.00 41.51 H new ATOM 0 HB2 HIS A 7 -5.568 4.456 -4.090 1.00 3.14 H new ATOM 0 HB3 HIS A 7 -6.728 5.120 -2.956 1.00 3.14 H new ATOM 0 HD2 HIS A 7 -9.194 4.312 -3.733 1.00 74.54 H new ATOM 0 HE1 HIS A 7 -8.665 4.591 -7.933 1.00 55.32 H new ATOM 0 HE2 HIS A 7 -10.309 4.029 -6.072 1.00 74.15 H new ATOM 130 N ALA A 8 -5.201 7.729 -2.112 1.00 43.22 N ATOM 131 CA ALA A 8 -5.443 8.580 -0.954 1.00 1.41 C ATOM 132 C ALA A 8 -5.438 10.054 -1.345 1.00 53.22 C ATOM 133 O ALA A 8 -6.017 10.892 -0.653 1.00 51.34 O ATOM 134 CB ALA A 8 -4.401 8.315 0.123 1.00 34.10 C ATOM 0 H ALA A 8 -4.261 7.335 -2.157 1.00 43.22 H new ATOM 0 HA ALA A 8 -6.429 8.339 -0.558 1.00 1.41 H new ATOM 0 HB1 ALA A 8 -4.594 8.958 0.982 1.00 34.10 H new ATOM 0 HB2 ALA A 8 -4.454 7.271 0.432 1.00 34.10 H new ATOM 0 HB3 ALA A 8 -3.407 8.526 -0.272 1.00 34.10 H new ATOM 140 N PHE A 9 -4.781 10.364 -2.458 1.00 13.21 N ATOM 141 CA PHE A 9 -4.700 11.738 -2.940 1.00 50.02 C ATOM 142 C PHE A 9 -6.084 12.273 -3.294 1.00 75.25 C ATOM 143 O PHE A 9 -6.325 13.479 -3.252 1.00 12.44 O ATOM 144 CB PHE A 9 -3.782 11.819 -4.162 1.00 22.35 C ATOM 145 CG PHE A 9 -2.496 12.548 -3.897 1.00 44.04 C ATOM 146 CD1 PHE A 9 -1.632 12.119 -2.902 1.00 72.14 C ATOM 147 CD2 PHE A 9 -2.150 13.663 -4.644 1.00 13.12 C ATOM 148 CE1 PHE A 9 -0.448 12.788 -2.657 1.00 24.51 C ATOM 149 CE2 PHE A 9 -0.967 14.335 -4.403 1.00 40.43 C ATOM 150 CZ PHE A 9 -0.115 13.898 -3.408 1.00 32.12 C ATOM 0 H PHE A 9 -4.297 9.683 -3.043 1.00 13.21 H new ATOM 0 HA PHE A 9 -4.286 12.353 -2.141 1.00 50.02 H new ATOM 0 HB2 PHE A 9 -3.554 10.809 -4.503 1.00 22.35 H new ATOM 0 HB3 PHE A 9 -4.313 12.318 -4.973 1.00 22.35 H new ATOM 0 HD1 PHE A 9 -1.887 11.252 -2.311 1.00 72.14 H new ATOM 0 HD2 PHE A 9 -2.812 14.010 -5.423 1.00 13.12 H new ATOM 0 HE1 PHE A 9 0.217 12.443 -1.879 1.00 24.51 H new ATOM 0 HE2 PHE A 9 -0.709 15.202 -4.993 1.00 40.43 H new ATOM 0 HZ PHE A 9 0.809 14.423 -3.218 1.00 32.12 H new ATOM 160 N ARG A 10 -6.991 11.366 -3.645 1.00 3.01 N ATOM 161 CA ARG A 10 -8.350 11.746 -4.009 1.00 35.34 C ATOM 162 C ARG A 10 -9.156 12.134 -2.772 1.00 4.30 C ATOM 163 O ARG A 10 -10.095 12.920 -2.887 1.00 42.24 O ATOM 164 CB ARG A 10 -9.045 10.597 -4.742 1.00 23.40 C ATOM 165 CG ARG A 10 -8.324 10.157 -6.006 1.00 21.12 C ATOM 166 CD ARG A 10 -8.452 11.195 -7.110 1.00 24.13 C ATOM 167 NE ARG A 10 -8.115 10.645 -8.420 1.00 73.40 N ATOM 168 CZ ARG A 10 -6.869 10.445 -8.835 1.00 75.34 C ATOM 169 NH1 ARG A 10 -5.848 10.748 -8.047 1.00 24.11 N ATOM 170 NH2 ARG A 10 -6.644 9.940 -10.042 1.00 21.14 N ATOM 0 H ARG A 10 -6.808 10.363 -3.685 1.00 3.01 H new ATOM 0 HA ARG A 10 -8.293 12.610 -4.671 1.00 35.34 H new ATOM 0 HB2 ARG A 10 -9.130 9.745 -4.067 1.00 23.40 H new ATOM 0 HB3 ARG A 10 -10.059 10.902 -5.000 1.00 23.40 H new ATOM 0 HG2 ARG A 10 -7.270 9.987 -5.785 1.00 21.12 H new ATOM 0 HG3 ARG A 10 -8.735 9.207 -6.349 1.00 21.12 H new ATOM 0 HD2 ARG A 10 -9.472 11.579 -7.130 1.00 24.13 H new ATOM 0 HD3 ARG A 10 -7.797 12.039 -6.892 1.00 24.13 H new ATOM 0 HE ARG A 10 -8.878 10.401 -9.051 1.00 73.40 H new ATOM 0 HH11 ARG A 10 -6.018 11.136 -7.119 1.00 24.11 H new ATOM 0 HH12 ARG A 10 -4.892 10.593 -8.368 1.00 24.11 H new ATOM 0 HH21 ARG A 10 -7.428 9.705 -10.651 1.00 21.14 H new ATOM 0 HH22 ARG A 10 -5.687 9.787 -10.360 1.00 21.14 H new ATOM 198 N MET A 12 -8.086 13.817 -0.281 1.00 22.40 N ATOM 199 CA MET A 12 -7.731 15.204 -0.005 1.00 20.14 C ATOM 200 C MET A 12 -8.434 16.148 -0.975 1.00 3.33 C ATOM 201 O MET A 12 -8.663 17.317 -0.662 1.00 41.04 O ATOM 202 CB MET A 12 -6.216 15.393 -0.097 1.00 43.35 C ATOM 203 CG MET A 12 -5.623 16.138 1.088 1.00 64.42 C ATOM 204 SD MET A 12 -5.539 17.918 0.818 1.00 1.54 S ATOM 205 CE MET A 12 -3.778 18.142 0.576 1.00 33.13 C ATOM 0 HA MET A 12 -8.058 15.443 1.007 1.00 20.14 H new ATOM 0 HB2 MET A 12 -5.740 14.415 -0.176 1.00 43.35 H new ATOM 0 HB3 MET A 12 -5.981 15.937 -1.012 1.00 43.35 H new ATOM 0 HG2 MET A 12 -6.223 15.937 1.976 1.00 64.42 H new ATOM 0 HG3 MET A 12 -4.621 15.757 1.287 1.00 64.42 H new ATOM 0 HE1 MET A 12 -3.567 19.196 0.397 1.00 33.13 H new ATOM 0 HE2 MET A 12 -3.243 17.811 1.466 1.00 33.13 H new ATOM 0 HE3 MET A 12 -3.451 17.555 -0.283 1.00 33.13 H new ATOM 215 N PHE A 13 -8.773 15.635 -2.152 1.00 60.24 N ATOM 216 CA PHE A 13 -9.448 16.433 -3.169 1.00 15.24 C ATOM 217 C PHE A 13 -10.882 16.748 -2.749 1.00 65.33 C ATOM 218 O PHE A 13 -11.450 16.111 -1.862 1.00 63.31 O ATOM 219 CB PHE A 13 -9.447 15.697 -4.510 1.00 35.01 C ATOM 220 CG PHE A 13 -8.342 16.129 -5.430 1.00 51.53 C ATOM 221 CD1 PHE A 13 -7.024 16.119 -5.004 1.00 62.50 C ATOM 222 CD2 PHE A 13 -8.621 16.546 -6.722 1.00 13.42 C ATOM 223 CE1 PHE A 13 -6.005 16.517 -5.849 1.00 21.33 C ATOM 224 CE2 PHE A 13 -7.606 16.945 -7.571 1.00 55.42 C ATOM 225 CZ PHE A 13 -6.296 16.929 -7.134 1.00 54.52 C ATOM 0 H PHE A 13 -8.591 14.669 -2.426 1.00 60.24 H new ATOM 0 HA PHE A 13 -8.905 17.372 -3.278 1.00 15.24 H new ATOM 0 HB2 PHE A 13 -9.359 14.626 -4.327 1.00 35.01 H new ATOM 0 HB3 PHE A 13 -10.405 15.858 -5.005 1.00 35.01 H new ATOM 0 HD1 PHE A 13 -6.790 15.797 -4.000 1.00 62.50 H new ATOM 0 HD2 PHE A 13 -9.644 16.559 -7.069 1.00 13.42 H new ATOM 0 HE1 PHE A 13 -4.982 16.506 -5.504 1.00 21.33 H new ATOM 0 HE2 PHE A 13 -7.837 17.269 -8.575 1.00 55.42 H new ATOM 0 HZ PHE A 13 -5.501 17.238 -7.796 1.00 54.52 H new ATOM 235 N PRO A 14 -11.481 17.755 -3.402 1.00 22.22 N ATOM 236 CA PRO A 14 -12.855 18.178 -3.115 1.00 23.35 C ATOM 237 C PRO A 14 -13.889 17.200 -3.662 1.00 23.33 C ATOM 238 O PRO A 14 -15.054 17.228 -3.266 1.00 21.42 O ATOM 239 CB PRO A 14 -12.966 19.528 -3.827 1.00 14.13 C ATOM 240 CG PRO A 14 -11.968 19.458 -4.930 1.00 73.04 C ATOM 241 CD PRO A 14 -10.864 18.558 -4.471 1.00 24.13 C ATOM 0 HA PRO A 14 -13.051 18.228 -2.044 1.00 23.35 H new ATOM 0 HB2 PRO A 14 -13.972 19.690 -4.213 1.00 14.13 H new ATOM 0 HB3 PRO A 14 -12.749 20.353 -3.148 1.00 14.13 H new ATOM 0 HG2 PRO A 14 -12.427 19.071 -5.840 1.00 73.04 H new ATOM 0 HG3 PRO A 14 -11.583 20.451 -5.164 1.00 73.04 H new ATOM 0 HD2 PRO A 14 -10.498 17.929 -5.283 1.00 24.13 H new ATOM 0 HD3 PRO A 14 -10.012 19.128 -4.101 1.00 24.13 H new ATOM 249 N SER A 15 -13.455 16.335 -4.574 1.00 3.54 N ATOM 250 CA SER A 15 -14.344 15.350 -5.178 1.00 12.44 C ATOM 251 C SER A 15 -14.740 14.282 -4.163 1.00 74.02 C ATOM 252 O SER A 15 -15.801 13.667 -4.275 1.00 62.11 O ATOM 253 CB SER A 15 -13.671 14.698 -6.386 1.00 61.54 C ATOM 254 OG SER A 15 -14.630 14.113 -7.251 1.00 11.35 O ATOM 0 H SER A 15 -12.493 16.297 -4.910 1.00 3.54 H new ATOM 0 HA SER A 15 -15.246 15.865 -5.508 1.00 12.44 H new ATOM 0 HB2 SER A 15 -13.093 15.444 -6.931 1.00 61.54 H new ATOM 0 HB3 SER A 15 -12.969 13.936 -6.048 1.00 61.54 H new ATOM 0 HG SER A 15 -14.174 13.704 -8.016 1.00 11.35 H new ATOM 260 N SER A 16 -13.880 14.067 -3.173 1.00 71.11 N ATOM 261 CA SER A 16 -14.137 13.070 -2.140 1.00 51.40 C ATOM 262 C SER A 16 -15.031 13.642 -1.044 1.00 54.22 C ATOM 263 O SER A 16 -15.824 12.923 -0.438 1.00 34.31 O ATOM 264 CB SER A 16 -12.820 12.581 -1.535 1.00 61.42 C ATOM 265 OG SER A 16 -13.032 11.979 -0.270 1.00 73.40 O ATOM 0 H SER A 16 -12.999 14.570 -3.064 1.00 71.11 H new ATOM 0 HA SER A 16 -14.651 12.228 -2.602 1.00 51.40 H new ATOM 0 HB2 SER A 16 -12.351 11.864 -2.209 1.00 61.42 H new ATOM 0 HB3 SER A 16 -12.131 13.419 -1.431 1.00 61.42 H new ATOM 0 HG SER A 16 -12.175 11.674 0.095 1.00 73.40 H new