USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 1 ARG N :NH3+ -162:sc= -0.0327 (180deg=-0.534) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 MET CE :methyl -158:sc= -0.239 (180deg=-0.875) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.0429 (180deg=-0.275) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.018 1.171 5.685 1.00 0.00 N ATOM 2 CA ARG A 1 -7.211 2.413 5.570 1.00 0.00 C ATOM 3 C ARG A 1 -7.514 3.148 4.272 1.00 0.00 C ATOM 4 O ARG A 1 -7.678 4.369 4.257 1.00 0.00 O ATOM 5 CB ARG A 1 -5.729 2.041 5.626 1.00 0.00 C ATOM 6 CG ARG A 1 -5.327 1.322 6.903 1.00 0.00 C ATOM 7 CD ARG A 1 -3.858 0.925 6.879 1.00 0.00 C ATOM 8 NE ARG A 1 -3.457 0.228 8.099 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.957 -0.944 8.481 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.867 -1.560 7.737 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.542 -1.505 9.608 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.031 0.856 6.676 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.991 1.359 5.369 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.598 0.428 5.091 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.464 3.079 6.395 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.490 1.407 4.772 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.132 2.948 5.527 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.517 1.967 7.761 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.944 0.432 7.031 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.670 0.284 6.018 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.244 1.817 6.753 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.752 0.666 8.693 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.187 -1.135 6.867 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.246 -2.459 8.035 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.840 -1.038 10.182 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.925 -2.404 9.902 1.00 0.00 H new ATOM 27 N ARG A 2 -7.585 2.390 3.189 1.00 0.00 N ATOM 28 CA ARG A 2 -7.865 2.946 1.870 1.00 0.00 C ATOM 29 C ARG A 2 -8.022 1.834 0.834 1.00 0.00 C ATOM 30 O ARG A 2 -8.823 1.948 -0.095 1.00 0.00 O ATOM 31 CB ARG A 2 -6.754 3.915 1.450 1.00 0.00 C ATOM 32 CG ARG A 2 -5.362 3.305 1.483 1.00 0.00 C ATOM 33 CD ARG A 2 -4.295 4.335 1.147 1.00 0.00 C ATOM 34 NE ARG A 2 -4.492 4.918 -0.178 1.00 0.00 N ATOM 35 CZ ARG A 2 -3.688 5.836 -0.706 1.00 0.00 C ATOM 36 NH1 ARG A 2 -2.635 6.273 -0.028 1.00 0.00 N ATOM 37 NH2 ARG A 2 -3.937 6.318 -1.917 1.00 0.00 N ATOM 0 H ARG A 2 -7.452 1.379 3.196 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.804 3.496 1.925 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.960 4.273 0.441 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.775 4.784 2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.169 2.889 2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.308 2.479 0.774 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.307 5.127 1.896 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.312 3.867 1.194 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.291 4.603 -0.729 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.439 5.905 0.903 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.021 6.977 -0.437 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.745 5.984 -2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.320 7.022 -2.322 1.00 0.00 H new ATOM 51 N TRP A 3 -7.260 0.756 1.004 1.00 0.00 N ATOM 52 CA TRP A 3 -7.323 -0.381 0.089 1.00 0.00 C ATOM 53 C TRP A 3 -6.663 -1.622 0.699 1.00 0.00 C ATOM 54 O TRP A 3 -6.910 -1.961 1.857 1.00 0.00 O ATOM 55 CB TRP A 3 -6.665 -0.030 -1.256 1.00 0.00 C ATOM 56 CG TRP A 3 -5.250 0.452 -1.152 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.432 0.416 -0.057 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.480 1.030 -2.207 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.211 0.957 -0.366 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.216 1.338 -1.681 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.742 1.324 -3.549 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.215 1.923 -2.445 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.745 1.903 -4.309 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.495 2.198 -3.755 1.00 0.00 C ATOM 0 H TRP A 3 -6.592 0.646 1.767 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.374 -0.610 -0.086 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.689 -0.911 -1.898 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.261 0.739 -1.748 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.707 0.020 0.909 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.427 1.059 0.278 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.706 1.102 -3.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.249 2.153 -2.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.933 2.132 -5.348 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.736 2.652 -4.374 1.00 0.00 H new ATOM 75 N GLN A 4 -5.825 -2.297 -0.088 1.00 0.00 N ATOM 76 CA GLN A 4 -5.131 -3.495 0.365 1.00 0.00 C ATOM 77 C GLN A 4 -3.815 -3.662 -0.391 1.00 0.00 C ATOM 78 O GLN A 4 -3.573 -4.684 -1.032 1.00 0.00 O ATOM 79 CB GLN A 4 -6.016 -4.728 0.172 1.00 0.00 C ATOM 80 CG GLN A 4 -6.494 -4.914 -1.257 1.00 0.00 C ATOM 81 CD GLN A 4 -7.406 -6.114 -1.415 1.00 0.00 C ATOM 82 OE1 GLN A 4 -8.475 -6.180 -0.809 1.00 0.00 O ATOM 83 NE2 GLN A 4 -6.985 -7.073 -2.231 1.00 0.00 N ATOM 0 H GLN A 4 -5.612 -2.029 -1.049 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.911 -3.389 1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.462 -5.615 0.479 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.882 -4.650 0.829 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.022 -4.016 -1.579 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.631 -5.029 -1.913 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.091 -6.976 -2.713 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.555 -7.906 -2.376 1.00 0.00 H new ATOM 92 N TRP A 5 -2.978 -2.630 -0.312 1.00 0.00 N ATOM 93 CA TRP A 5 -1.678 -2.615 -0.983 1.00 0.00 C ATOM 94 C TRP A 5 -0.787 -3.775 -0.522 1.00 0.00 C ATOM 95 O TRP A 5 -1.269 -4.869 -0.232 1.00 0.00 O ATOM 96 CB TRP A 5 -0.985 -1.275 -0.713 1.00 0.00 C ATOM 97 CG TRP A 5 -0.786 -0.985 0.747 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.758 -0.864 1.699 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.461 -0.765 1.420 1.00 0.00 C ATOM 100 NE1 TRP A 5 -1.194 -0.591 2.920 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.166 -0.525 2.776 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.796 -0.752 1.010 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.158 -0.274 3.721 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.780 -0.502 1.948 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.456 -0.266 3.290 1.00 0.00 C ATOM 0 H TRP A 5 -3.180 -1.782 0.217 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.843 -2.738 -2.053 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.016 -1.270 -1.211 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.576 -0.474 -1.157 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.817 -0.968 1.517 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.705 -0.459 3.793 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.055 -0.934 -0.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.911 -0.092 4.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.815 -0.488 1.641 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.248 -0.074 3.999 1.00 0.00 H new ATOM 116 N ARG A 6 0.520 -3.529 -0.459 1.00 0.00 N ATOM 117 CA ARG A 6 1.475 -4.549 -0.039 1.00 0.00 C ATOM 118 C ARG A 6 2.834 -3.928 0.266 1.00 0.00 C ATOM 119 O ARG A 6 3.420 -4.181 1.319 1.00 0.00 O ATOM 120 CB ARG A 6 1.620 -5.623 -1.121 1.00 0.00 C ATOM 121 CG ARG A 6 1.923 -5.064 -2.502 1.00 0.00 C ATOM 122 CD ARG A 6 2.098 -6.176 -3.524 1.00 0.00 C ATOM 123 NE ARG A 6 0.923 -7.039 -3.598 1.00 0.00 N ATOM 124 CZ ARG A 6 0.832 -8.095 -4.401 1.00 0.00 C ATOM 125 NH1 ARG A 6 1.838 -8.411 -5.207 1.00 0.00 N ATOM 126 NH2 ARG A 6 -0.269 -8.835 -4.401 1.00 0.00 N ATOM 0 H ARG A 6 0.941 -2.630 -0.694 1.00 0.00 H new ATOM 0 HA ARG A 6 1.095 -5.013 0.871 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.416 -6.310 -0.834 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.699 -6.205 -1.168 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.114 -4.404 -2.815 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.829 -4.460 -2.461 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.291 -5.741 -4.505 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.971 -6.774 -3.264 1.00 0.00 H new ATOM 0 HE ARG A 6 0.127 -6.820 -3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.685 -7.843 -5.212 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.764 -9.222 -5.821 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.046 -8.594 -3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.339 -9.645 -5.017 1.00 0.00 H new ATOM 140 N MET A 7 3.324 -3.105 -0.656 1.00 0.00 N ATOM 141 CA MET A 7 4.608 -2.437 -0.479 1.00 0.00 C ATOM 142 C MET A 7 4.814 -1.351 -1.525 1.00 0.00 C ATOM 143 O MET A 7 5.943 -0.948 -1.801 1.00 0.00 O ATOM 144 CB MET A 7 5.756 -3.444 -0.546 1.00 0.00 C ATOM 145 CG MET A 7 5.796 -4.246 -1.837 1.00 0.00 C ATOM 146 SD MET A 7 7.173 -5.409 -1.887 1.00 0.00 S ATOM 147 CE MET A 7 8.564 -4.295 -1.698 1.00 0.00 C ATOM 0 H MET A 7 2.851 -2.885 -1.533 1.00 0.00 H new ATOM 0 HA MET A 7 4.601 -1.971 0.506 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.700 -2.912 -0.431 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.673 -4.132 0.295 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.860 -4.792 -1.951 1.00 0.00 H new ATOM 0 HG3 MET A 7 5.871 -3.563 -2.683 1.00 0.00 H new ATOM 0 HE1 MET A 7 9.465 -4.768 -2.088 1.00 0.00 H new ATOM 0 HE2 MET A 7 8.370 -3.374 -2.249 1.00 0.00 H new ATOM 0 HE3 MET A 7 8.704 -4.064 -0.642 1.00 0.00 H new ATOM 157 N LYS A 8 3.717 -0.858 -2.086 1.00 0.00 N ATOM 158 CA LYS A 8 3.784 0.205 -3.076 1.00 0.00 C ATOM 159 C LYS A 8 4.036 1.527 -2.372 1.00 0.00 C ATOM 160 O LYS A 8 4.798 2.370 -2.847 1.00 0.00 O ATOM 161 CB LYS A 8 2.485 0.271 -3.885 1.00 0.00 C ATOM 162 CG LYS A 8 2.446 1.410 -4.893 1.00 0.00 C ATOM 163 CD LYS A 8 3.556 1.289 -5.923 1.00 0.00 C ATOM 164 CE LYS A 8 3.505 2.429 -6.928 1.00 0.00 C ATOM 165 NZ LYS A 8 4.599 2.332 -7.935 1.00 0.00 N ATOM 0 H LYS A 8 2.772 -1.178 -1.872 1.00 0.00 H new ATOM 0 HA LYS A 8 4.601 0.000 -3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.348 -0.673 -4.412 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.645 0.377 -3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.480 1.416 -5.398 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.538 2.362 -4.370 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.523 1.288 -5.420 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.468 0.337 -6.446 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.541 2.421 -7.437 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.580 3.381 -6.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.529 3.127 -8.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.519 2.365 -7.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.513 1.436 -8.455 1.00 0.00 H new ATOM 179 N LYS A 9 3.390 1.688 -1.222 1.00 0.00 N ATOM 180 CA LYS A 9 3.534 2.893 -0.417 1.00 0.00 C ATOM 181 C LYS A 9 4.722 2.758 0.538 1.00 0.00 C ATOM 182 O LYS A 9 4.658 3.180 1.693 1.00 0.00 O ATOM 183 CB LYS A 9 2.243 3.154 0.370 1.00 0.00 C ATOM 184 CG LYS A 9 2.207 4.506 1.070 1.00 0.00 C ATOM 185 CD LYS A 9 0.907 4.708 1.836 1.00 0.00 C ATOM 186 CE LYS A 9 0.767 3.715 2.979 1.00 0.00 C ATOM 187 NZ LYS A 9 1.868 3.852 3.973 1.00 0.00 N ATOM 0 H LYS A 9 2.758 0.993 -0.825 1.00 0.00 H new ATOM 0 HA LYS A 9 3.720 3.738 -1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.395 3.086 -0.311 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.118 2.368 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.050 4.583 1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.323 5.301 0.333 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.871 5.724 2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.063 4.600 1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.191 3.866 3.476 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.762 2.701 2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.618 3.337 4.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.745 3.457 3.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.011 4.858 4.196 1.00 0.00 H new ATOM 201 N LEU A 10 5.809 2.159 0.048 1.00 0.00 N ATOM 202 CA LEU A 10 7.011 1.964 0.856 1.00 0.00 C ATOM 203 C LEU A 10 7.768 3.277 1.081 1.00 0.00 C ATOM 204 O LEU A 10 8.996 3.286 1.177 1.00 0.00 O ATOM 205 CB LEU A 10 7.929 0.925 0.195 1.00 0.00 C ATOM 206 CG LEU A 10 8.149 1.090 -1.317 1.00 0.00 C ATOM 207 CD1 LEU A 10 8.917 2.367 -1.628 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.881 -0.119 -1.880 1.00 0.00 C ATOM 0 H LEU A 10 5.880 1.801 -0.904 1.00 0.00 H new ATOM 0 HA LEU A 10 6.696 1.597 1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.900 0.959 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.513 -0.066 0.376 1.00 0.00 H new ATOM 0 HG LEU A 10 7.171 1.163 -1.792 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.056 2.455 -2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.355 3.227 -1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.890 2.335 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.030 0.012 -2.952 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.849 -0.219 -1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.290 -1.017 -1.703 1.00 0.00 H new ATOM 220 N GLY A 11 7.033 4.381 1.175 1.00 0.00 N ATOM 221 CA GLY A 11 7.655 5.673 1.394 1.00 0.00 C ATOM 222 C GLY A 11 6.641 6.795 1.494 1.00 0.00 C ATOM 223 O GLY A 11 5.428 6.507 1.418 1.00 0.00 O ATOM 224 OXT GLY A 11 7.059 7.962 1.650 1.00 0.00 O ATOM 0 H GLY A 11 6.016 4.403 1.103 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.245 5.638 2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.346 5.883 0.577 1.00 0.00 H new TER 228 GLY A 11