USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 SER N :NH3+ 175:sc= -0.111 (180deg=-0.231) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -2.67 K(o=-2.7,f=-4!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 31.218 -23.644 51.306 1.00 0.00 N ATOM 2 CA SER A 1 30.342 -24.554 50.546 1.00 0.00 C ATOM 3 C SER A 1 29.384 -25.286 51.489 1.00 0.00 C ATOM 4 O SER A 1 28.609 -26.119 51.018 1.00 0.00 O ATOM 5 CB SER A 1 31.176 -25.564 49.755 1.00 0.00 C ATOM 6 OG SER A 1 31.344 -25.100 48.436 1.00 0.00 O ATOM 0 H1 SER A 1 31.917 -23.219 50.664 1.00 0.00 H new ATOM 0 H2 SER A 1 30.645 -22.893 51.740 1.00 0.00 H new ATOM 0 H3 SER A 1 31.711 -24.178 52.050 1.00 0.00 H new ATOM 0 HA SER A 1 29.756 -23.960 49.845 1.00 0.00 H new ATOM 0 HB2 SER A 1 32.147 -25.702 50.230 1.00 0.00 H new ATOM 0 HB3 SER A 1 30.682 -26.536 49.750 1.00 0.00 H new ATOM 0 HG SER A 1 31.879 -25.745 47.928 1.00 0.00 H new ATOM 14 N VAL A 2 29.228 -24.747 52.701 1.00 0.00 N ATOM 15 CA VAL A 2 28.143 -25.166 53.582 1.00 0.00 C ATOM 16 C VAL A 2 27.959 -26.673 53.466 1.00 0.00 C ATOM 17 O VAL A 2 28.946 -27.389 53.675 1.00 0.00 O ATOM 18 CB VAL A 2 26.895 -24.369 53.227 1.00 0.00 C ATOM 19 CG1 VAL A 2 25.691 -24.930 53.974 1.00 0.00 C ATOM 20 CG2 VAL A 2 27.101 -22.908 53.620 1.00 0.00 C ATOM 0 H VAL A 2 29.836 -24.026 53.089 1.00 0.00 H new ATOM 0 HA VAL A 2 28.369 -24.961 54.628 1.00 0.00 H new ATOM 0 HB VAL A 2 26.715 -24.440 52.154 1.00 0.00 H new ATOM 0 HG11 VAL A 2 24.802 -24.355 53.715 1.00 0.00 H new ATOM 0 HG12 VAL A 2 25.543 -25.973 53.694 1.00 0.00 H new ATOM 0 HG13 VAL A 2 25.866 -24.864 55.048 1.00 0.00 H new ATOM 0 HG21 VAL A 2 26.209 -22.334 53.367 1.00 0.00 H new ATOM 0 HG22 VAL A 2 27.283 -22.842 54.693 1.00 0.00 H new ATOM 0 HG23 VAL A 2 27.958 -22.504 53.081 1.00 0.00 H new ATOM 30 N GLN A 3 26.882 -27.115 52.813 1.00 0.00 N ATOM 31 CA GLN A 3 26.762 -28.505 52.396 1.00 0.00 C ATOM 32 C GLN A 3 25.734 -28.607 51.267 1.00 0.00 C ATOM 33 O GLN A 3 26.072 -29.088 50.183 1.00 0.00 O ATOM 34 CB GLN A 3 26.349 -29.362 53.587 1.00 0.00 C ATOM 35 CG GLN A 3 27.024 -30.729 53.489 1.00 0.00 C ATOM 36 CD GLN A 3 27.337 -31.075 52.038 1.00 0.00 C ATOM 37 OE1 GLN A 3 26.479 -31.602 51.332 1.00 0.00 O ATOM 38 NE2 GLN A 3 28.611 -30.953 51.659 1.00 0.00 N ATOM 0 H GLN A 3 26.085 -26.529 52.564 1.00 0.00 H new ATOM 0 HA GLN A 3 27.722 -28.868 52.028 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.632 -28.871 54.518 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.266 -29.480 53.606 1.00 0.00 H new ATOM 0 HG2 GLN A 3 27.944 -30.728 54.074 1.00 0.00 H new ATOM 0 HG3 GLN A 3 26.374 -31.492 53.918 1.00 0.00 H new ATOM 0 HE21 GLN A 3 29.287 -30.508 52.279 1.00 0.00 H new ATOM 0 HE22 GLN A 3 28.908 -31.305 50.749 1.00 0.00 H new ATOM 47 N ALA A 4 24.717 -27.731 51.357 1.00 0.00 N ATOM 48 CA ALA A 4 23.668 -27.716 50.348 1.00 0.00 C ATOM 49 C ALA A 4 22.965 -29.072 50.333 1.00 0.00 C ATOM 50 O ALA A 4 23.577 -30.050 50.765 1.00 0.00 O ATOM 51 CB ALA A 4 24.270 -27.404 48.981 1.00 0.00 C ATOM 0 H ALA A 4 24.608 -27.044 52.103 1.00 0.00 H new ATOM 0 HA ALA A 4 22.938 -26.942 50.585 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.481 -27.394 48.229 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.755 -26.428 49.011 1.00 0.00 H new ATOM 0 HB3 ALA A 4 25.005 -28.167 48.725 1.00 0.00 H new ATOM 57 N ARG A 5 21.964 -29.201 49.438 1.00 0.00 N ATOM 58 CA ARG A 5 21.183 -30.431 49.426 1.00 0.00 C ATOM 59 C ARG A 5 21.058 -30.927 50.869 1.00 0.00 C ATOM 60 O ARG A 5 21.409 -32.071 51.154 1.00 0.00 O ATOM 61 CB ARG A 5 21.817 -31.491 48.535 1.00 0.00 C ATOM 62 CG ARG A 5 23.316 -31.294 48.371 1.00 0.00 C ATOM 63 CD ARG A 5 24.069 -32.104 49.426 1.00 0.00 C ATOM 64 NE ARG A 5 24.550 -33.372 48.870 1.00 0.00 N ATOM 65 CZ ARG A 5 25.379 -33.433 47.817 1.00 0.00 C ATOM 66 NH1 ARG A 5 25.801 -32.306 47.228 1.00 0.00 N ATOM 67 NH2 ARG A 5 25.784 -34.623 47.351 1.00 0.00 N ATOM 0 H ARG A 5 21.694 -28.499 48.749 1.00 0.00 H new ATOM 0 HA ARG A 5 20.195 -30.231 49.011 1.00 0.00 H new ATOM 0 HB2 ARG A 5 21.628 -32.477 48.958 1.00 0.00 H new ATOM 0 HB3 ARG A 5 21.342 -31.468 47.554 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.625 -31.605 47.373 1.00 0.00 H new ATOM 0 HG3 ARG A 5 23.565 -30.237 48.466 1.00 0.00 H new ATOM 0 HD2 ARG A 5 24.912 -31.524 49.801 1.00 0.00 H new ATOM 0 HD3 ARG A 5 23.414 -32.300 50.275 1.00 0.00 H new ATOM 0 HE ARG A 5 24.242 -34.243 49.301 1.00 0.00 H new ATOM 0 HH11 ARG A 5 25.492 -31.400 47.580 1.00 0.00 H new ATOM 0 HH12 ARG A 5 26.431 -32.354 46.427 1.00 0.00 H new ATOM 0 HH21 ARG A 5 25.462 -35.482 47.797 1.00 0.00 H new ATOM 0 HH22 ARG A 5 26.414 -34.670 46.550 1.00 0.00 H new ATOM 81 N TRP A 6 20.784 -29.993 51.789 1.00 0.00 N ATOM 82 CA TRP A 6 20.936 -30.273 53.208 1.00 0.00 C ATOM 83 C TRP A 6 20.015 -29.382 54.030 1.00 0.00 C ATOM 84 O TRP A 6 18.859 -29.191 53.651 1.00 0.00 O ATOM 85 CB TRP A 6 22.400 -30.036 53.597 1.00 0.00 C ATOM 86 CG TRP A 6 22.756 -28.593 53.803 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.200 -27.521 53.214 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.667 -28.054 54.818 1.00 0.00 C ATOM 89 NE1 TRP A 6 22.476 -26.392 53.971 1.00 0.00 N ATOM 90 CE2 TRP A 6 23.411 -26.666 54.954 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.630 -28.613 55.670 1.00 0.00 C ATOM 92 CZ2 TRP A 6 24.081 -25.880 55.898 1.00 0.00 C ATOM 93 CZ3 TRP A 6 25.304 -27.841 56.618 1.00 0.00 C ATOM 94 CH2 TRP A 6 25.049 -26.466 56.725 1.00 0.00 C ATOM 0 H TRP A 6 20.460 -29.050 51.572 1.00 0.00 H new ATOM 0 HA TRP A 6 20.663 -31.309 53.410 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.614 -30.586 54.513 1.00 0.00 H new ATOM 0 HB3 TRP A 6 23.042 -30.450 52.820 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.629 -27.536 52.297 1.00 0.00 H new ATOM 0 HE1 TRP A 6 22.046 -25.479 53.823 1.00 0.00 H new ATOM 0 HE3 TRP A 6 24.856 -29.666 55.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 23.854 -24.828 55.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.026 -28.305 57.273 1.00 0.00 H new ATOM 0 HH2 TRP A 6 25.593 -25.864 57.438 1.00 0.00 H new ATOM 105 N GLU A 7 20.422 -29.088 55.269 1.00 0.00 N ATOM 106 CA GLU A 7 19.563 -28.387 56.210 1.00 0.00 C ATOM 107 C GLU A 7 18.764 -27.317 55.477 1.00 0.00 C ATOM 108 O GLU A 7 17.625 -27.555 55.082 1.00 0.00 O ATOM 109 CB GLU A 7 20.423 -27.764 57.308 1.00 0.00 C ATOM 110 CG GLU A 7 20.197 -28.518 58.617 1.00 0.00 C ATOM 111 CD GLU A 7 21.353 -28.284 59.582 1.00 0.00 C ATOM 112 OE1 GLU A 7 22.414 -28.906 59.355 1.00 0.00 O ATOM 113 OE2 GLU A 7 21.174 -27.438 60.485 1.00 0.00 O ATOM 0 H GLU A 7 21.343 -29.328 55.637 1.00 0.00 H new ATOM 0 HA GLU A 7 18.862 -29.087 56.666 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.476 -27.805 57.028 1.00 0.00 H new ATOM 0 HB3 GLU A 7 20.167 -26.712 57.433 1.00 0.00 H new ATOM 0 HG2 GLU A 7 19.263 -28.190 59.074 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.096 -29.584 58.415 1.00 0.00 H new ATOM 120 N ALA A 8 19.394 -26.163 55.236 1.00 0.00 N ATOM 121 CA ALA A 8 18.806 -25.144 54.383 1.00 0.00 C ATOM 122 C ALA A 8 19.849 -24.684 53.365 1.00 0.00 C ATOM 123 O ALA A 8 20.763 -23.946 53.741 1.00 0.00 O ATOM 124 CB ALA A 8 18.333 -23.973 55.240 1.00 0.00 C ATOM 0 H ALA A 8 20.306 -25.919 55.621 1.00 0.00 H new ATOM 0 HA ALA A 8 17.947 -25.550 53.849 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.892 -23.209 54.600 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.588 -24.323 55.954 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.181 -23.550 55.778 1.00 0.00 H new ATOM 130 N ALA A 9 19.910 -25.387 52.228 1.00 0.00 N ATOM 131 CA ALA A 9 21.035 -25.257 51.316 1.00 0.00 C ATOM 132 C ALA A 9 21.443 -23.794 51.200 1.00 0.00 C ATOM 133 O ALA A 9 20.636 -22.907 51.472 1.00 0.00 O ATOM 134 CB ALA A 9 20.647 -25.818 49.949 1.00 0.00 C ATOM 0 H ALA A 9 19.194 -26.047 51.925 1.00 0.00 H new ATOM 0 HA ALA A 9 21.885 -25.821 51.701 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.489 -25.721 49.264 1.00 0.00 H new ATOM 0 HB2 ALA A 9 20.380 -26.870 50.050 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.795 -25.263 49.557 1.00 0.00 H new ATOM 140 N PHE A 10 22.708 -23.555 50.824 1.00 0.00 N ATOM 141 CA PHE A 10 23.265 -22.214 50.948 1.00 0.00 C ATOM 142 C PHE A 10 24.177 -21.900 49.769 1.00 0.00 C ATOM 143 O PHE A 10 23.818 -21.062 48.937 1.00 0.00 O ATOM 144 CB PHE A 10 24.044 -22.142 52.267 1.00 0.00 C ATOM 145 CG PHE A 10 23.158 -21.923 53.473 1.00 0.00 C ATOM 146 CD1 PHE A 10 22.412 -20.744 53.587 1.00 0.00 C ATOM 147 CD2 PHE A 10 23.083 -22.899 54.473 1.00 0.00 C ATOM 148 CE1 PHE A 10 21.590 -20.542 54.701 1.00 0.00 C ATOM 149 CE2 PHE A 10 22.262 -22.697 55.588 1.00 0.00 C ATOM 150 CZ PHE A 10 21.515 -21.517 55.702 1.00 0.00 C ATOM 0 H PHE A 10 23.344 -24.255 50.443 1.00 0.00 H new ATOM 0 HA PHE A 10 22.463 -21.476 50.947 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.606 -23.067 52.400 1.00 0.00 H new ATOM 0 HB3 PHE A 10 24.772 -21.333 52.208 1.00 0.00 H new ATOM 0 HD1 PHE A 10 22.471 -19.991 52.815 1.00 0.00 H new ATOM 0 HD2 PHE A 10 23.659 -23.808 54.384 1.00 0.00 H new ATOM 0 HE1 PHE A 10 21.013 -19.633 54.788 1.00 0.00 H new ATOM 0 HE2 PHE A 10 22.204 -23.450 56.360 1.00 0.00 H new ATOM 0 HZ PHE A 10 20.881 -21.360 56.562 1.00 0.00 H new ATOM 160 N ASP A 11 25.459 -22.264 49.902 1.00 0.00 N ATOM 161 CA ASP A 11 26.487 -21.794 48.989 1.00 0.00 C ATOM 162 C ASP A 11 26.546 -22.694 47.762 1.00 0.00 C ATOM 163 O ASP A 11 27.402 -22.513 46.898 1.00 0.00 O ATOM 164 CB ASP A 11 27.834 -21.778 49.714 1.00 0.00 C ATOM 165 CG ASP A 11 28.142 -20.385 50.249 1.00 0.00 C ATOM 166 OD1 ASP A 11 28.147 -19.449 49.420 1.00 0.00 O ATOM 167 OD2 ASP A 11 28.455 -20.298 51.456 1.00 0.00 O ATOM 0 H ASP A 11 25.801 -22.884 50.637 1.00 0.00 H new ATOM 0 HA ASP A 11 26.250 -20.783 48.657 1.00 0.00 H new ATOM 0 HB2 ASP A 11 27.818 -22.493 50.536 1.00 0.00 H new ATOM 0 HB3 ASP A 11 28.623 -22.094 49.032 1.00 0.00 H new ATOM 172 N LEU A 12 25.592 -23.620 47.657 1.00 0.00 N ATOM 173 CA LEU A 12 25.579 -24.582 46.568 1.00 0.00 C ATOM 174 C LEU A 12 24.134 -24.834 46.144 1.00 0.00 C ATOM 175 O LEU A 12 23.754 -24.479 45.027 1.00 0.00 O ATOM 176 CB LEU A 12 26.243 -25.878 47.029 1.00 0.00 C ATOM 177 CG LEU A 12 26.904 -25.661 48.386 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.258 -27.013 49.002 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.174 -24.834 48.211 1.00 0.00 C ATOM 0 H LEU A 12 24.820 -23.720 48.316 1.00 0.00 H new ATOM 0 HA LEU A 12 26.134 -24.194 45.714 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.501 -26.674 47.098 1.00 0.00 H new ATOM 0 HB3 LEU A 12 26.986 -26.197 46.298 1.00 0.00 H new ATOM 0 HG LEU A 12 26.215 -25.131 49.043 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.731 -26.858 49.972 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.351 -27.603 49.130 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.946 -27.544 48.344 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.645 -24.680 49.182 1.00 0.00 H new ATOM 0 HD22 LEU A 12 28.864 -25.362 47.553 1.00 0.00 H new ATOM 0 HD23 LEU A 12 27.922 -23.868 47.773 1.00 0.00 H new ATOM 191 N ASP A 13 23.277 -25.092 47.138 1.00 0.00 N ATOM 192 CA ASP A 13 21.849 -25.217 46.903 1.00 0.00 C ATOM 193 C ASP A 13 21.615 -25.967 45.596 1.00 0.00 C ATOM 194 O ASP A 13 21.057 -25.404 44.656 1.00 0.00 O ATOM 195 CB ASP A 13 21.222 -23.823 46.860 1.00 0.00 C ATOM 196 CG ASP A 13 19.719 -23.911 46.636 1.00 0.00 C ATOM 197 OD1 ASP A 13 19.085 -24.710 47.358 1.00 0.00 O ATOM 198 OD2 ASP A 13 19.229 -23.157 45.769 1.00 0.00 O ATOM 0 H ASP A 13 23.556 -25.217 48.111 1.00 0.00 H new ATOM 0 HA ASP A 13 21.381 -25.781 47.710 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.425 -23.300 47.794 1.00 0.00 H new ATOM 0 HB3 ASP A 13 21.679 -23.238 46.062 1.00 0.00 H new ATOM 203 N LEU A 14 22.255 -27.133 45.466 1.00 0.00 N ATOM 204 CA LEU A 14 22.264 -27.863 44.211 1.00 0.00 C ATOM 205 C LEU A 14 23.276 -27.236 43.260 1.00 0.00 C ATOM 206 O LEU A 14 23.010 -26.182 42.683 1.00 0.00 O ATOM 207 CB LEU A 14 20.863 -27.837 43.600 1.00 0.00 C ATOM 208 CG LEU A 14 19.821 -27.973 44.706 1.00 0.00 C ATOM 209 CD1 LEU A 14 18.920 -26.741 44.711 1.00 0.00 C ATOM 210 CD2 LEU A 14 18.977 -29.221 44.461 1.00 0.00 C ATOM 0 H LEU A 14 22.772 -27.586 46.220 1.00 0.00 H new ATOM 0 HA LEU A 14 22.552 -28.899 44.388 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.710 -26.906 43.055 1.00 0.00 H new ATOM 0 HB3 LEU A 14 20.753 -28.649 42.881 1.00 0.00 H new ATOM 0 HG LEU A 14 20.324 -28.059 45.669 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.175 -26.838 45.501 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.523 -25.850 44.888 1.00 0.00 H new ATOM 0 HD13 LEU A 14 18.417 -26.654 43.748 1.00 0.00 H new ATOM 0 HD21 LEU A 14 18.233 -29.318 45.251 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.474 -29.137 43.498 1.00 0.00 H new ATOM 0 HD23 LEU A 14 19.620 -30.101 44.459 1.00 0.00 H new ATOM 222 N TYR A 15 24.364 -27.961 42.984 1.00 0.00 N ATOM 223 CA TYR A 15 25.319 -27.546 41.973 1.00 0.00 C ATOM 224 C TYR A 15 24.990 -28.220 40.646 1.00 0.00 C ATOM 225 O TYR A 15 25.659 -27.866 39.652 1.00 0.00 O ATOM 226 CB TYR A 15 26.733 -27.918 42.434 1.00 0.00 C ATOM 227 CG TYR A 15 27.536 -26.729 42.913 1.00 0.00 C ATOM 228 CD1 TYR A 15 27.819 -25.679 42.032 1.00 0.00 C ATOM 229 CD2 TYR A 15 27.996 -26.678 44.234 1.00 0.00 C ATOM 230 CE1 TYR A 15 28.562 -24.577 42.473 1.00 0.00 C ATOM 231 CE2 TYR A 15 28.740 -25.577 44.673 1.00 0.00 C ATOM 232 CZ TYR A 15 29.023 -24.526 43.793 1.00 0.00 C ATOM 233 OH TYR A 15 29.748 -23.452 44.222 1.00 0.00 O ATOM 234 OXT TYR A 15 24.136 -29.132 40.672 1.00 0.00 O ATOM 0 H TYR A 15 24.598 -28.837 43.451 1.00 0.00 H new ATOM 0 HA TYR A 15 25.265 -26.466 41.832 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.665 -28.650 43.239 1.00 0.00 H new ATOM 0 HB3 TYR A 15 27.262 -28.398 41.611 1.00 0.00 H new ATOM 0 HD1 TYR A 15 27.465 -25.719 41.013 1.00 0.00 H new ATOM 0 HD2 TYR A 15 27.777 -27.488 44.914 1.00 0.00 H new ATOM 0 HE1 TYR A 15 28.779 -23.766 41.794 1.00 0.00 H new ATOM 0 HE2 TYR A 15 29.096 -25.538 45.692 1.00 0.00 H new ATOM 0 HH TYR A 15 29.989 -23.575 45.164 1.00 0.00 H new TER 244 TYR A 15