USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 TRP N :NH3+ -170:sc= -3.85! (180deg=-4.37!) USER MOD Single : A 2 LYS NZ :NH3+ -137:sc= 0 (180deg=-1.48) USER MOD Single : A 5 SER OG : rot 72:sc= 0.0958 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.309 0.063 0.105 1.00 15.03 N ATOM 2 CA TRP A 1 2.041 0.084 -1.156 1.00 4.35 C ATOM 3 C TRP A 1 3.225 -0.875 -1.113 1.00 64.32 C ATOM 4 O TRP A 1 3.150 -1.944 -0.506 1.00 43.12 O ATOM 5 CB TRP A 1 2.528 1.501 -1.462 1.00 44.52 C ATOM 6 CG TRP A 1 3.535 2.010 -0.475 1.00 43.15 C ATOM 7 CD1 TRP A 1 4.873 2.189 -0.687 1.00 55.05 C ATOM 8 CD2 TRP A 1 3.286 2.403 0.878 1.00 15.24 C ATOM 9 NE1 TRP A 1 5.469 2.670 0.453 1.00 22.32 N ATOM 10 CE2 TRP A 1 4.517 2.811 1.428 1.00 60.42 C ATOM 11 CE3 TRP A 1 2.142 2.453 1.679 1.00 35.23 C ATOM 12 CZ2 TRP A 1 4.634 3.259 2.741 1.00 51.44 C ATOM 13 CZ3 TRP A 1 2.259 2.898 2.982 1.00 3.11 C ATOM 14 CH2 TRP A 1 3.498 3.297 3.502 1.00 13.42 C ATOM 0 H1 TRP A 1 0.418 0.588 -0.002 1.00 15.03 H new ATOM 0 H2 TRP A 1 1.101 -0.921 0.369 1.00 15.03 H new ATOM 0 H3 TRP A 1 1.885 0.507 0.848 1.00 15.03 H new ATOM 0 HA TRP A 1 1.364 -0.239 -1.947 1.00 4.35 H new ATOM 0 HB2 TRP A 1 2.967 1.519 -2.460 1.00 44.52 H new ATOM 0 HB3 TRP A 1 1.672 2.176 -1.478 1.00 44.52 H new ATOM 0 HD1 TRP A 1 5.386 1.983 -1.615 1.00 55.05 H new ATOM 0 HE1 TRP A 1 6.460 2.887 0.557 1.00 22.32 H new ATOM 0 HE3 TRP A 1 1.183 2.149 1.286 1.00 35.23 H new ATOM 0 HZ2 TRP A 1 5.588 3.566 3.144 1.00 51.44 H new ATOM 0 HZ3 TRP A 1 1.381 2.939 3.610 1.00 3.11 H new ATOM 0 HH2 TRP A 1 3.557 3.641 4.524 1.00 13.42 H new ATOM 25 N LYS A 2 4.319 -0.488 -1.761 1.00 72.13 N ATOM 26 CA LYS A 2 5.520 -1.313 -1.797 1.00 25.23 C ATOM 27 C LYS A 2 5.966 -1.686 -0.386 1.00 44.23 C ATOM 28 O LYS A 2 6.476 -2.783 -0.155 1.00 34.22 O ATOM 29 CB LYS A 2 6.649 -0.576 -2.522 1.00 32.32 C ATOM 30 CG LYS A 2 7.879 -0.349 -1.660 1.00 52.22 C ATOM 31 CD LYS A 2 7.807 0.980 -0.926 1.00 64.31 C ATOM 32 CE LYS A 2 9.144 1.341 -0.297 1.00 1.42 C ATOM 33 NZ LYS A 2 9.442 0.499 0.895 1.00 43.15 N ATOM 0 H LYS A 2 4.398 0.393 -2.269 1.00 72.13 H new ATOM 0 HA LYS A 2 5.285 -2.229 -2.339 1.00 25.23 H new ATOM 0 HB2 LYS A 2 6.935 -1.146 -3.406 1.00 32.32 H new ATOM 0 HB3 LYS A 2 6.277 0.387 -2.871 1.00 32.32 H new ATOM 0 HG2 LYS A 2 7.973 -1.160 -0.938 1.00 52.22 H new ATOM 0 HG3 LYS A 2 8.772 -0.373 -2.285 1.00 52.22 H new ATOM 0 HD2 LYS A 2 7.506 1.765 -1.620 1.00 64.31 H new ATOM 0 HD3 LYS A 2 7.041 0.929 -0.152 1.00 64.31 H new ATOM 0 HE2 LYS A 2 9.937 1.219 -1.035 1.00 1.42 H new ATOM 0 HE3 LYS A 2 9.137 2.392 -0.007 1.00 1.42 H new ATOM 0 HZ1 LYS A 2 9.828 1.096 1.654 1.00 43.15 H new ATOM 0 HZ2 LYS A 2 8.568 0.042 1.224 1.00 43.15 H new ATOM 0 HZ3 LYS A 2 10.139 -0.230 0.640 1.00 43.15 H new ATOM 47 N LEU A 3 5.771 -0.767 0.553 1.00 32.10 N ATOM 48 CA LEU A 3 6.151 -1.000 1.942 1.00 45.11 C ATOM 49 C LEU A 3 5.183 -1.965 2.618 1.00 70.45 C ATOM 50 O LEU A 3 5.489 -2.538 3.665 1.00 51.54 O ATOM 51 CB LEU A 3 6.189 0.323 2.710 1.00 65.35 C ATOM 52 CG LEU A 3 6.589 0.233 4.183 1.00 62.53 C ATOM 53 CD1 LEU A 3 5.385 -0.119 5.042 1.00 14.20 C ATOM 54 CD2 LEU A 3 7.699 -0.791 4.373 1.00 71.35 C ATOM 0 H LEU A 3 5.352 0.146 0.378 1.00 32.10 H new ATOM 0 HA LEU A 3 7.145 -1.447 1.950 1.00 45.11 H new ATOM 0 HB2 LEU A 3 6.885 0.993 2.205 1.00 65.35 H new ATOM 0 HB3 LEU A 3 5.203 0.784 2.650 1.00 65.35 H new ATOM 0 HG LEU A 3 6.963 1.207 4.498 1.00 62.53 H new ATOM 0 HD11 LEU A 3 5.689 -0.179 6.087 1.00 14.20 H new ATOM 0 HD12 LEU A 3 4.621 0.650 4.930 1.00 14.20 H new ATOM 0 HD13 LEU A 3 4.981 -1.081 4.726 1.00 14.20 H new ATOM 0 HD21 LEU A 3 7.971 -0.842 5.427 1.00 71.35 H new ATOM 0 HD22 LEU A 3 7.352 -1.769 4.040 1.00 71.35 H new ATOM 0 HD23 LEU A 3 8.570 -0.496 3.788 1.00 71.35 H new ATOM 66 N LEU A 4 4.015 -2.144 2.011 1.00 14.11 N ATOM 67 CA LEU A 4 3.001 -3.043 2.553 1.00 50.34 C ATOM 68 C LEU A 4 3.083 -4.416 1.894 1.00 51.13 C ATOM 69 O LEU A 4 2.835 -5.438 2.533 1.00 20.03 O ATOM 70 CB LEU A 4 1.605 -2.450 2.351 1.00 43.13 C ATOM 71 CG LEU A 4 1.119 -1.493 3.439 1.00 13.14 C ATOM 72 CD1 LEU A 4 1.168 -2.165 4.803 1.00 65.35 C ATOM 73 CD2 LEU A 4 1.951 -0.219 3.440 1.00 12.24 C ATOM 0 H LEU A 4 3.746 -1.679 1.144 1.00 14.11 H new ATOM 0 HA LEU A 4 3.188 -3.161 3.620 1.00 50.34 H new ATOM 0 HB2 LEU A 4 1.591 -1.922 1.398 1.00 43.13 H new ATOM 0 HB3 LEU A 4 0.892 -3.270 2.271 1.00 43.13 H new ATOM 0 HG LEU A 4 0.084 -1.227 3.225 1.00 13.14 H new ATOM 0 HD11 LEU A 4 0.818 -1.468 5.565 1.00 65.35 H new ATOM 0 HD12 LEU A 4 0.528 -3.047 4.797 1.00 65.35 H new ATOM 0 HD13 LEU A 4 2.193 -2.462 5.026 1.00 65.35 H new ATOM 0 HD21 LEU A 4 1.591 0.450 4.221 1.00 12.24 H new ATOM 0 HD22 LEU A 4 2.996 -0.467 3.628 1.00 12.24 H new ATOM 0 HD23 LEU A 4 1.864 0.273 2.471 1.00 12.24 H new ATOM 85 N SER A 5 3.434 -4.432 0.612 1.00 43.41 N ATOM 86 CA SER A 5 3.548 -5.679 -0.134 1.00 73.24 C ATOM 87 C SER A 5 4.889 -6.354 0.136 1.00 31.24 C ATOM 88 O SER A 5 4.976 -7.580 0.216 1.00 41.24 O ATOM 89 CB SER A 5 3.389 -5.418 -1.633 1.00 41.44 C ATOM 90 OG SER A 5 2.228 -4.649 -1.897 1.00 30.21 O ATOM 0 H SER A 5 3.644 -3.595 0.068 1.00 43.41 H new ATOM 0 HA SER A 5 2.752 -6.345 0.198 1.00 73.24 H new ATOM 0 HB2 SER A 5 4.268 -4.895 -2.010 1.00 41.44 H new ATOM 0 HB3 SER A 5 3.329 -6.367 -2.166 1.00 41.44 H new ATOM 0 HG SER A 5 2.370 -3.728 -1.594 1.00 30.21 H new ATOM 96 N LYS A 6 5.933 -5.545 0.278 1.00 63.23 N ATOM 97 CA LYS A 6 7.271 -6.061 0.541 1.00 64.20 C ATOM 98 C LYS A 6 7.358 -6.659 1.942 1.00 43.42 C ATOM 99 O LYS A 6 8.063 -7.643 2.164 1.00 1.54 O ATOM 100 CB LYS A 6 8.310 -4.948 0.385 1.00 54.14 C ATOM 101 CG LYS A 6 8.389 -4.018 1.583 1.00 41.44 C ATOM 102 CD LYS A 6 9.238 -2.794 1.283 1.00 42.32 C ATOM 103 CE LYS A 6 10.703 -3.162 1.102 1.00 32.11 C ATOM 104 NZ LYS A 6 11.579 -2.444 2.069 1.00 52.12 N ATOM 0 H LYS A 6 5.878 -4.528 0.215 1.00 63.23 H new ATOM 0 HA LYS A 6 7.479 -6.847 -0.185 1.00 64.20 H new ATOM 0 HB2 LYS A 6 9.289 -5.397 0.219 1.00 54.14 H new ATOM 0 HB3 LYS A 6 8.073 -4.363 -0.504 1.00 54.14 H new ATOM 0 HG2 LYS A 6 7.385 -3.704 1.868 1.00 41.44 H new ATOM 0 HG3 LYS A 6 8.809 -4.554 2.434 1.00 41.44 H new ATOM 0 HD2 LYS A 6 8.870 -2.307 0.380 1.00 42.32 H new ATOM 0 HD3 LYS A 6 9.140 -2.074 2.096 1.00 42.32 H new ATOM 0 HE2 LYS A 6 10.826 -4.237 1.230 1.00 32.11 H new ATOM 0 HE3 LYS A 6 11.014 -2.925 0.085 1.00 32.11 H new ATOM 0 HZ1 LYS A 6 12.569 -2.722 1.913 1.00 52.12 H new ATOM 0 HZ2 LYS A 6 11.481 -1.418 1.930 1.00 52.12 H new ATOM 0 HZ3 LYS A 6 11.299 -2.690 3.040 1.00 52.12 H new ATOM 118 N ALA A 7 6.636 -6.058 2.882 1.00 22.11 N ATOM 119 CA ALA A 7 6.629 -6.533 4.260 1.00 24.31 C ATOM 120 C ALA A 7 5.627 -7.668 4.445 1.00 41.34 C ATOM 121 O ALA A 7 5.875 -8.610 5.197 1.00 54.32 O ATOM 122 CB ALA A 7 6.315 -5.389 5.212 1.00 51.54 C ATOM 0 H ALA A 7 6.048 -5.241 2.714 1.00 22.11 H new ATOM 0 HA ALA A 7 7.622 -6.919 4.489 1.00 24.31 H new ATOM 0 HB1 ALA A 7 6.313 -5.759 6.237 1.00 51.54 H new ATOM 0 HB2 ALA A 7 7.072 -4.611 5.108 1.00 51.54 H new ATOM 0 HB3 ALA A 7 5.335 -4.976 4.974 1.00 51.54 H new ATOM 128 N GLN A 8 4.496 -7.570 3.754 1.00 13.41 N ATOM 129 CA GLN A 8 3.456 -8.588 3.844 1.00 52.30 C ATOM 130 C GLN A 8 3.834 -9.825 3.037 1.00 61.14 C ATOM 131 O GLN A 8 3.459 -10.944 3.386 1.00 51.41 O ATOM 132 CB GLN A 8 2.121 -8.029 3.348 1.00 42.12 C ATOM 133 CG GLN A 8 1.018 -9.071 3.267 1.00 74.23 C ATOM 134 CD GLN A 8 -0.334 -8.524 3.682 1.00 41.34 C ATOM 135 OE1 GLN A 8 -0.518 -8.090 4.819 1.00 12.31 O ATOM 136 NE2 GLN A 8 -1.288 -8.541 2.759 1.00 55.23 N ATOM 0 H GLN A 8 4.277 -6.797 3.126 1.00 13.41 H new ATOM 0 HA GLN A 8 3.355 -8.876 4.890 1.00 52.30 H new ATOM 0 HB2 GLN A 8 1.803 -7.226 4.013 1.00 42.12 H new ATOM 0 HB3 GLN A 8 2.265 -7.587 2.362 1.00 42.12 H new ATOM 0 HG2 GLN A 8 0.955 -9.449 2.247 1.00 74.23 H new ATOM 0 HG3 GLN A 8 1.275 -9.917 3.905 1.00 74.23 H new ATOM 0 HE21 GLN A 8 -1.091 -8.910 1.829 1.00 55.23 H new ATOM 0 HE22 GLN A 8 -2.218 -8.185 2.980 1.00 55.23 H new ATOM 145 N GLU A 9 4.579 -9.615 1.956 1.00 71.44 N ATOM 146 CA GLU A 9 5.006 -10.715 1.098 1.00 4.14 C ATOM 147 C GLU A 9 5.686 -11.810 1.916 1.00 41.41 C ATOM 148 O GLU A 9 5.469 -12.999 1.684 1.00 64.22 O ATOM 149 CB GLU A 9 5.960 -10.206 0.015 1.00 11.54 C ATOM 150 CG GLU A 9 6.673 -11.315 -0.739 1.00 20.34 C ATOM 151 CD GLU A 9 7.077 -10.902 -2.140 1.00 41.15 C ATOM 152 OE1 GLU A 9 6.189 -10.830 -3.016 1.00 64.22 O ATOM 153 OE2 GLU A 9 8.280 -10.650 -2.362 1.00 71.41 O ATOM 0 H GLU A 9 4.899 -8.695 1.654 1.00 71.44 H new ATOM 0 HA GLU A 9 4.120 -11.137 0.623 1.00 4.14 H new ATOM 0 HB2 GLU A 9 5.399 -9.598 -0.695 1.00 11.54 H new ATOM 0 HB3 GLU A 9 6.703 -9.555 0.475 1.00 11.54 H new ATOM 0 HG2 GLU A 9 7.561 -11.615 -0.182 1.00 20.34 H new ATOM 0 HG3 GLU A 9 6.022 -12.188 -0.795 1.00 20.34 H new ATOM 160 N LYS A 10 6.510 -11.399 2.874 1.00 61.01 N ATOM 161 CA LYS A 10 7.222 -12.343 3.728 1.00 41.54 C ATOM 162 C LYS A 10 6.437 -12.619 5.006 1.00 5.42 C ATOM 163 O LYS A 10 6.980 -13.146 5.977 1.00 33.54 O ATOM 164 CB LYS A 10 8.610 -11.800 4.076 1.00 42.04 C ATOM 165 CG LYS A 10 8.582 -10.425 4.720 1.00 52.22 C ATOM 166 CD LYS A 10 9.013 -10.482 6.176 1.00 43.14 C ATOM 167 CE LYS A 10 10.465 -10.917 6.310 1.00 14.00 C ATOM 168 NZ LYS A 10 10.985 -10.696 7.688 1.00 54.22 N ATOM 0 H LYS A 10 6.701 -10.418 3.079 1.00 61.01 H new ATOM 0 HA LYS A 10 7.332 -13.279 3.181 1.00 41.54 H new ATOM 0 HB2 LYS A 10 9.105 -12.498 4.751 1.00 42.04 H new ATOM 0 HB3 LYS A 10 9.211 -11.754 3.168 1.00 42.04 H new ATOM 0 HG2 LYS A 10 9.240 -9.752 4.171 1.00 52.22 H new ATOM 0 HG3 LYS A 10 7.576 -10.012 4.653 1.00 52.22 H new ATOM 0 HD2 LYS A 10 8.882 -9.502 6.634 1.00 43.14 H new ATOM 0 HD3 LYS A 10 8.372 -11.176 6.720 1.00 43.14 H new ATOM 0 HE2 LYS A 10 10.553 -11.973 6.054 1.00 14.00 H new ATOM 0 HE3 LYS A 10 11.077 -10.364 5.598 1.00 14.00 H new ATOM 0 HZ1 LYS A 10 11.977 -11.005 7.738 1.00 54.22 H new ATOM 0 HZ2 LYS A 10 10.925 -9.685 7.924 1.00 54.22 H new ATOM 0 HZ3 LYS A 10 10.417 -11.244 8.365 1.00 54.22 H new ATOM 182 N PHE A 11 5.158 -12.260 4.999 1.00 50.21 N ATOM 183 CA PHE A 11 4.299 -12.470 6.158 1.00 14.42 C ATOM 184 C PHE A 11 3.282 -13.575 5.888 1.00 14.35 C ATOM 185 O PHE A 11 2.884 -14.302 6.797 1.00 74.40 O ATOM 186 CB PHE A 11 3.574 -11.172 6.524 1.00 61.40 C ATOM 187 CG PHE A 11 4.473 -10.135 7.133 1.00 43.33 C ATOM 188 CD1 PHE A 11 5.790 -10.436 7.444 1.00 55.03 C ATOM 189 CD2 PHE A 11 4.003 -8.858 7.393 1.00 13.14 C ATOM 190 CE1 PHE A 11 6.619 -9.483 8.005 1.00 73.14 C ATOM 191 CE2 PHE A 11 4.827 -7.901 7.954 1.00 44.32 C ATOM 192 CZ PHE A 11 6.138 -8.214 8.259 1.00 55.42 C ATOM 0 H PHE A 11 4.693 -11.822 4.203 1.00 50.21 H new ATOM 0 HA PHE A 11 4.928 -12.775 6.994 1.00 14.42 H new ATOM 0 HB2 PHE A 11 3.111 -10.759 5.628 1.00 61.40 H new ATOM 0 HB3 PHE A 11 2.769 -11.399 7.223 1.00 61.40 H new ATOM 0 HD1 PHE A 11 6.173 -11.426 7.246 1.00 55.03 H new ATOM 0 HD2 PHE A 11 2.980 -8.607 7.154 1.00 13.14 H new ATOM 0 HE1 PHE A 11 7.643 -9.731 8.245 1.00 73.14 H new ATOM 0 HE2 PHE A 11 4.447 -6.910 8.154 1.00 44.32 H new ATOM 0 HZ PHE A 11 6.785 -7.467 8.695 1.00 55.42 H new ATOM 202 N GLY A 12 2.864 -13.693 4.631 1.00 25.14 N ATOM 203 CA GLY A 12 1.897 -14.711 4.264 1.00 42.54 C ATOM 204 C GLY A 12 2.476 -16.110 4.325 1.00 61.12 C ATOM 205 O GLY A 12 2.269 -16.915 3.417 1.00 54.11 O ATOM 0 H GLY A 12 3.178 -13.102 3.861 1.00 25.14 H new ATOM 0 HA2 GLY A 12 1.037 -14.648 4.931 1.00 42.54 H new ATOM 0 HA3 GLY A 12 1.533 -14.515 3.255 1.00 42.54 H new