USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.0769 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 0.575 -1.838 -2.059 1.00 55.23 N ATOM 18 CA ALA A 2 -0.137 -2.504 -3.143 1.00 13.21 C ATOM 19 C ALA A 2 -1.646 -2.439 -2.930 1.00 41.22 C ATOM 20 O ALA A 2 -2.159 -2.898 -1.909 1.00 43.43 O ATOM 21 CB ALA A 2 0.319 -3.950 -3.263 1.00 72.34 C ATOM 0 HA ALA A 2 0.095 -1.983 -4.072 1.00 13.21 H new ATOM 0 HB1 ALA A 2 -0.221 -4.435 -4.076 1.00 72.34 H new ATOM 0 HB2 ALA A 2 1.389 -3.978 -3.470 1.00 72.34 H new ATOM 0 HB3 ALA A 2 0.116 -4.474 -2.329 1.00 72.34 H new ATOM 27 N ARG A 3 -2.351 -1.866 -3.900 1.00 14.32 N ATOM 28 CA ARG A 3 -3.801 -1.739 -3.817 1.00 74.12 C ATOM 29 C ARG A 3 -4.440 -3.062 -3.404 1.00 1.12 C ATOM 30 O ARG A 3 -5.480 -3.082 -2.747 1.00 72.53 O ATOM 31 CB ARG A 3 -4.372 -1.283 -5.161 1.00 73.12 C ATOM 32 CG ARG A 3 -4.522 -2.408 -6.173 1.00 5.33 C ATOM 33 CD ARG A 3 -4.468 -1.884 -7.599 1.00 61.45 C ATOM 34 NE ARG A 3 -5.666 -1.127 -7.950 1.00 52.20 N ATOM 35 CZ ARG A 3 -5.786 -0.416 -9.066 1.00 1.33 C ATOM 36 NH1 ARG A 3 -4.786 -0.366 -9.935 1.00 4.15 N ATOM 37 NH2 ARG A 3 -6.908 0.247 -9.314 1.00 73.03 N ATOM 0 H ARG A 3 -1.942 -1.483 -4.752 1.00 14.32 H new ATOM 0 HA ARG A 3 -4.032 -0.991 -3.059 1.00 74.12 H new ATOM 0 HB2 ARG A 3 -5.346 -0.823 -4.995 1.00 73.12 H new ATOM 0 HB3 ARG A 3 -3.723 -0.514 -5.579 1.00 73.12 H new ATOM 0 HG2 ARG A 3 -3.730 -3.142 -6.023 1.00 5.33 H new ATOM 0 HG3 ARG A 3 -5.469 -2.923 -6.009 1.00 5.33 H new ATOM 0 HD2 ARG A 3 -3.590 -1.249 -7.719 1.00 61.45 H new ATOM 0 HD3 ARG A 3 -4.353 -2.720 -8.288 1.00 61.45 H new ATOM 0 HE ARG A 3 -6.454 -1.145 -7.303 1.00 52.20 H new ATOM 0 HH11 ARG A 3 -3.922 -0.874 -9.748 1.00 4.15 H new ATOM 0 HH12 ARG A 3 -4.881 0.181 -10.791 1.00 4.15 H new ATOM 0 HH21 ARG A 3 -7.679 0.211 -8.648 1.00 73.03 H new ATOM 0 HH22 ARG A 3 -6.999 0.793 -10.171 1.00 73.03 H new ATOM 51 N GLY A 4 -3.809 -4.165 -3.794 1.00 22.43 N ATOM 52 CA GLY A 4 -4.330 -5.477 -3.455 1.00 41.13 C ATOM 53 C GLY A 4 -3.356 -6.292 -2.628 1.00 10.14 C ATOM 54 O GLY A 4 -2.352 -6.783 -3.144 1.00 34.31 O ATOM 0 H GLY A 4 -2.947 -4.174 -4.339 1.00 22.43 H new ATOM 0 HA2 GLY A 4 -5.263 -5.362 -2.903 1.00 41.13 H new ATOM 0 HA3 GLY A 4 -4.566 -6.019 -4.371 1.00 41.13 H new ATOM 58 N TRP A 5 -3.651 -6.434 -1.341 1.00 31.33 N ATOM 59 CA TRP A 5 -2.792 -7.194 -0.439 1.00 73.34 C ATOM 60 C TRP A 5 -3.562 -8.340 0.208 1.00 24.33 C ATOM 61 O TRP A 5 -3.467 -9.489 -0.226 1.00 11.43 O ATOM 62 CB TRP A 5 -2.213 -6.278 0.640 1.00 73.01 C ATOM 63 CG TRP A 5 -0.921 -5.633 0.241 1.00 41.35 C ATOM 64 CD1 TRP A 5 -0.564 -4.328 0.429 1.00 63.13 C ATOM 65 CD2 TRP A 5 0.184 -6.263 -0.416 1.00 44.44 C ATOM 66 NE1 TRP A 5 0.697 -4.109 -0.072 1.00 1.12 N ATOM 67 CE2 TRP A 5 1.178 -5.280 -0.595 1.00 31.13 C ATOM 68 CE3 TRP A 5 0.432 -7.561 -0.869 1.00 64.14 C ATOM 69 CZ2 TRP A 5 2.397 -5.557 -1.207 1.00 60.44 C ATOM 70 CZ3 TRP A 5 1.643 -7.835 -1.478 1.00 13.45 C ATOM 71 CH2 TRP A 5 2.613 -6.837 -1.641 1.00 60.15 C ATOM 0 H TRP A 5 -4.478 -6.033 -0.898 1.00 31.33 H new ATOM 0 HA TRP A 5 -1.974 -7.615 -1.024 1.00 73.34 H new ATOM 0 HB2 TRP A 5 -2.941 -5.502 0.876 1.00 73.01 H new ATOM 0 HB3 TRP A 5 -2.056 -6.856 1.551 1.00 73.01 H new ATOM 0 HD1 TRP A 5 -1.182 -3.579 0.902 1.00 63.13 H new ATOM 0 HE1 TRP A 5 1.194 -3.219 -0.057 1.00 1.12 H new ATOM 0 HE3 TRP A 5 -0.309 -8.337 -0.746 1.00 64.14 H new ATOM 0 HZ2 TRP A 5 3.146 -4.789 -1.335 1.00 60.44 H new ATOM 0 HZ3 TRP A 5 1.844 -8.835 -1.834 1.00 13.45 H new ATOM 0 HH2 TRP A 5 3.550 -7.083 -2.119 1.00 60.15 H new ATOM 82 N LYS A 6 -4.324 -8.022 1.249 1.00 4.12 N ATOM 83 CA LYS A 6 -5.111 -9.025 1.957 1.00 52.45 C ATOM 84 C LYS A 6 -5.499 -10.168 1.025 1.00 60.51 C ATOM 85 O LYS A 6 -5.195 -11.331 1.294 1.00 11.30 O ATOM 86 CB LYS A 6 -6.369 -8.388 2.551 1.00 35.22 C ATOM 87 CG LYS A 6 -6.890 -7.207 1.751 1.00 73.25 C ATOM 88 CD LYS A 6 -6.442 -5.885 2.351 1.00 71.31 C ATOM 89 CE LYS A 6 -6.172 -4.847 1.273 1.00 12.41 C ATOM 90 NZ LYS A 6 -7.019 -3.634 1.447 1.00 75.35 N ATOM 0 H LYS A 6 -4.413 -7.077 1.621 1.00 4.12 H new ATOM 0 HA LYS A 6 -4.499 -9.429 2.764 1.00 52.45 H new ATOM 0 HB2 LYS A 6 -7.151 -9.144 2.618 1.00 35.22 H new ATOM 0 HB3 LYS A 6 -6.154 -8.060 3.568 1.00 35.22 H new ATOM 0 HG2 LYS A 6 -6.536 -7.279 0.722 1.00 73.25 H new ATOM 0 HG3 LYS A 6 -7.979 -7.242 1.717 1.00 73.25 H new ATOM 0 HD2 LYS A 6 -7.209 -5.514 3.031 1.00 71.31 H new ATOM 0 HD3 LYS A 6 -5.540 -6.040 2.943 1.00 71.31 H new ATOM 0 HE2 LYS A 6 -5.120 -4.562 1.298 1.00 12.41 H new ATOM 0 HE3 LYS A 6 -6.360 -5.284 0.292 1.00 12.41 H new ATOM 0 HZ1 LYS A 6 -6.805 -2.950 0.693 1.00 75.35 H new ATOM 0 HZ2 LYS A 6 -8.023 -3.902 1.398 1.00 75.35 H new ATOM 0 HZ3 LYS A 6 -6.821 -3.202 2.372 1.00 75.35 H new ATOM 104 N ARG A 7 -6.170 -9.831 -0.071 1.00 71.15 N ATOM 105 CA ARG A 7 -6.599 -10.830 -1.043 1.00 23.33 C ATOM 106 C ARG A 7 -5.441 -11.239 -1.949 1.00 30.43 C ATOM 107 O ARG A 7 -4.876 -12.324 -1.802 1.00 13.42 O ATOM 108 CB ARG A 7 -7.754 -10.289 -1.887 1.00 32.33 C ATOM 109 CG ARG A 7 -9.114 -10.435 -1.223 1.00 23.41 C ATOM 110 CD ARG A 7 -9.514 -11.896 -1.089 1.00 72.31 C ATOM 111 NE ARG A 7 -10.907 -12.119 -1.467 1.00 52.21 N ATOM 112 CZ ARG A 7 -11.940 -11.719 -0.734 1.00 74.40 C ATOM 113 NH1 ARG A 7 -11.738 -11.080 0.410 1.00 73.12 N ATOM 114 NH2 ARG A 7 -13.179 -11.959 -1.145 1.00 52.11 N ATOM 0 H ARG A 7 -6.429 -8.873 -0.309 1.00 71.15 H new ATOM 0 HA ARG A 7 -6.939 -11.710 -0.496 1.00 23.33 H new ATOM 0 HB2 ARG A 7 -7.574 -9.235 -2.100 1.00 32.33 H new ATOM 0 HB3 ARG A 7 -7.769 -10.810 -2.844 1.00 32.33 H new ATOM 0 HG2 ARG A 7 -9.090 -9.971 -0.237 1.00 23.41 H new ATOM 0 HG3 ARG A 7 -9.865 -9.903 -1.808 1.00 23.41 H new ATOM 0 HD2 ARG A 7 -8.866 -12.508 -1.716 1.00 72.31 H new ATOM 0 HD3 ARG A 7 -9.361 -12.221 -0.060 1.00 72.31 H new ATOM 0 HE ARG A 7 -11.097 -12.609 -2.341 1.00 52.21 H new ATOM 0 HH11 ARG A 7 -10.787 -10.894 0.729 1.00 73.12 H new ATOM 0 HH12 ARG A 7 -12.533 -10.774 0.971 1.00 73.12 H new ATOM 0 HH21 ARG A 7 -13.338 -12.451 -2.024 1.00 52.11 H new ATOM 0 HH22 ARG A 7 -13.972 -11.652 -0.582 1.00 52.11 H new ATOM 128 N LYS A 8 -5.093 -10.365 -2.886 1.00 43.24 N ATOM 129 CA LYS A 8 -4.002 -10.633 -3.817 1.00 34.15 C ATOM 130 C LYS A 8 -2.650 -10.477 -3.129 1.00 22.32 C ATOM 131 O LYS A 8 -2.279 -9.380 -2.709 1.00 61.34 O ATOM 132 CB LYS A 8 -4.087 -9.690 -5.019 1.00 23.21 C ATOM 133 CG LYS A 8 -4.394 -10.399 -6.327 1.00 0.51 C ATOM 134 CD LYS A 8 -5.850 -10.228 -6.725 1.00 14.50 C ATOM 135 CE LYS A 8 -6.696 -11.405 -6.264 1.00 11.41 C ATOM 136 NZ LYS A 8 -7.584 -11.909 -7.348 1.00 45.44 N ATOM 0 H LYS A 8 -5.551 -9.464 -3.022 1.00 43.24 H new ATOM 0 HA LYS A 8 -4.097 -11.662 -4.163 1.00 34.15 H new ATOM 0 HB2 LYS A 8 -4.858 -8.943 -4.830 1.00 23.21 H new ATOM 0 HB3 LYS A 8 -3.142 -9.155 -5.118 1.00 23.21 H new ATOM 0 HG2 LYS A 8 -3.752 -10.005 -7.115 1.00 0.51 H new ATOM 0 HG3 LYS A 8 -4.165 -11.460 -6.229 1.00 0.51 H new ATOM 0 HD2 LYS A 8 -6.241 -9.307 -6.293 1.00 14.50 H new ATOM 0 HD3 LYS A 8 -5.923 -10.128 -7.808 1.00 14.50 H new ATOM 0 HE2 LYS A 8 -6.044 -12.210 -5.925 1.00 11.41 H new ATOM 0 HE3 LYS A 8 -7.302 -11.104 -5.409 1.00 11.41 H new ATOM 0 HZ1 LYS A 8 -8.144 -12.711 -6.994 1.00 45.44 H new ATOM 0 HZ2 LYS A 8 -8.224 -11.149 -7.654 1.00 45.44 H new ATOM 0 HZ3 LYS A 8 -7.005 -12.220 -8.154 1.00 45.44 H new ATOM 150 N CYS A 9 -1.917 -11.580 -3.018 1.00 13.20 N ATOM 151 CA CYS A 9 -0.605 -11.565 -2.382 1.00 21.04 C ATOM 152 C CYS A 9 0.486 -11.951 -3.375 1.00 74.44 C ATOM 153 O CYS A 9 1.024 -13.058 -3.344 1.00 64.14 O ATOM 154 CB CYS A 9 -0.584 -12.519 -1.186 1.00 42.04 C ATOM 155 SG CYS A 9 -1.228 -14.169 -1.548 1.00 34.24 S ATOM 0 H CYS A 9 -2.209 -12.495 -3.360 1.00 13.20 H new ATOM 0 HA CYS A 9 -0.410 -10.551 -2.033 1.00 21.04 H new ATOM 0 HB2 CYS A 9 0.441 -12.611 -0.826 1.00 42.04 H new ATOM 0 HB3 CYS A 9 -1.168 -12.082 -0.376 1.00 42.04 H new ATOM 0 HG CYS A 9 -1.167 -14.903 -0.477 1.00 34.24 H new ATOM 161 N PRO A 10 0.819 -11.019 -4.281 1.00 31.44 N ATOM 162 CA PRO A 10 1.847 -11.240 -5.302 1.00 1.31 C ATOM 163 C PRO A 10 3.250 -11.305 -4.708 1.00 11.23 C ATOM 164 O PRO A 10 4.069 -12.131 -5.112 1.00 40.15 O ATOM 165 CB PRO A 10 1.709 -10.018 -6.214 1.00 33.12 C ATOM 166 CG PRO A 10 1.118 -8.962 -5.345 1.00 55.02 C ATOM 167 CD PRO A 10 0.218 -9.678 -4.376 1.00 61.42 C ATOM 0 HA PRO A 10 1.712 -12.191 -5.817 1.00 1.31 H new ATOM 0 HB2 PRO A 10 2.676 -9.709 -6.611 1.00 33.12 H new ATOM 0 HB3 PRO A 10 1.067 -10.232 -7.069 1.00 33.12 H new ATOM 0 HG2 PRO A 10 1.896 -8.409 -4.819 1.00 55.02 H new ATOM 0 HG3 PRO A 10 0.557 -8.238 -5.937 1.00 55.02 H new ATOM 0 HD2 PRO A 10 0.193 -9.179 -3.407 1.00 61.42 H new ATOM 0 HD3 PRO A 10 -0.809 -9.722 -4.739 1.00 61.42 H new ATOM 175 N LEU A 11 3.521 -10.430 -3.746 1.00 10.32 N ATOM 176 CA LEU A 11 4.826 -10.388 -3.095 1.00 32.13 C ATOM 177 C LEU A 11 4.695 -10.640 -1.596 1.00 71.41 C ATOM 178 O LEU A 11 4.968 -11.740 -1.115 1.00 24.21 O ATOM 179 CB LEU A 11 5.497 -9.035 -3.339 1.00 33.20 C ATOM 180 CG LEU A 11 4.704 -8.035 -4.181 1.00 73.11 C ATOM 181 CD1 LEU A 11 5.264 -6.632 -4.011 1.00 42.43 C ATOM 182 CD2 LEU A 11 4.718 -8.443 -5.647 1.00 75.21 C ATOM 0 H LEU A 11 2.855 -9.740 -3.399 1.00 10.32 H new ATOM 0 HA LEU A 11 5.444 -11.176 -3.525 1.00 32.13 H new ATOM 0 HB2 LEU A 11 5.710 -8.578 -2.373 1.00 33.20 H new ATOM 0 HB3 LEU A 11 6.456 -9.210 -3.827 1.00 33.20 H new ATOM 0 HG LEU A 11 3.671 -8.036 -3.834 1.00 73.11 H new ATOM 0 HD11 LEU A 11 4.687 -5.934 -4.618 1.00 42.43 H new ATOM 0 HD12 LEU A 11 5.201 -6.340 -2.963 1.00 42.43 H new ATOM 0 HD13 LEU A 11 6.306 -6.615 -4.330 1.00 42.43 H new ATOM 0 HD21 LEU A 11 4.149 -7.720 -6.231 1.00 75.21 H new ATOM 0 HD22 LEU A 11 5.746 -8.471 -6.007 1.00 75.21 H new ATOM 0 HD23 LEU A 11 4.269 -9.430 -5.754 1.00 75.21 H new ATOM 194 N PHE A 12 4.273 -9.615 -0.863 1.00 70.34 N ATOM 195 CA PHE A 12 4.104 -9.726 0.581 1.00 62.01 C ATOM 196 C PHE A 12 2.672 -9.392 0.988 1.00 21.43 C ATOM 197 O PHE A 12 2.351 -8.242 1.284 1.00 22.34 O ATOM 198 CB PHE A 12 5.082 -8.796 1.303 1.00 74.03 C ATOM 199 CG PHE A 12 5.717 -7.777 0.400 1.00 21.33 C ATOM 200 CD1 PHE A 12 5.090 -6.568 0.149 1.00 53.05 C ATOM 201 CD2 PHE A 12 6.942 -8.029 -0.197 1.00 31.44 C ATOM 202 CE1 PHE A 12 5.672 -5.628 -0.681 1.00 71.11 C ATOM 203 CE2 PHE A 12 7.529 -7.093 -1.027 1.00 21.33 C ATOM 204 CZ PHE A 12 6.893 -5.892 -1.270 1.00 51.22 C ATOM 0 H PHE A 12 4.042 -8.698 -1.245 1.00 70.34 H new ATOM 0 HA PHE A 12 4.314 -10.756 0.868 1.00 62.01 H new ATOM 0 HB2 PHE A 12 4.555 -8.280 2.106 1.00 74.03 H new ATOM 0 HB3 PHE A 12 5.865 -9.395 1.769 1.00 74.03 H new ATOM 0 HD1 PHE A 12 4.135 -6.357 0.607 1.00 53.05 H new ATOM 0 HD2 PHE A 12 7.443 -8.967 -0.011 1.00 31.44 H new ATOM 0 HE1 PHE A 12 5.173 -4.689 -0.868 1.00 71.11 H new ATOM 0 HE2 PHE A 12 8.485 -7.301 -1.485 1.00 21.33 H new ATOM 0 HZ PHE A 12 7.350 -5.160 -1.920 1.00 51.22 H new ATOM 214 N GLY A 13 1.814 -10.408 1.000 1.00 24.41 N ATOM 215 CA GLY A 13 0.427 -10.203 1.371 1.00 35.45 C ATOM 216 C GLY A 13 0.220 -10.218 2.873 1.00 10.01 C ATOM 217 O GLY A 13 -0.837 -9.823 3.366 1.00 20.52 O ATOM 0 H GLY A 13 2.056 -11.369 0.759 1.00 24.41 H new ATOM 0 HA2 GLY A 13 0.084 -9.249 0.970 1.00 35.45 H new ATOM 0 HA3 GLY A 13 -0.186 -10.980 0.915 1.00 35.45 H new ATOM 221 N LYS A 14 1.231 -10.676 3.603 1.00 2.34 N ATOM 222 CA LYS A 14 1.157 -10.741 5.058 1.00 31.31 C ATOM 223 C LYS A 14 1.309 -9.354 5.674 1.00 64.12 C ATOM 224 O LYS A 14 0.478 -8.924 6.471 1.00 15.53 O ATOM 225 CB LYS A 14 2.240 -11.675 5.603 1.00 4.40 C ATOM 226 CG LYS A 14 2.375 -12.971 4.823 1.00 44.23 C ATOM 227 CD LYS A 14 3.694 -13.034 4.071 1.00 63.21 C ATOM 228 CE LYS A 14 4.871 -13.191 5.022 1.00 40.30 C ATOM 229 NZ LYS A 14 5.480 -14.547 4.933 1.00 54.11 N ATOM 0 H LYS A 14 2.112 -11.008 3.211 1.00 2.34 H new ATOM 0 HA LYS A 14 0.177 -11.133 5.330 1.00 31.31 H new ATOM 0 HB2 LYS A 14 3.197 -11.153 5.592 1.00 4.40 H new ATOM 0 HB3 LYS A 14 2.016 -11.909 6.644 1.00 4.40 H new ATOM 0 HG2 LYS A 14 2.304 -13.817 5.506 1.00 44.23 H new ATOM 0 HG3 LYS A 14 1.548 -13.060 4.118 1.00 44.23 H new ATOM 0 HD2 LYS A 14 3.676 -13.870 3.372 1.00 63.21 H new ATOM 0 HD3 LYS A 14 3.821 -12.127 3.480 1.00 63.21 H new ATOM 0 HE2 LYS A 14 5.626 -12.438 4.793 1.00 40.30 H new ATOM 0 HE3 LYS A 14 4.539 -13.009 6.044 1.00 40.30 H new ATOM 0 HZ1 LYS A 14 6.278 -14.613 5.596 1.00 54.11 H new ATOM 0 HZ2 LYS A 14 4.767 -15.264 5.176 1.00 54.11 H new ATOM 0 HZ3 LYS A 14 5.820 -14.712 3.964 1.00 54.11 H new