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+ 158:sc= -0.711 (180deg=-1.04) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0151 X(o=-0.015,f=-0.1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 31.073 -25.920 49.655 1.00 0.00 N ATOM 2 CA SER A 1 31.317 -25.881 51.107 1.00 0.00 C ATOM 3 C SER A 1 30.001 -25.773 51.886 1.00 0.00 C ATOM 4 O SER A 1 28.943 -25.992 51.293 1.00 0.00 O ATOM 5 CB SER A 1 32.235 -24.713 51.466 1.00 0.00 C ATOM 6 OG SER A 1 33.527 -24.959 50.962 1.00 0.00 O ATOM 0 H1 SER A 1 31.932 -25.622 49.150 1.00 0.00 H new ATOM 0 H2 SER A 1 30.823 -26.889 49.371 1.00 0.00 H new ATOM 0 H3 SER A 1 30.291 -25.277 49.417 1.00 0.00 H new ATOM 0 HA SER A 1 31.806 -26.814 51.387 1.00 0.00 H new ATOM 0 HB2 SER A 1 31.841 -23.786 51.050 1.00 0.00 H new ATOM 0 HB3 SER A 1 32.273 -24.586 52.548 1.00 0.00 H new ATOM 0 HG SER A 1 34.115 -24.209 51.191 1.00 0.00 H new ATOM 14 N VAL A 2 30.115 -25.815 53.220 1.00 0.00 N ATOM 15 CA VAL A 2 28.948 -26.101 54.055 1.00 0.00 C ATOM 16 C VAL A 2 28.477 -27.514 53.727 1.00 0.00 C ATOM 17 O VAL A 2 29.334 -28.411 53.797 1.00 0.00 O ATOM 18 CB VAL A 2 27.900 -25.030 53.804 1.00 0.00 C ATOM 19 CG1 VAL A 2 26.680 -25.278 54.682 1.00 0.00 C ATOM 20 CG2 VAL A 2 28.498 -23.666 54.146 1.00 0.00 C ATOM 0 H VAL A 2 30.983 -25.658 53.732 1.00 0.00 H new ATOM 0 HA VAL A 2 29.173 -26.072 55.121 1.00 0.00 H new ATOM 0 HB VAL A 2 27.596 -25.057 52.758 1.00 0.00 H new ATOM 0 HG11 VAL A 2 25.934 -24.505 54.495 1.00 0.00 H new ATOM 0 HG12 VAL A 2 26.257 -26.255 54.449 1.00 0.00 H new ATOM 0 HG13 VAL A 2 26.975 -25.251 55.731 1.00 0.00 H new ATOM 0 HG21 VAL A 2 27.755 -22.888 53.970 1.00 0.00 H new ATOM 0 HG22 VAL A 2 28.796 -23.652 55.194 1.00 0.00 H new ATOM 0 HG23 VAL A 2 29.370 -23.483 53.518 1.00 0.00 H new ATOM 30 N GLN A 3 27.390 -27.631 52.955 1.00 0.00 N ATOM 31 CA GLN A 3 27.072 -28.884 52.284 1.00 0.00 C ATOM 32 C GLN A 3 26.041 -28.644 51.189 1.00 0.00 C ATOM 33 O GLN A 3 26.231 -29.088 50.057 1.00 0.00 O ATOM 34 CB GLN A 3 26.569 -29.898 53.306 1.00 0.00 C ATOM 35 CG GLN A 3 27.572 -31.043 53.433 1.00 0.00 C ATOM 36 CD GLN A 3 27.185 -31.976 54.574 1.00 0.00 C ATOM 37 OE1 GLN A 3 26.221 -32.729 54.459 1.00 0.00 O ATOM 38 NE2 GLN A 3 28.012 -32.013 55.621 1.00 0.00 N ATOM 0 H GLN A 3 26.725 -26.877 52.784 1.00 0.00 H new ATOM 0 HA GLN A 3 27.970 -29.286 51.815 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.430 -29.415 54.273 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.597 -30.285 53.000 1.00 0.00 H new ATOM 0 HG2 GLN A 3 27.613 -31.602 52.498 1.00 0.00 H new ATOM 0 HG3 GLN A 3 28.570 -30.641 53.608 1.00 0.00 H new ATOM 0 HE21 GLN A 3 28.800 -31.367 55.672 1.00 0.00 H new ATOM 0 HE22 GLN A 3 27.856 -32.687 56.370 1.00 0.00 H new ATOM 47 N ALA A 4 25.103 -27.723 51.454 1.00 0.00 N ATOM 48 CA ALA A 4 24.019 -27.487 50.512 1.00 0.00 C ATOM 49 C ALA A 4 23.327 -28.807 50.188 1.00 0.00 C ATOM 50 O ALA A 4 23.844 -29.865 50.546 1.00 0.00 O ATOM 51 CB ALA A 4 24.588 -26.867 49.239 1.00 0.00 C ATOM 0 H ALA A 4 25.078 -27.146 52.294 1.00 0.00 H new ATOM 0 HA ALA A 4 23.290 -26.805 50.950 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.780 -26.688 48.529 1.00 0.00 H new ATOM 0 HB2 ALA A 4 25.075 -25.922 49.481 1.00 0.00 H new ATOM 0 HB3 ALA A 4 25.316 -27.547 48.797 1.00 0.00 H new ATOM 57 N ARG A 5 22.349 -28.744 49.265 1.00 0.00 N ATOM 58 CA ARG A 5 21.514 -29.930 49.060 1.00 0.00 C ATOM 59 C ARG A 5 21.069 -30.412 50.445 1.00 0.00 C ATOM 60 O ARG A 5 21.193 -31.609 50.720 1.00 0.00 O ATOM 61 CB ARG A 5 22.327 -30.995 48.337 1.00 0.00 C ATOM 62 CG ARG A 5 23.301 -30.331 47.367 1.00 0.00 C ATOM 63 CD ARG A 5 24.667 -30.175 48.031 1.00 0.00 C ATOM 64 NE ARG A 5 25.745 -30.407 47.063 1.00 0.00 N ATOM 65 CZ ARG A 5 26.190 -31.633 46.754 1.00 0.00 C ATOM 66 NH1 ARG A 5 25.675 -32.709 47.366 1.00 0.00 N ATOM 67 NH2 ARG A 5 27.187 -31.782 45.870 1.00 0.00 N ATOM 0 H ARG A 5 22.129 -27.935 48.684 1.00 0.00 H new ATOM 0 HA ARG A 5 20.639 -29.710 48.448 1.00 0.00 H new ATOM 0 HB2 ARG A 5 22.875 -31.600 49.059 1.00 0.00 H new ATOM 0 HB3 ARG A 5 21.662 -31.668 47.796 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.393 -30.931 46.462 1.00 0.00 H new ATOM 0 HG3 ARG A 5 22.920 -29.355 47.065 1.00 0.00 H new ATOM 0 HD2 ARG A 5 24.760 -29.174 48.453 1.00 0.00 H new ATOM 0 HD3 ARG A 5 24.757 -30.879 48.858 1.00 0.00 H new ATOM 0 HE ARG A 5 26.174 -29.602 46.606 1.00 0.00 H new ATOM 0 HH11 ARG A 5 24.944 -32.595 48.068 1.00 0.00 H new ATOM 0 HH12 ARG A 5 26.015 -33.641 47.130 1.00 0.00 H new ATOM 0 HH21 ARG A 5 27.607 -30.962 45.432 1.00 0.00 H new ATOM 0 HH22 ARG A 5 27.525 -32.715 45.635 1.00 0.00 H new ATOM 81 N TRP A 6 21.001 -29.459 51.387 1.00 0.00 N ATOM 82 CA TRP A 6 20.976 -29.803 52.805 1.00 0.00 C ATOM 83 C TRP A 6 20.465 -28.617 53.612 1.00 0.00 C ATOM 84 O TRP A 6 19.420 -28.084 53.215 1.00 0.00 O ATOM 85 CB TRP A 6 22.366 -30.268 53.215 1.00 0.00 C ATOM 86 CG TRP A 6 23.313 -29.300 53.863 1.00 0.00 C ATOM 87 CD1 TRP A 6 24.387 -29.731 54.563 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.244 -27.864 54.105 1.00 0.00 C ATOM 89 NE1 TRP A 6 24.786 -28.744 55.439 1.00 0.00 N ATOM 90 CE2 TRP A 6 24.171 -27.540 55.136 1.00 0.00 C ATOM 91 CE3 TRP A 6 22.535 -26.789 53.548 1.00 0.00 C ATOM 92 CZ2 TRP A 6 24.351 -26.233 55.601 1.00 0.00 C ATOM 93 CZ3 TRP A 6 22.700 -25.478 54.008 1.00 0.00 C ATOM 94 CH2 TRP A 6 23.614 -25.190 55.030 1.00 0.00 C ATOM 0 H TRP A 6 20.963 -28.459 51.190 1.00 0.00 H new ATOM 0 HA TRP A 6 20.287 -30.624 53.005 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.240 -31.108 53.899 1.00 0.00 H new ATOM 0 HB3 TRP A 6 22.857 -30.655 52.322 1.00 0.00 H new ATOM 0 HD1 TRP A 6 24.858 -30.697 54.453 1.00 0.00 H new ATOM 0 HE1 TRP A 6 25.444 -28.881 56.206 1.00 0.00 H new ATOM 0 HE3 TRP A 6 21.842 -26.979 52.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 25.054 -26.031 56.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 22.117 -24.681 53.571 1.00 0.00 H new ATOM 0 HH2 TRP A 6 23.748 -24.175 55.373 1.00 0.00 H new ATOM 105 N GLU A 7 20.859 -28.546 54.888 1.00 0.00 N ATOM 106 CA GLU A 7 20.197 -27.682 55.853 1.00 0.00 C ATOM 107 C GLU A 7 19.671 -26.421 55.180 1.00 0.00 C ATOM 108 O GLU A 7 20.357 -25.402 55.151 1.00 0.00 O ATOM 109 CB GLU A 7 21.186 -27.325 56.964 1.00 0.00 C ATOM 110 CG GLU A 7 20.511 -26.384 57.959 1.00 0.00 C ATOM 111 CD GLU A 7 21.376 -26.197 59.199 1.00 0.00 C ATOM 112 OE1 GLU A 7 21.989 -27.202 59.618 1.00 0.00 O ATOM 113 OE2 GLU A 7 21.351 -25.071 59.742 1.00 0.00 O ATOM 0 H GLU A 7 21.638 -29.082 55.271 1.00 0.00 H new ATOM 0 HA GLU A 7 19.344 -28.209 56.280 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.522 -28.229 57.472 1.00 0.00 H new ATOM 0 HB3 GLU A 7 22.071 -26.850 56.540 1.00 0.00 H new ATOM 0 HG2 GLU A 7 20.330 -25.418 57.487 1.00 0.00 H new ATOM 0 HG3 GLU A 7 19.539 -26.786 58.245 1.00 0.00 H new ATOM 120 N ALA A 8 18.380 -26.440 54.808 1.00 0.00 N ATOM 121 CA ALA A 8 17.846 -25.364 53.978 1.00 0.00 C ATOM 122 C ALA A 8 18.657 -25.290 52.685 1.00 0.00 C ATOM 123 O ALA A 8 18.530 -26.189 51.849 1.00 0.00 O ATOM 124 CB ALA A 8 17.909 -24.049 54.746 1.00 0.00 C ATOM 0 H ALA A 8 17.711 -27.167 55.062 1.00 0.00 H new ATOM 0 HA ALA A 8 16.803 -25.558 53.726 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.510 -23.246 54.126 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.317 -24.131 55.658 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.945 -23.828 55.004 1.00 0.00 H new ATOM 130 N ALA A 9 19.691 -24.441 52.681 1.00 0.00 N ATOM 131 CA ALA A 9 20.726 -24.505 51.661 1.00 0.00 C ATOM 132 C ALA A 9 21.623 -23.278 51.781 1.00 0.00 C ATOM 133 O ALA A 9 21.126 -22.164 51.928 1.00 0.00 O ATOM 134 CB ALA A 9 20.099 -24.578 50.272 1.00 0.00 C ATOM 0 H ALA A 9 19.827 -23.705 53.374 1.00 0.00 H new ATOM 0 HA ALA A 9 21.325 -25.404 51.807 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.886 -24.625 49.520 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.475 -25.469 50.201 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.487 -23.692 50.102 1.00 0.00 H new ATOM 140 N PHE A 10 22.935 -23.508 51.877 1.00 0.00 N ATOM 141 CA PHE A 10 23.890 -22.418 51.965 1.00 0.00 C ATOM 142 C PHE A 10 23.883 -21.625 50.664 1.00 0.00 C ATOM 143 O PHE A 10 23.559 -20.439 50.663 1.00 0.00 O ATOM 144 CB PHE A 10 25.285 -22.991 52.236 1.00 0.00 C ATOM 145 CG PHE A 10 26.107 -22.121 53.161 1.00 0.00 C ATOM 146 CD1 PHE A 10 25.672 -21.894 54.471 1.00 0.00 C ATOM 147 CD2 PHE A 10 27.297 -21.543 52.706 1.00 0.00 C ATOM 148 CE1 PHE A 10 26.431 -21.087 55.329 1.00 0.00 C ATOM 149 CE2 PHE A 10 28.055 -20.735 53.563 1.00 0.00 C ATOM 150 CZ PHE A 10 27.622 -20.509 54.875 1.00 0.00 C ATOM 0 H PHE A 10 23.352 -24.439 51.895 1.00 0.00 H new ATOM 0 HA PHE A 10 23.616 -21.750 52.781 1.00 0.00 H new ATOM 0 HB2 PHE A 10 25.186 -23.985 52.672 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.814 -23.109 51.290 1.00 0.00 H new ATOM 0 HD1 PHE A 10 24.753 -22.340 54.821 1.00 0.00 H new ATOM 0 HD2 PHE A 10 27.631 -21.720 51.694 1.00 0.00 H new ATOM 0 HE1 PHE A 10 26.097 -20.911 56.341 1.00 0.00 H new ATOM 0 HE2 PHE A 10 28.973 -20.287 53.212 1.00 0.00 H new ATOM 0 HZ PHE A 10 28.207 -19.888 55.537 1.00 0.00 H new ATOM 160 N ASP A 11 24.078 -22.325 49.543 1.00 0.00 N ATOM 161 CA ASP A 11 23.983 -21.704 48.233 1.00 0.00 C ATOM 162 C ASP A 11 24.355 -22.729 47.161 1.00 0.00 C ATOM 163 O ASP A 11 23.555 -22.966 46.250 1.00 0.00 O ATOM 164 CB ASP A 11 24.928 -20.503 48.174 1.00 0.00 C ATOM 165 CG ASP A 11 25.060 -19.990 46.745 1.00 0.00 C ATOM 166 OD1 ASP A 11 24.001 -19.836 46.100 1.00 0.00 O ATOM 167 OD2 ASP A 11 26.210 -19.696 46.355 1.00 0.00 O ATOM 0 H ASP A 11 24.302 -23.320 49.523 1.00 0.00 H new ATOM 0 HA ASP A 11 22.964 -21.360 48.055 1.00 0.00 H new ATOM 0 HB2 ASP A 11 24.553 -19.707 48.818 1.00 0.00 H new ATOM 0 HB3 ASP A 11 25.909 -20.787 48.556 1.00 0.00 H new ATOM 172 N LEU A 12 25.249 -23.656 47.555 1.00 0.00 N ATOM 173 CA LEU A 12 25.673 -24.712 46.654 1.00 0.00 C ATOM 174 C LEU A 12 24.649 -25.851 46.656 1.00 0.00 C ATOM 175 O LEU A 12 24.740 -26.705 45.764 1.00 0.00 O ATOM 176 CB LEU A 12 27.053 -25.222 47.063 1.00 0.00 C ATOM 177 CG LEU A 12 27.177 -25.240 48.582 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.838 -26.544 49.021 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.019 -24.055 49.047 1.00 0.00 C ATOM 0 H LEU A 12 25.679 -23.685 48.480 1.00 0.00 H new ATOM 0 HA LEU A 12 25.738 -24.314 45.641 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.211 -26.225 46.666 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.826 -24.584 46.635 1.00 0.00 H new ATOM 0 HG LEU A 12 26.184 -25.167 49.026 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.928 -26.559 50.107 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.230 -27.388 48.696 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.829 -26.618 48.574 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.104 -24.073 50.134 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.013 -24.119 48.604 1.00 0.00 H new ATOM 0 HD23 LEU A 12 27.542 -23.126 48.736 1.00 0.00 H new ATOM 191 N ASP A 13 23.476 -25.577 47.242 1.00 0.00 N ATOM 192 CA ASP A 13 22.309 -26.425 47.071 1.00 0.00 C ATOM 193 C ASP A 13 21.875 -26.420 45.609 1.00 0.00 C ATOM 194 O ASP A 13 21.076 -27.259 45.199 1.00 0.00 O ATOM 195 CB ASP A 13 21.180 -25.910 47.967 1.00 0.00 C ATOM 196 CG ASP A 13 19.898 -26.698 47.743 1.00 0.00 C ATOM 197 OD1 ASP A 13 20.019 -27.883 47.363 1.00 0.00 O ATOM 198 OD2 ASP A 13 18.825 -26.132 48.047 1.00 0.00 O ATOM 0 H ASP A 13 23.319 -24.767 47.841 1.00 0.00 H new ATOM 0 HA ASP A 13 22.552 -27.449 47.354 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.479 -25.986 49.013 1.00 0.00 H new ATOM 0 HB3 ASP A 13 21.002 -24.854 47.762 1.00 0.00 H new ATOM 203 N LEU A 14 22.532 -25.588 44.797 1.00 0.00 N ATOM 204 CA LEU A 14 22.191 -25.472 43.391 1.00 0.00 C ATOM 205 C LEU A 14 20.743 -25.022 43.248 1.00 0.00 C ATOM 206 O LEU A 14 19.854 -25.845 43.042 1.00 0.00 O ATOM 207 CB LEU A 14 22.415 -26.818 42.702 1.00 0.00 C ATOM 208 CG LEU A 14 23.856 -27.265 42.922 1.00 0.00 C ATOM 209 CD1 LEU A 14 24.294 -28.170 41.774 1.00 0.00 C ATOM 210 CD2 LEU A 14 24.765 -26.040 42.980 1.00 0.00 C ATOM 0 H LEU A 14 23.301 -24.988 45.096 1.00 0.00 H new ATOM 0 HA LEU A 14 22.829 -24.727 42.916 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.726 -27.563 43.101 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.208 -26.732 41.635 1.00 0.00 H new ATOM 0 HG LEU A 14 23.924 -27.815 43.861 1.00 0.00 H new ATOM 0 HD11 LEU A 14 25.324 -28.488 41.934 1.00 0.00 H new ATOM 0 HD12 LEU A 14 23.646 -29.046 41.734 1.00 0.00 H new ATOM 0 HD13 LEU A 14 24.225 -27.624 40.833 1.00 0.00 H new ATOM 0 HD21 LEU A 14 25.795 -26.359 43.137 1.00 0.00 H new ATOM 0 HD22 LEU A 14 24.695 -25.490 42.042 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.455 -25.396 43.803 1.00 0.00 H new ATOM 222 N TYR A 15 20.502 -23.721 43.431 1.00 0.00 N ATOM 223 CA TYR A 15 19.173 -23.163 43.258 1.00 0.00 C ATOM 224 C TYR A 15 18.218 -23.782 44.271 1.00 0.00 C ATOM 225 O TYR A 15 17.705 -24.880 43.968 1.00 0.00 O ATOM 226 CB TYR A 15 18.696 -23.437 41.829 1.00 0.00 C ATOM 227 CG TYR A 15 19.402 -22.597 40.787 1.00 0.00 C ATOM 228 CD1 TYR A 15 20.346 -21.640 41.178 1.00 0.00 C ATOM 229 CD2 TYR A 15 19.110 -22.780 39.430 1.00 0.00 C ATOM 230 CE1 TYR A 15 20.998 -20.865 40.212 1.00 0.00 C ATOM 231 CE2 TYR A 15 19.763 -22.005 38.464 1.00 0.00 C ATOM 232 CZ TYR A 15 20.707 -21.047 38.854 1.00 0.00 C ATOM 233 OH TYR A 15 21.342 -20.294 37.912 1.00 0.00 O ATOM 234 OXT TYR A 15 17.980 -23.118 45.303 1.00 0.00 O ATOM 0 H TYR A 15 21.214 -23.041 43.699 1.00 0.00 H new ATOM 0 HA TYR A 15 19.198 -22.086 43.424 1.00 0.00 H new ATOM 0 HB2 TYR A 15 18.849 -24.491 41.599 1.00 0.00 H new ATOM 0 HB3 TYR A 15 17.624 -23.250 41.770 1.00 0.00 H new ATOM 0 HD1 TYR A 15 20.571 -21.500 42.225 1.00 0.00 H new ATOM 0 HD2 TYR A 15 18.382 -23.518 39.129 1.00 0.00 H new ATOM 0 HE1 TYR A 15 21.726 -20.126 40.514 1.00 0.00 H new ATOM 0 HE2 TYR A 15 19.538 -22.146 37.417 1.00 0.00 H new ATOM 0 HH TYR A 15 21.024 -20.549 37.021 1.00 0.00 H new TER 244 TYR A 15