USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.05! C(o=-2.1!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.457 3.018 4.805 1.00 0.00 N ATOM 42 CA PRO A 3 27.903 1.735 4.352 1.00 0.00 C ATOM 43 C PRO A 3 26.452 1.858 3.886 1.00 0.00 C ATOM 44 O PRO A 3 25.563 2.179 4.677 1.00 0.00 O ATOM 45 CB PRO A 3 27.984 0.834 5.593 1.00 0.00 C ATOM 46 CG PRO A 3 28.247 1.750 6.740 1.00 0.00 C ATOM 47 CD PRO A 3 28.987 2.925 6.174 1.00 0.00 C ATOM 0 HA PRO A 3 28.452 1.347 3.494 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.055 0.282 5.738 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.780 0.097 5.490 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.315 2.066 7.208 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.837 1.252 7.509 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.797 3.835 6.744 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.065 2.765 6.180 1.00 0.00 H new ATOM 55 N PRO A 4 26.191 1.606 2.587 1.00 0.00 N ATOM 56 CA PRO A 4 24.846 1.692 2.021 1.00 0.00 C ATOM 57 C PRO A 4 24.018 0.432 2.280 1.00 0.00 C ATOM 58 O PRO A 4 24.517 -0.688 2.153 1.00 0.00 O ATOM 59 CB PRO A 4 25.121 1.869 0.531 1.00 0.00 C ATOM 60 CG PRO A 4 26.410 1.155 0.297 1.00 0.00 C ATOM 61 CD PRO A 4 27.207 1.268 1.573 1.00 0.00 C ATOM 0 HA PRO A 4 24.259 2.497 2.462 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.318 1.446 -0.073 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.198 2.923 0.265 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.233 0.110 0.043 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.952 1.599 -0.538 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.717 0.334 1.812 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.973 2.040 1.500 1.00 0.00 H new ATOM 69 N SER A 5 22.751 0.631 2.653 1.00 0.00 N ATOM 70 CA SER A 5 21.833 -0.477 2.942 1.00 0.00 C ATOM 71 C SER A 5 21.739 -1.463 1.772 1.00 0.00 C ATOM 72 O SER A 5 21.874 -2.674 1.967 1.00 0.00 O ATOM 73 CB SER A 5 20.438 0.059 3.281 1.00 0.00 C ATOM 74 OG SER A 5 20.446 0.784 4.499 1.00 0.00 O ATOM 0 H SER A 5 22.334 1.555 2.763 1.00 0.00 H new ATOM 0 HA SER A 5 22.235 -1.014 3.801 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.088 0.703 2.474 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.735 -0.771 3.354 1.00 0.00 H new ATOM 0 HG SER A 5 19.543 1.115 4.689 1.00 0.00 H new ATOM 80 N ASP A 6 21.504 -0.940 0.563 1.00 0.00 N ATOM 81 CA ASP A 6 21.328 -1.776 -0.630 1.00 0.00 C ATOM 82 C ASP A 6 22.424 -2.841 -0.736 1.00 0.00 C ATOM 83 O ASP A 6 23.543 -2.642 -0.264 1.00 0.00 O ATOM 84 CB ASP A 6 21.327 -0.909 -1.898 1.00 0.00 C ATOM 85 CG ASP A 6 20.071 -0.066 -2.035 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.124 -0.279 -1.250 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.035 0.805 -2.929 1.00 0.00 O1- ATOM 0 H ASP A 6 21.431 0.062 0.385 1.00 0.00 H new ATOM 0 HA ASP A 6 20.367 -2.281 -0.536 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.199 -0.254 -1.886 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.424 -1.552 -2.772 1.00 0.00 H new ATOM 105 N ALA A 8 23.801 -4.292 -3.585 1.00 0.00 N ATOM 106 CA ALA A 8 24.768 -4.095 -4.665 1.00 0.00 C ATOM 107 C ALA A 8 25.909 -3.165 -4.248 1.00 0.00 C ATOM 108 O ALA A 8 27.080 -3.551 -4.299 1.00 0.00 O ATOM 109 CB ALA A 8 24.073 -3.554 -5.909 1.00 0.00 C ATOM 0 HA ALA A 8 25.204 -5.068 -4.894 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.806 -3.413 -6.703 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.313 -4.263 -6.238 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.602 -2.599 -5.676 1.00 0.00 H new ATOM 115 N ALA A 9 25.566 -1.940 -3.839 1.00 0.00 N ATOM 116 CA ALA A 9 26.576 -0.934 -3.508 1.00 0.00 C ATOM 117 C ALA A 9 27.378 -1.323 -2.264 1.00 0.00 C ATOM 118 O ALA A 9 28.555 -0.978 -2.158 1.00 0.00 O ATOM 119 CB ALA A 9 25.935 0.435 -3.328 1.00 0.00 C ATOM 0 H ALA A 9 24.602 -1.624 -3.730 1.00 0.00 H new ATOM 0 HA ALA A 9 27.273 -0.884 -4.345 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.704 1.167 -3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.437 0.728 -4.252 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.204 0.391 -2.520 1.00 0.00 H new ATOM 125 N TYR A 10 26.747 -2.046 -1.329 1.00 0.00 N ATOM 126 CA TYR A 10 27.430 -2.460 -0.101 1.00 0.00 C ATOM 127 C TYR A 10 28.659 -3.319 -0.423 1.00 0.00 C ATOM 128 O TYR A 10 29.660 -3.272 0.293 1.00 0.00 O ATOM 129 CB TYR A 10 26.480 -3.227 0.827 1.00 0.00 C ATOM 130 CG TYR A 10 27.061 -3.507 2.194 1.00 0.00 C ATOM 131 CD1 TYR A 10 26.975 -2.565 3.214 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.699 -4.711 2.468 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.507 -2.815 4.463 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.233 -4.968 3.717 1.00 0.00 C ATOM 135 CZ TYR A 10 28.136 -4.018 4.710 1.00 0.00 C ATOM 136 OH TYR A 10 28.668 -4.270 5.953 1.00 0.00 O ATOM 0 H TYR A 10 25.777 -2.352 -1.399 1.00 0.00 H new ATOM 0 HA TYR A 10 27.760 -1.557 0.413 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.559 -2.655 0.943 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.211 -4.172 0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.484 -1.622 3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.779 -5.458 1.692 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.431 -2.072 5.243 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.724 -5.910 3.913 1.00 0.00 H new ATOM 0 HH TYR A 10 29.074 -5.162 5.960 1.00 0.00 H new ATOM 146 N ALA A 11 28.577 -4.094 -1.512 1.00 0.00 N ATOM 147 CA ALA A 11 29.685 -4.949 -1.936 1.00 0.00 C ATOM 148 C ALA A 11 30.870 -4.108 -2.401 1.00 0.00 C ATOM 149 O ALA A 11 31.990 -4.282 -1.916 1.00 0.00 O ATOM 150 CB ALA A 11 29.235 -5.895 -3.041 1.00 0.00 C ATOM 0 H ALA A 11 27.754 -4.144 -2.113 1.00 0.00 H new ATOM 0 HA ALA A 11 30.005 -5.544 -1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.072 -6.524 -3.345 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.423 -6.523 -2.674 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.887 -5.316 -3.896 1.00 0.00 H new ATOM 156 N GLN A 12 30.614 -3.183 -3.332 1.00 0.00 N ATOM 157 CA GLN A 12 31.661 -2.300 -3.847 1.00 0.00 C ATOM 158 C GLN A 12 32.254 -1.458 -2.719 1.00 0.00 C ATOM 159 O GLN A 12 33.456 -1.190 -2.701 1.00 0.00 O ATOM 160 CB GLN A 12 31.110 -1.394 -4.949 1.00 0.00 C ATOM 161 CG GLN A 12 32.162 -0.950 -5.956 1.00 0.00 C ATOM 162 CD GLN A 12 33.225 -2.001 -6.216 1.00 0.00 C ATOM 163 OE1 GLN A 12 34.308 -1.965 -5.631 1.00 0.00 O ATOM 164 NE2 GLN A 12 32.922 -2.941 -7.101 1.00 0.00 N ATOM 0 H GLN A 12 29.693 -3.028 -3.742 1.00 0.00 H new ATOM 0 HA GLN A 12 32.450 -2.920 -4.272 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.314 -1.920 -5.476 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.661 -0.512 -4.492 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.672 -0.699 -6.896 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.641 -0.041 -5.593 1.00 0.00 H new ATOM 0 HE21 GLN A 12 32.012 -2.933 -7.562 1.00 0.00 H new ATOM 0 HE22 GLN A 12 33.599 -3.672 -7.320 1.00 0.00 H new ATOM 173 N TRP A 13 31.400 -1.065 -1.768 1.00 0.00 N ATOM 174 CA TRP A 13 31.829 -0.278 -0.615 1.00 0.00 C ATOM 175 C TRP A 13 32.949 -1.012 0.126 1.00 0.00 C ATOM 176 O TRP A 13 33.981 -0.422 0.444 1.00 0.00 O ATOM 177 CB TRP A 13 30.639 -0.034 0.319 1.00 0.00 C ATOM 178 CG TRP A 13 30.971 0.741 1.558 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.163 2.089 1.663 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.138 0.207 2.874 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.443 2.422 2.966 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.432 1.285 3.729 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.068 -1.079 3.411 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.655 1.114 5.093 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.290 -1.250 4.764 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.581 -0.158 5.593 1.00 0.00 C ATOM 0 H TRP A 13 30.403 -1.282 -1.778 1.00 0.00 H new ATOM 0 HA TRP A 13 32.208 0.685 -0.956 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.864 0.500 -0.232 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.218 -0.996 0.609 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.104 2.789 0.843 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.629 3.364 3.310 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.844 -1.926 2.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.878 1.955 5.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.238 -2.241 5.190 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.750 -0.323 6.647 1.00 0.00 H new ATOM 197 N LEU A 14 32.740 -2.312 0.370 1.00 0.00 N ATOM 198 CA LEU A 14 33.735 -3.146 1.047 1.00 0.00 C ATOM 199 C LEU A 14 35.024 -3.213 0.228 1.00 0.00 C ATOM 200 O LEU A 14 36.124 -3.119 0.774 1.00 0.00 O ATOM 201 CB LEU A 14 33.198 -4.569 1.250 1.00 0.00 C ATOM 202 CG LEU A 14 32.035 -4.714 2.235 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.445 -6.113 2.151 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.493 -4.416 3.656 1.00 0.00 C ATOM 0 H LEU A 14 31.888 -2.808 0.107 1.00 0.00 H new ATOM 0 HA LEU A 14 33.944 -2.696 2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.879 -4.957 0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.018 -5.200 1.592 1.00 0.00 H new ATOM 0 HG LEU A 14 31.264 -3.992 1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.619 -6.202 2.857 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.080 -6.294 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.213 -6.847 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.651 -4.525 4.340 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.282 -5.113 3.938 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.874 -3.396 3.709 1.00 0.00 H new ATOM 216 N ALA A 15 34.869 -3.381 -1.090 1.00 0.00 N ATOM 217 CA ALA A 15 36.006 -3.469 -2.008 1.00 0.00 C ATOM 218 C ALA A 15 36.874 -2.208 -1.968 1.00 0.00 C ATOM 219 O ALA A 15 38.084 -2.278 -2.193 1.00 0.00 O ATOM 220 CB ALA A 15 35.514 -3.725 -3.427 1.00 0.00 C ATOM 0 H ALA A 15 33.960 -3.459 -1.546 1.00 0.00 H new ATOM 0 HA ALA A 15 36.627 -4.304 -1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.367 -3.789 -4.102 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.958 -4.662 -3.456 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.864 -2.908 -3.740 1.00 0.00 H new ATOM 226 N ASP A 16 36.255 -1.057 -1.684 1.00 0.00 N ATOM 227 CA ASP A 16 36.980 0.213 -1.620 1.00 0.00 C ATOM 228 C ASP A 16 37.496 0.512 -0.204 1.00 0.00 C ATOM 229 O ASP A 16 37.845 1.653 0.104 1.00 0.00 O ATOM 230 CB ASP A 16 36.077 1.355 -2.100 1.00 0.00 C ATOM 231 CG ASP A 16 36.765 2.250 -3.113 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.515 3.157 -2.691 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.554 2.046 -4.327 1.00 0.00 O1- ATOM 0 H ASP A 16 35.256 -0.980 -1.495 1.00 0.00 H new ATOM 0 HA ASP A 16 37.848 0.130 -2.275 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.173 0.938 -2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.766 1.953 -1.243 1.00 0.00 H new