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= -0.432 X(o=-0.43,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.336 2.693 4.862 1.00 0.00 N ATOM 42 CA PRO A 3 27.761 1.463 4.305 1.00 0.00 C ATOM 43 C PRO A 3 26.350 1.681 3.753 1.00 0.00 C ATOM 44 O PRO A 3 25.435 2.037 4.500 1.00 0.00 O ATOM 45 CB PRO A 3 27.707 0.507 5.497 1.00 0.00 C ATOM 46 CG PRO A 3 28.708 1.015 6.478 1.00 0.00 C ATOM 47 CD PRO A 3 28.898 2.486 6.210 1.00 0.00 C ATOM 0 HA PRO A 3 28.353 1.091 3.469 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.709 0.485 5.934 1.00 0.00 H new ATOM 0 HB3 PRO A 3 27.943 -0.512 5.191 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.361 0.853 7.499 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.652 0.481 6.374 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.382 3.094 6.953 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.952 2.763 6.247 1.00 0.00 H new ATOM 55 N PRO A 4 26.153 1.476 2.435 1.00 0.00 N ATOM 56 CA PRO A 4 24.846 1.657 1.797 1.00 0.00 C ATOM 57 C PRO A 4 23.914 0.465 2.016 1.00 0.00 C ATOM 58 O PRO A 4 24.365 -0.676 2.131 1.00 0.00 O ATOM 59 CB PRO A 4 25.203 1.797 0.319 1.00 0.00 C ATOM 60 CG PRO A 4 26.457 1.007 0.156 1.00 0.00 C ATOM 61 CD PRO A 4 27.205 1.120 1.461 1.00 0.00 C ATOM 0 HA PRO A 4 24.304 2.510 2.206 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.407 1.413 -0.319 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.354 2.841 0.045 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.233 -0.035 -0.074 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.055 1.394 -0.669 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.695 0.183 1.725 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.982 1.883 1.413 1.00 0.00 H new ATOM 69 N SER A 5 22.611 0.745 2.073 1.00 0.00 N ATOM 70 CA SER A 5 21.599 -0.298 2.260 1.00 0.00 C ATOM 71 C SER A 5 21.598 -1.296 1.100 1.00 0.00 C ATOM 72 O SER A 5 21.763 -2.500 1.309 1.00 0.00 O ATOM 73 CB SER A 5 20.208 0.327 2.406 1.00 0.00 C ATOM 74 OG SER A 5 20.106 1.080 3.604 1.00 0.00 O ATOM 0 H SER A 5 22.230 1.688 1.992 1.00 0.00 H new ATOM 0 HA SER A 5 21.851 -0.838 3.173 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.004 0.971 1.550 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.452 -0.458 2.401 1.00 0.00 H new ATOM 0 HG SER A 5 19.209 1.469 3.671 1.00 0.00 H new ATOM 80 N ASP A 6 21.404 -0.788 -0.120 1.00 0.00 N ATOM 81 CA ASP A 6 21.381 -1.632 -1.315 1.00 0.00 C ATOM 82 C ASP A 6 22.504 -2.668 -1.285 1.00 0.00 C ATOM 83 O ASP A 6 23.644 -2.353 -0.941 1.00 0.00 O ATOM 84 CB ASP A 6 21.495 -0.771 -2.576 1.00 0.00 C ATOM 85 CG ASP A 6 21.366 -1.590 -3.847 1.00 0.00 C ATOM 86 OD1 ASP A 6 21.196 -2.824 -3.743 1.00 0.00 O ATOM 87 OD2 ASP A 6 21.435 -0.997 -4.943 1.00 0.00 O1- ATOM 0 H ASP A 6 21.261 0.205 -0.305 1.00 0.00 H new ATOM 0 HA ASP A 6 20.430 -2.164 -1.330 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.721 -0.004 -2.561 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.455 -0.255 -2.575 1.00 0.00 H new ATOM 105 N ALA A 8 23.982 -4.261 -3.795 1.00 0.00 N ATOM 106 CA ALA A 8 25.003 -4.039 -4.823 1.00 0.00 C ATOM 107 C ALA A 8 26.119 -3.131 -4.307 1.00 0.00 C ATOM 108 O ALA A 8 27.295 -3.502 -4.336 1.00 0.00 O ATOM 109 CB ALA A 8 24.375 -3.452 -6.079 1.00 0.00 C ATOM 0 HA ALA A 8 25.445 -5.004 -5.072 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.147 -3.293 -6.832 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.626 -4.142 -6.467 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.902 -2.500 -5.838 1.00 0.00 H new ATOM 115 N ALA A 9 25.741 -1.944 -3.826 1.00 0.00 N ATOM 116 CA ALA A 9 26.717 -0.930 -3.435 1.00 0.00 C ATOM 117 C ALA A 9 27.487 -1.356 -2.184 1.00 0.00 C ATOM 118 O ALA A 9 28.642 -0.975 -2.005 1.00 0.00 O ATOM 119 CB ALA A 9 26.033 0.409 -3.207 1.00 0.00 C ATOM 0 H ALA A 9 24.768 -1.664 -3.699 1.00 0.00 H new ATOM 0 HA ALA A 9 27.433 -0.823 -4.250 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.776 1.152 -2.916 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.541 0.728 -4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.291 0.308 -2.415 1.00 0.00 H new ATOM 125 N TYR A 10 26.842 -2.152 -1.325 1.00 0.00 N ATOM 126 CA TYR A 10 27.467 -2.625 -0.089 1.00 0.00 C ATOM 127 C TYR A 10 28.721 -3.455 -0.389 1.00 0.00 C ATOM 128 O TYR A 10 29.681 -3.439 0.384 1.00 0.00 O ATOM 129 CB TYR A 10 26.465 -3.451 0.731 1.00 0.00 C ATOM 130 CG TYR A 10 27.015 -3.965 2.044 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.157 -3.121 3.137 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.395 -5.293 2.188 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.661 -3.586 4.336 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.899 -5.766 3.384 1.00 0.00 C ATOM 135 CZ TYR A 10 28.029 -4.909 4.456 1.00 0.00 C ATOM 136 OH TYR A 10 28.531 -5.376 5.648 1.00 0.00 O ATOM 0 H TYR A 10 25.887 -2.482 -1.465 1.00 0.00 H new ATOM 0 HA TYR A 10 27.768 -1.755 0.494 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.586 -2.839 0.932 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.133 -4.299 0.132 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.869 -2.084 3.048 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.295 -5.968 1.351 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.766 -2.916 5.176 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.190 -6.802 3.479 1.00 0.00 H new ATOM 0 HH TYR A 10 28.740 -6.330 5.564 1.00 0.00 H new ATOM 146 N ALA A 11 28.709 -4.170 -1.519 1.00 0.00 N ATOM 147 CA ALA A 11 29.832 -5.017 -1.912 1.00 0.00 C ATOM 148 C ALA A 11 31.023 -4.170 -2.354 1.00 0.00 C ATOM 149 O ALA A 11 32.133 -4.339 -1.846 1.00 0.00 O ATOM 150 CB ALA A 11 29.415 -5.975 -3.020 1.00 0.00 C ATOM 0 H ALA A 11 27.930 -4.176 -2.177 1.00 0.00 H new ATOM 0 HA ALA A 11 30.137 -5.603 -1.045 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.264 -6.598 -3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.601 -6.608 -2.667 1.00 0.00 H new ATOM 0 HB3 ALA A 11 29.081 -5.405 -3.887 1.00 0.00 H new ATOM 156 N GLN A 12 30.782 -3.246 -3.291 1.00 0.00 N ATOM 157 CA GLN A 12 31.839 -2.359 -3.782 1.00 0.00 C ATOM 158 C GLN A 12 32.386 -1.505 -2.638 1.00 0.00 C ATOM 159 O GLN A 12 33.582 -1.221 -2.584 1.00 0.00 O ATOM 160 CB GLN A 12 31.314 -1.460 -4.906 1.00 0.00 C ATOM 161 CG GLN A 12 32.384 -1.040 -5.904 1.00 0.00 C ATOM 162 CD GLN A 12 33.369 -0.038 -5.326 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.994 1.074 -4.954 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.638 -0.427 -5.244 1.00 0.00 N ATOM 0 H GLN A 12 29.870 -3.094 -3.721 1.00 0.00 H new ATOM 0 HA GLN A 12 32.645 -2.975 -4.181 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.520 -1.984 -5.437 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.869 -0.567 -4.467 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.927 -1.923 -6.241 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.905 -0.606 -6.782 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.908 -1.357 -5.563 1.00 0.00 H new ATOM 0 HE22 GLN A 12 35.341 0.205 -4.862 1.00 0.00 H new ATOM 173 N TRP A 13 31.497 -1.118 -1.715 1.00 0.00 N ATOM 174 CA TRP A 13 31.882 -0.320 -0.556 1.00 0.00 C ATOM 175 C TRP A 13 33.000 -1.024 0.214 1.00 0.00 C ATOM 176 O TRP A 13 33.996 -0.401 0.581 1.00 0.00 O ATOM 177 CB TRP A 13 30.662 -0.089 0.345 1.00 0.00 C ATOM 178 CG TRP A 13 30.942 0.727 1.569 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.001 2.088 1.661 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.192 0.226 2.883 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.275 2.460 2.954 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.397 1.334 3.725 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.263 -1.057 3.427 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.667 1.196 5.084 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.533 -1.196 4.773 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.732 -0.074 5.590 1.00 0.00 C ATOM 0 H TRP A 13 30.504 -1.348 -1.753 1.00 0.00 H new ATOM 0 HA TRP A 13 32.253 0.649 -0.891 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.885 0.406 -0.237 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.264 -1.056 0.651 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.854 2.771 0.838 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.372 3.419 3.287 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.109 -1.926 2.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.819 2.059 5.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.592 -2.185 5.204 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.941 -0.215 6.640 1.00 0.00 H new ATOM 197 N LEU A 14 32.838 -2.337 0.423 1.00 0.00 N ATOM 198 CA LEU A 14 33.843 -3.143 1.118 1.00 0.00 C ATOM 199 C LEU A 14 35.147 -3.171 0.321 1.00 0.00 C ATOM 200 O LEU A 14 36.232 -3.019 0.882 1.00 0.00 O ATOM 201 CB LEU A 14 33.345 -4.581 1.309 1.00 0.00 C ATOM 202 CG LEU A 14 32.177 -4.759 2.283 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.631 -6.175 2.192 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.616 -4.455 3.709 1.00 0.00 C ATOM 0 H LEU A 14 32.018 -2.862 0.119 1.00 0.00 H new ATOM 0 HA LEU A 14 34.020 -2.690 2.093 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.046 -4.974 0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.179 -5.191 1.656 1.00 0.00 H new ATOM 0 HG LEU A 14 31.389 -4.058 2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.801 -6.290 2.889 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.282 -6.366 1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.418 -6.885 2.445 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.772 -4.587 4.386 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.420 -5.134 3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.971 -3.426 3.769 1.00 0.00 H new ATOM 216 N ALA A 15 35.020 -3.372 -0.995 1.00 0.00 N ATOM 217 CA ALA A 15 36.172 -3.428 -1.895 1.00 0.00 C ATOM 218 C ALA A 15 36.997 -2.138 -1.852 1.00 0.00 C ATOM 219 O ALA A 15 38.210 -2.166 -2.060 1.00 0.00 O ATOM 220 CB ALA A 15 35.708 -3.709 -3.319 1.00 0.00 C ATOM 0 H ALA A 15 34.122 -3.499 -1.461 1.00 0.00 H new ATOM 0 HA ALA A 15 36.817 -4.239 -1.556 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.572 -3.749 -3.982 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.183 -4.664 -3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 15 35.036 -2.915 -3.646 1.00 0.00 H new ATOM 226 N ASP A 16 36.332 -1.011 -1.581 1.00 0.00 N ATOM 227 CA ASP A 16 37.007 0.284 -1.513 1.00 0.00 C ATOM 228 C ASP A 16 37.530 0.586 -0.099 1.00 0.00 C ATOM 229 O ASP A 16 37.821 1.740 0.223 1.00 0.00 O ATOM 230 CB ASP A 16 36.051 1.393 -1.965 1.00 0.00 C ATOM 231 CG ASP A 16 36.690 2.338 -2.964 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.298 3.340 -2.530 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.580 2.077 -4.181 1.00 0.00 O1- ATOM 0 H ASP A 16 35.328 -0.971 -1.406 1.00 0.00 H new ATOM 0 HA ASP A 16 37.868 0.244 -2.181 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.163 0.944 -2.411 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.719 1.959 -1.095 1.00 0.00 H new