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=-0.0042) 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 2.282 3.061 -5.875 1.00 24.02 N ATOM 37 CA LYS A 3 1.153 2.925 -6.787 1.00 43.03 C ATOM 38 C LYS A 3 -0.160 2.825 -6.017 1.00 64.12 C ATOM 39 O LYS A 3 -1.207 3.258 -6.498 1.00 42.12 O ATOM 40 CB LYS A 3 1.333 1.690 -7.673 1.00 73.00 C ATOM 41 CG LYS A 3 1.333 0.382 -6.900 1.00 52.25 C ATOM 42 CD LYS A 3 0.051 -0.400 -7.129 1.00 35.43 C ATOM 43 CE LYS A 3 0.288 -1.614 -8.015 1.00 2.34 C ATOM 44 NZ LYS A 3 0.299 -1.252 -9.459 1.00 72.12 N ATOM 0 HA LYS A 3 1.117 3.814 -7.416 1.00 43.03 H new ATOM 0 HB2 LYS A 3 0.534 1.665 -8.414 1.00 73.00 H new ATOM 0 HB3 LYS A 3 2.272 1.779 -8.220 1.00 73.00 H new ATOM 0 HG2 LYS A 3 2.188 -0.222 -7.204 1.00 52.25 H new ATOM 0 HG3 LYS A 3 1.450 0.587 -5.836 1.00 52.25 H new ATOM 0 HD2 LYS A 3 -0.356 -0.722 -6.170 1.00 35.43 H new ATOM 0 HD3 LYS A 3 -0.694 0.248 -7.590 1.00 35.43 H new ATOM 0 HE2 LYS A 3 1.238 -2.078 -7.749 1.00 2.34 H new ATOM 0 HE3 LYS A 3 -0.490 -2.355 -7.832 1.00 2.34 H new ATOM 0 HZ1 LYS A 3 0.463 -2.106 -10.030 1.00 72.12 H new ATOM 0 HZ2 LYS A 3 -0.617 -0.833 -9.719 1.00 72.12 H new ATOM 0 HZ3 LYS A 3 1.058 -0.564 -9.639 1.00 72.12 H new ATOM 58 N ASP A 4 -0.096 2.253 -4.820 1.00 3.11 N ATOM 59 CA ASP A 4 -1.279 2.099 -3.982 1.00 73.21 C ATOM 60 C ASP A 4 -1.595 3.396 -3.244 1.00 31.35 C ATOM 61 O ASP A 4 -2.759 3.711 -2.990 1.00 64.02 O ATOM 62 CB ASP A 4 -1.075 0.963 -2.979 1.00 35.43 C ATOM 63 CG ASP A 4 -2.187 -0.066 -3.035 1.00 75.35 C ATOM 64 OD1 ASP A 4 -3.325 0.268 -2.643 1.00 62.22 O ATOM 65 OD2 ASP A 4 -1.920 -1.206 -3.471 1.00 52.13 O ATOM 0 H ASP A 4 0.763 1.888 -4.408 1.00 3.11 H new ATOM 0 HA ASP A 4 -2.122 1.855 -4.628 1.00 73.21 H new ATOM 0 HB2 ASP A 4 -0.121 0.474 -3.177 1.00 35.43 H new ATOM 0 HB3 ASP A 4 -1.018 1.377 -1.972 1.00 35.43 H new ATOM 70 N LEU A 5 -0.552 4.143 -2.900 1.00 14.54 N ATOM 71 CA LEU A 5 -0.718 5.407 -2.189 1.00 21.54 C ATOM 72 C LEU A 5 -1.224 6.497 -3.127 1.00 12.30 C ATOM 73 O LEU A 5 -1.893 7.438 -2.698 1.00 22.20 O ATOM 74 CB LEU A 5 0.607 5.836 -1.557 1.00 2.24 C ATOM 75 CG LEU A 5 0.527 6.975 -0.539 1.00 65.30 C ATOM 76 CD1 LEU A 5 0.494 6.423 0.878 1.00 75.13 C ATOM 77 CD2 LEU A 5 1.700 7.929 -0.714 1.00 12.13 C ATOM 0 H LEU A 5 0.417 3.896 -3.101 1.00 14.54 H new ATOM 0 HA LEU A 5 -1.458 5.259 -1.402 1.00 21.54 H new ATOM 0 HB2 LEU A 5 1.051 4.969 -1.068 1.00 2.24 H new ATOM 0 HB3 LEU A 5 1.287 6.135 -2.355 1.00 2.24 H new ATOM 0 HG LEU A 5 -0.396 7.529 -0.713 1.00 65.30 H new ATOM 0 HD11 LEU A 5 0.437 7.248 1.588 1.00 75.13 H new ATOM 0 HD12 LEU A 5 -0.378 5.780 0.998 1.00 75.13 H new ATOM 0 HD13 LEU A 5 1.399 5.845 1.065 1.00 75.13 H new ATOM 0 HD21 LEU A 5 1.627 8.733 0.018 1.00 12.13 H new ATOM 0 HD22 LEU A 5 2.634 7.388 -0.567 1.00 12.13 H new ATOM 0 HD23 LEU A 5 1.679 8.350 -1.719 1.00 12.13 H new ATOM 89 N ARG A 6 -0.903 6.363 -4.410 1.00 4.55 N ATOM 90 CA ARG A 6 -1.326 7.337 -5.409 1.00 4.11 C ATOM 91 C ARG A 6 -2.843 7.496 -5.405 1.00 33.30 C ATOM 92 O ARG A 6 -3.366 8.575 -5.686 1.00 20.23 O ATOM 93 CB ARG A 6 -0.850 6.912 -6.799 1.00 72.13 C ATOM 94 CG ARG A 6 -0.610 8.078 -7.744 1.00 2.32 C ATOM 95 CD ARG A 6 -0.837 7.677 -9.193 1.00 50.51 C ATOM 96 NE ARG A 6 -1.071 8.836 -10.051 1.00 63.11 N ATOM 97 CZ ARG A 6 -2.234 9.473 -10.125 1.00 61.00 C ATOM 98 NH1 ARG A 6 -3.264 9.066 -9.396 1.00 3.44 N ATOM 99 NH2 ARG A 6 -2.369 10.520 -10.930 1.00 23.45 N ATOM 0 H ARG A 6 -0.352 5.590 -4.782 1.00 4.55 H new ATOM 0 HA ARG A 6 -0.877 8.298 -5.157 1.00 4.11 H new ATOM 0 HB2 ARG A 6 0.073 6.341 -6.699 1.00 72.13 H new ATOM 0 HB3 ARG A 6 -1.591 6.245 -7.239 1.00 72.13 H new ATOM 0 HG2 ARG A 6 -1.276 8.901 -7.485 1.00 2.32 H new ATOM 0 HG3 ARG A 6 0.410 8.443 -7.622 1.00 2.32 H new ATOM 0 HD2 ARG A 6 0.030 7.126 -9.557 1.00 50.51 H new ATOM 0 HD3 ARG A 6 -1.691 7.003 -9.253 1.00 50.51 H new ATOM 0 HE ARG A 6 -0.299 9.175 -10.625 1.00 63.11 H new ATOM 0 HH11 ARG A 6 -3.164 8.262 -8.776 1.00 3.44 H new ATOM 0 HH12 ARG A 6 -4.156 9.557 -9.455 1.00 3.44 H new ATOM 0 HH21 ARG A 6 -1.579 10.836 -11.493 1.00 23.45 H new ATOM 0 HH22 ARG A 6 -3.263 11.008 -10.986 1.00 23.45 H new ATOM 113 N HIS A 7 -3.546 6.413 -5.085 1.00 45.25 N ATOM 114 CA HIS A 7 -5.003 6.432 -5.045 1.00 54.10 C ATOM 115 C HIS A 7 -5.503 7.144 -3.792 1.00 1.53 C ATOM 116 O HIS A 7 -6.654 7.575 -3.728 1.00 41.20 O ATOM 117 CB HIS A 7 -5.554 5.007 -5.089 1.00 74.43 C ATOM 118 CG HIS A 7 -6.777 4.863 -5.943 1.00 2.21 C ATOM 119 ND1 HIS A 7 -8.055 4.828 -5.427 1.00 70.10 N ATOM 120 CD2 HIS A 7 -6.911 4.748 -7.285 1.00 21.42 C ATOM 121 CE1 HIS A 7 -8.922 4.695 -6.414 1.00 55.05 C ATOM 122 NE2 HIS A 7 -8.254 4.644 -7.552 1.00 42.44 N ATOM 0 H HIS A 7 -3.129 5.512 -4.850 1.00 45.25 H new ATOM 0 HA HIS A 7 -5.358 6.978 -5.919 1.00 54.10 H new ATOM 0 HB2 HIS A 7 -4.779 4.338 -5.463 1.00 74.43 H new ATOM 0 HB3 HIS A 7 -5.790 4.686 -4.074 1.00 74.43 H new ATOM 0 HD2 HIS A 7 -6.111 4.740 -8.010 1.00 21.42 H new ATOM 0 HE1 HIS A 7 -9.995 4.638 -6.308 1.00 55.05 H new ATOM 0 HE2 HIS A 7 -8.668 4.544 -8.479 1.00 42.44 H new ATOM 130 N ALA A 8 -4.630 7.264 -2.797 1.00 24.20 N ATOM 131 CA ALA A 8 -4.982 7.925 -1.546 1.00 62.34 C ATOM 132 C ALA A 8 -5.013 9.440 -1.716 1.00 73.21 C ATOM 133 O ALA A 8 -5.670 10.147 -0.951 1.00 72.44 O ATOM 134 CB ALA A 8 -4.002 7.535 -0.449 1.00 72.24 C ATOM 0 H ALA A 8 -3.673 6.912 -2.833 1.00 24.20 H new ATOM 0 HA ALA A 8 -5.981 7.597 -1.259 1.00 62.34 H new ATOM 0 HB1 ALA A 8 -4.277 8.036 0.479 1.00 72.24 H new ATOM 0 HB2 ALA A 8 -4.032 6.455 -0.301 1.00 72.24 H new ATOM 0 HB3 ALA A 8 -2.994 7.834 -0.738 1.00 72.24 H new ATOM 140 N PHE A 9 -4.299 9.933 -2.722 1.00 61.24 N ATOM 141 CA PHE A 9 -4.244 11.365 -2.991 1.00 41.12 C ATOM 142 C PHE A 9 -5.625 11.904 -3.352 1.00 11.21 C ATOM 143 O PHE A 9 -5.916 13.083 -3.146 1.00 74.52 O ATOM 144 CB PHE A 9 -3.259 11.655 -4.125 1.00 44.13 C ATOM 145 CG PHE A 9 -1.855 11.904 -3.651 1.00 54.12 C ATOM 146 CD1 PHE A 9 -1.191 10.960 -2.886 1.00 64.51 C ATOM 147 CD2 PHE A 9 -1.201 13.083 -3.970 1.00 52.23 C ATOM 148 CE1 PHE A 9 0.101 11.185 -2.448 1.00 50.35 C ATOM 149 CE2 PHE A 9 0.090 13.314 -3.536 1.00 3.31 C ATOM 150 CZ PHE A 9 0.742 12.365 -2.773 1.00 73.11 C ATOM 0 H PHE A 9 -3.750 9.362 -3.365 1.00 61.24 H new ATOM 0 HA PHE A 9 -3.903 11.866 -2.085 1.00 41.12 H new ATOM 0 HB2 PHE A 9 -3.256 10.813 -4.817 1.00 44.13 H new ATOM 0 HB3 PHE A 9 -3.605 12.525 -4.683 1.00 44.13 H new ATOM 0 HD1 PHE A 9 -1.688 10.037 -2.628 1.00 64.51 H new ATOM 0 HD2 PHE A 9 -1.706 13.830 -4.565 1.00 52.23 H new ATOM 0 HE1 PHE A 9 0.608 10.440 -1.853 1.00 50.35 H new ATOM 0 HE2 PHE A 9 0.589 14.236 -3.793 1.00 3.31 H new ATOM 0 HZ PHE A 9 1.751 12.545 -2.431 1.00 73.11 H new ATOM 160 N ARG A 10 -6.471 11.033 -3.892 1.00 33.05 N ATOM 161 CA ARG A 10 -7.821 11.421 -4.283 1.00 30.11 C ATOM 162 C ARG A 10 -8.686 11.692 -3.056 1.00 12.14 C ATOM 163 O ARG A 10 -9.631 12.474 -3.146 1.00 13.20 O ATOM 164 CB ARG A 10 -8.461 10.327 -5.140 1.00 21.14 C ATOM 165 CG ARG A 10 -8.537 10.676 -6.617 1.00 1.42 C ATOM 166 CD ARG A 10 -7.160 10.970 -7.191 1.00 61.25 C ATOM 167 NE ARG A 10 -7.064 12.330 -7.715 1.00 24.21 N ATOM 168 CZ ARG A 10 -7.510 12.689 -8.913 1.00 51.41 C ATOM 169 NH1 ARG A 10 -8.081 11.795 -9.707 1.00 72.45 N ATOM 170 NH2 ARG A 10 -7.386 13.947 -9.319 1.00 33.23 N ATOM 0 H ARG A 10 -6.246 10.054 -4.069 1.00 33.05 H new ATOM 0 HA ARG A 10 -7.753 12.338 -4.868 1.00 30.11 H new ATOM 0 HB2 ARG A 10 -7.891 9.405 -5.022 1.00 21.14 H new ATOM 0 HB3 ARG A 10 -9.467 10.129 -4.770 1.00 21.14 H new ATOM 0 HG2 ARG A 10 -8.992 9.850 -7.164 1.00 1.42 H new ATOM 0 HG3 ARG A 10 -9.183 11.543 -6.754 1.00 1.42 H new ATOM 0 HD2 ARG A 10 -6.406 10.826 -6.417 1.00 61.25 H new ATOM 0 HD3 ARG A 10 -6.940 10.259 -7.987 1.00 61.25 H new ATOM 0 HE ARG A 10 -6.631 13.043 -7.128 1.00 24.21 H new ATOM 0 HH11 ARG A 10 -8.179 10.828 -9.398 1.00 72.45 H new ATOM 0 HH12 ARG A 10 -8.423 12.074 -10.627 1.00 72.45 H new ATOM 0 HH21 ARG A 10 -6.948 14.638 -8.710 1.00 33.23 H new ATOM 0 HH22 ARG A 10 -7.729 14.222 -10.239 1.00 33.23 H new ATOM 198 N MET A 12 -7.747 13.159 -0.378 1.00 64.01 N ATOM 199 CA MET A 12 -7.420 14.519 0.036 1.00 73.23 C ATOM 200 C MET A 12 -8.168 15.540 -0.816 1.00 5.21 C ATOM 201 O MET A 12 -8.416 16.664 -0.379 1.00 54.00 O ATOM 202 CB MET A 12 -5.913 14.758 -0.066 1.00 64.22 C ATOM 203 CG MET A 12 -5.242 14.988 1.278 1.00 3.42 C ATOM 204 SD MET A 12 -3.763 16.012 1.150 1.00 64.41 S ATOM 205 CE MET A 12 -2.506 14.860 1.700 1.00 2.43 C ATOM 0 HA MET A 12 -7.730 14.641 1.074 1.00 73.23 H new ATOM 0 HB2 MET A 12 -5.449 13.900 -0.552 1.00 64.22 H new ATOM 0 HB3 MET A 12 -5.733 15.622 -0.705 1.00 64.22 H new ATOM 0 HG2 MET A 12 -5.950 15.463 1.957 1.00 3.42 H new ATOM 0 HG3 MET A 12 -4.976 14.026 1.716 1.00 3.42 H new ATOM 0 HE1 MET A 12 -1.531 15.347 1.677 1.00 2.43 H new ATOM 0 HE2 MET A 12 -2.727 14.539 2.718 1.00 2.43 H new ATOM 0 HE3 MET A 12 -2.494 13.992 1.040 1.00 2.43 H new ATOM 215 N PHE A 13 -8.522 15.143 -2.033 1.00 75.32 N ATOM 216 CA PHE A 13 -9.240 16.024 -2.946 1.00 52.44 C ATOM 217 C PHE A 13 -10.669 16.260 -2.465 1.00 2.04 C ATOM 218 O PHE A 13 -11.201 15.522 -1.635 1.00 43.10 O ATOM 219 CB PHE A 13 -9.257 15.429 -4.356 1.00 11.30 C ATOM 220 CG PHE A 13 -8.274 16.074 -5.291 1.00 11.23 C ATOM 221 CD1 PHE A 13 -6.961 16.284 -4.900 1.00 15.33 C ATOM 222 CD2 PHE A 13 -8.662 16.470 -6.560 1.00 74.15 C ATOM 223 CE1 PHE A 13 -6.055 16.878 -5.758 1.00 13.23 C ATOM 224 CE2 PHE A 13 -7.760 17.064 -7.423 1.00 54.00 C ATOM 225 CZ PHE A 13 -6.455 17.267 -7.021 1.00 41.53 C ATOM 0 H PHE A 13 -8.323 14.216 -2.410 1.00 75.32 H new ATOM 0 HA PHE A 13 -8.720 16.982 -2.969 1.00 52.44 H new ATOM 0 HB2 PHE A 13 -9.041 14.362 -4.294 1.00 11.30 H new ATOM 0 HB3 PHE A 13 -10.260 15.528 -4.771 1.00 11.30 H new ATOM 0 HD1 PHE A 13 -6.642 15.980 -3.914 1.00 15.33 H new ATOM 0 HD2 PHE A 13 -9.682 16.313 -6.879 1.00 74.15 H new ATOM 0 HE1 PHE A 13 -5.035 17.038 -5.441 1.00 13.23 H new ATOM 0 HE2 PHE A 13 -8.076 17.369 -8.410 1.00 54.00 H new ATOM 0 HZ PHE A 13 -5.748 17.730 -7.694 1.00 41.53 H new ATOM 235 N PRO A 14 -11.306 17.314 -2.996 1.00 44.12 N ATOM 236 CA PRO A 14 -12.681 17.672 -2.636 1.00 4.42 C ATOM 237 C PRO A 14 -13.707 16.738 -3.266 1.00 34.43 C ATOM 238 O PRO A 14 -14.868 16.709 -2.857 1.00 31.02 O ATOM 239 CB PRO A 14 -12.835 19.090 -3.193 1.00 33.23 C ATOM 240 CG PRO A 14 -11.861 19.163 -4.317 1.00 52.34 C ATOM 241 CD PRO A 14 -10.733 18.237 -3.990 1.00 64.24 C ATOM 0 HA PRO A 14 -12.853 17.600 -1.562 1.00 4.42 H new ATOM 0 HB2 PRO A 14 -13.853 19.271 -3.539 1.00 33.23 H new ATOM 0 HB3 PRO A 14 -12.618 19.840 -2.432 1.00 33.23 H new ATOM 0 HG2 PRO A 14 -12.335 18.875 -5.255 1.00 52.34 H new ATOM 0 HG3 PRO A 14 -11.497 20.182 -4.444 1.00 52.34 H new ATOM 0 HD2 PRO A 14 -10.385 17.704 -4.875 1.00 64.24 H new ATOM 0 HD3 PRO A 14 -9.877 18.778 -3.586 1.00 64.24 H new ATOM 249 N SER A 15 -13.272 15.974 -4.263 1.00 33.33 N ATOM 250 CA SER A 15 -14.155 15.040 -4.951 1.00 72.44 C ATOM 251 C SER A 15 -14.525 13.871 -4.043 1.00 23.01 C ATOM 252 O SER A 15 -15.577 13.253 -4.205 1.00 10.12 O ATOM 253 CB SER A 15 -13.487 14.519 -6.225 1.00 73.44 C ATOM 254 OG SER A 15 -13.558 15.477 -7.267 1.00 33.20 O ATOM 0 H SER A 15 -12.314 15.984 -4.612 1.00 33.33 H new ATOM 0 HA SER A 15 -15.068 15.572 -5.218 1.00 72.44 H new ATOM 0 HB2 SER A 15 -12.444 14.277 -6.020 1.00 73.44 H new ATOM 0 HB3 SER A 15 -13.972 13.596 -6.542 1.00 73.44 H new ATOM 0 HG SER A 15 -13.123 15.121 -8.069 1.00 33.20 H new ATOM 260 N SER A 16 -13.651 13.574 -3.087 1.00 23.34 N ATOM 261 CA SER A 16 -13.882 12.477 -2.154 1.00 1.13 C ATOM 262 C SER A 16 -14.752 12.931 -0.986 1.00 54.51 C ATOM 263 O SER A 16 -15.520 12.148 -0.430 1.00 34.45 O ATOM 264 CB SER A 16 -12.550 11.935 -1.631 1.00 73.21 C ATOM 265 OG SER A 16 -12.298 12.387 -0.312 1.00 32.42 O ATOM 0 H SER A 16 -12.776 14.077 -2.938 1.00 23.34 H new ATOM 0 HA SER A 16 -14.405 11.683 -2.688 1.00 1.13 H new ATOM 0 HB2 SER A 16 -12.565 10.845 -1.649 1.00 73.21 H new ATOM 0 HB3 SER A 16 -11.741 12.253 -2.289 1.00 73.21 H new ATOM 0 HG SER A 16 -11.442 12.026 -0.000 1.00 32.42 H new