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+ 164:sc= -0.0602 (180deg=-0.374) USER MOD Single : A 1 SER OG : rot 180:sc= -0.636 USER MOD Single : A 3 GLN : amide:sc=-0.00723 X(o=-0.0072,f=-0.25) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 32.110 -25.217 50.782 1.00 0.00 N ATOM 2 CA SER A 1 30.866 -25.648 50.121 1.00 0.00 C ATOM 3 C SER A 1 29.851 -26.131 51.160 1.00 0.00 C ATOM 4 O SER A 1 28.828 -26.700 50.775 1.00 0.00 O ATOM 5 CB SER A 1 31.152 -26.758 49.107 1.00 0.00 C ATOM 6 OG SER A 1 31.451 -26.183 47.856 1.00 0.00 O ATOM 0 H1 SER A 1 32.873 -25.151 50.078 1.00 0.00 H new ATOM 0 H2 SER A 1 31.965 -24.286 51.222 1.00 0.00 H new ATOM 0 H3 SER A 1 32.372 -25.909 51.513 1.00 0.00 H new ATOM 0 HA SER A 1 30.446 -24.794 49.590 1.00 0.00 H new ATOM 0 HB2 SER A 1 31.987 -27.370 49.447 1.00 0.00 H new ATOM 0 HB3 SER A 1 30.288 -27.417 49.020 1.00 0.00 H new ATOM 0 HG SER A 1 31.636 -26.892 47.206 1.00 0.00 H new ATOM 14 N VAL A 2 29.926 -25.532 52.353 1.00 0.00 N ATOM 15 CA VAL A 2 28.977 -25.844 53.412 1.00 0.00 C ATOM 16 C VAL A 2 28.552 -27.303 53.282 1.00 0.00 C ATOM 17 O VAL A 2 29.445 -28.159 53.319 1.00 0.00 O ATOM 18 CB VAL A 2 27.806 -24.873 53.334 1.00 0.00 C ATOM 19 CG1 VAL A 2 26.775 -25.237 54.397 1.00 0.00 C ATOM 20 CG2 VAL A 2 28.309 -23.453 53.573 1.00 0.00 C ATOM 0 H VAL A 2 30.629 -24.836 52.602 1.00 0.00 H new ATOM 0 HA VAL A 2 29.428 -25.724 54.397 1.00 0.00 H new ATOM 0 HB VAL A 2 27.346 -24.933 52.348 1.00 0.00 H new ATOM 0 HG11 VAL A 2 25.936 -24.543 54.343 1.00 0.00 H new ATOM 0 HG12 VAL A 2 26.418 -26.252 54.225 1.00 0.00 H new ATOM 0 HG13 VAL A 2 27.233 -25.176 55.384 1.00 0.00 H new ATOM 0 HG21 VAL A 2 27.472 -22.756 53.518 1.00 0.00 H new ATOM 0 HG22 VAL A 2 28.768 -23.391 54.560 1.00 0.00 H new ATOM 0 HG23 VAL A 2 29.046 -23.195 52.813 1.00 0.00 H new ATOM 30 N GLN A 3 27.358 -27.539 52.729 1.00 0.00 N ATOM 31 CA GLN A 3 26.992 -28.866 52.257 1.00 0.00 C ATOM 32 C GLN A 3 25.835 -28.761 51.268 1.00 0.00 C ATOM 33 O GLN A 3 25.971 -29.188 50.121 1.00 0.00 O ATOM 34 CB GLN A 3 26.614 -29.746 53.446 1.00 0.00 C ATOM 35 CG GLN A 3 27.372 -31.070 53.359 1.00 0.00 C ATOM 36 CD GLN A 3 28.423 -31.165 54.458 1.00 0.00 C ATOM 37 OE1 GLN A 3 29.567 -30.762 54.261 1.00 0.00 O ATOM 38 NE2 GLN A 3 28.023 -31.676 55.624 1.00 0.00 N ATOM 0 H GLN A 3 26.637 -26.829 52.600 1.00 0.00 H new ATOM 0 HA GLN A 3 27.840 -29.321 51.745 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.854 -29.237 54.380 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.539 -29.929 53.450 1.00 0.00 H new ATOM 0 HG2 GLN A 3 26.672 -31.901 53.446 1.00 0.00 H new ATOM 0 HG3 GLN A 3 27.850 -31.157 52.383 1.00 0.00 H new ATOM 0 HE21 GLN A 3 27.061 -31.997 55.737 1.00 0.00 H new ATOM 0 HE22 GLN A 3 28.679 -31.746 56.402 1.00 0.00 H new ATOM 47 N ALA A 4 24.874 -27.886 51.593 1.00 0.00 N ATOM 48 CA ALA A 4 23.748 -27.643 50.707 1.00 0.00 C ATOM 49 C ALA A 4 23.133 -28.971 50.277 1.00 0.00 C ATOM 50 O ALA A 4 23.672 -30.027 50.610 1.00 0.00 O ATOM 51 CB ALA A 4 24.226 -26.851 49.493 1.00 0.00 C ATOM 0 H ALA A 4 24.861 -27.343 52.457 1.00 0.00 H new ATOM 0 HA ALA A 4 22.985 -27.065 51.228 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.385 -26.666 48.825 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.645 -25.900 49.821 1.00 0.00 H new ATOM 0 HB3 ALA A 4 24.990 -27.421 48.965 1.00 0.00 H new ATOM 57 N ARG A 5 21.974 -28.901 49.604 1.00 0.00 N ATOM 58 CA ARG A 5 21.175 -30.131 49.447 1.00 0.00 C ATOM 59 C ARG A 5 21.005 -30.676 50.865 1.00 0.00 C ATOM 60 O ARG A 5 21.607 -31.698 51.215 1.00 0.00 O ATOM 61 CB ARG A 5 21.908 -31.023 48.467 1.00 0.00 C ATOM 62 CG ARG A 5 21.790 -32.510 48.778 1.00 0.00 C ATOM 63 CD ARG A 5 23.028 -32.950 49.561 1.00 0.00 C ATOM 64 NE ARG A 5 23.845 -33.875 48.769 1.00 0.00 N ATOM 65 CZ ARG A 5 23.612 -35.195 48.720 1.00 0.00 C ATOM 66 NH1 ARG A 5 22.632 -35.728 49.465 1.00 0.00 N ATOM 67 NH2 ARG A 5 24.453 -35.998 48.054 1.00 0.00 N ATOM 0 H ARG A 5 21.584 -28.059 49.181 1.00 0.00 H new ATOM 0 HA ARG A 5 20.177 -30.009 49.025 1.00 0.00 H new ATOM 0 HB2 ARG A 5 21.521 -30.840 47.465 1.00 0.00 H new ATOM 0 HB3 ARG A 5 22.962 -30.746 48.457 1.00 0.00 H new ATOM 0 HG2 ARG A 5 20.888 -32.704 49.358 1.00 0.00 H new ATOM 0 HG3 ARG A 5 21.704 -33.083 47.855 1.00 0.00 H new ATOM 0 HD2 ARG A 5 23.621 -32.077 49.833 1.00 0.00 H new ATOM 0 HD3 ARG A 5 22.724 -33.431 50.490 1.00 0.00 H new ATOM 0 HE ARG A 5 24.625 -33.498 48.231 1.00 0.00 H new ATOM 0 HH11 ARG A 5 22.066 -35.130 50.067 1.00 0.00 H new ATOM 0 HH12 ARG A 5 22.453 -36.731 49.430 1.00 0.00 H new ATOM 0 HH21 ARG A 5 25.269 -35.605 47.585 1.00 0.00 H new ATOM 0 HH22 ARG A 5 24.277 -37.002 48.016 1.00 0.00 H new ATOM 81 N TRP A 6 20.626 -29.754 51.772 1.00 0.00 N ATOM 82 CA TRP A 6 20.821 -29.974 53.204 1.00 0.00 C ATOM 83 C TRP A 6 20.173 -28.848 53.992 1.00 0.00 C ATOM 84 O TRP A 6 19.050 -28.459 53.665 1.00 0.00 O ATOM 85 CB TRP A 6 22.331 -30.045 53.461 1.00 0.00 C ATOM 86 CG TRP A 6 22.981 -28.724 53.754 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.645 -27.533 53.232 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.999 -28.441 54.764 1.00 0.00 C ATOM 89 NE1 TRP A 6 23.168 -26.527 54.024 1.00 0.00 N ATOM 90 CE2 TRP A 6 24.055 -27.037 54.957 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.847 -29.231 55.556 1.00 0.00 C ATOM 92 CZ2 TRP A 6 24.909 -26.454 55.900 1.00 0.00 C ATOM 93 CZ3 TRP A 6 25.702 -28.660 56.503 1.00 0.00 C ATOM 94 CH2 TRP A 6 25.750 -27.270 56.670 1.00 0.00 C ATOM 0 H TRP A 6 20.189 -28.863 51.535 1.00 0.00 H new ATOM 0 HA TRP A 6 20.353 -30.904 53.527 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.512 -30.717 54.300 1.00 0.00 H new ATOM 0 HB3 TRP A 6 22.814 -30.486 52.589 1.00 0.00 H new ATOM 0 HD1 TRP A 6 22.060 -27.385 52.337 1.00 0.00 H new ATOM 0 HE1 TRP A 6 22.931 -25.539 53.933 1.00 0.00 H new ATOM 0 HE3 TRP A 6 24.839 -30.304 55.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 24.920 -25.382 56.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.330 -29.295 57.110 1.00 0.00 H new ATOM 0 HH2 TRP A 6 26.429 -26.831 57.386 1.00 0.00 H new ATOM 105 N GLU A 7 20.715 -28.564 55.181 1.00 0.00 N ATOM 106 CA GLU A 7 20.075 -27.649 56.109 1.00 0.00 C ATOM 107 C GLU A 7 19.521 -26.451 55.338 1.00 0.00 C ATOM 108 O GLU A 7 20.308 -25.649 54.832 1.00 0.00 O ATOM 109 CB GLU A 7 21.084 -27.198 57.162 1.00 0.00 C ATOM 110 CG GLU A 7 20.686 -27.766 58.523 1.00 0.00 C ATOM 111 CD GLU A 7 21.772 -27.502 59.559 1.00 0.00 C ATOM 112 OE1 GLU A 7 22.874 -27.094 59.132 1.00 0.00 O ATOM 113 OE2 GLU A 7 21.508 -27.803 60.743 1.00 0.00 O ATOM 0 H GLU A 7 21.594 -28.958 55.516 1.00 0.00 H new ATOM 0 HA GLU A 7 19.250 -28.150 56.615 1.00 0.00 H new ATOM 0 HB2 GLU A 7 22.084 -27.538 56.892 1.00 0.00 H new ATOM 0 HB3 GLU A 7 21.118 -26.109 57.206 1.00 0.00 H new ATOM 0 HG2 GLU A 7 19.749 -27.316 58.850 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.512 -28.839 58.437 1.00 0.00 H new ATOM 120 N ALA A 8 18.222 -26.501 55.016 1.00 0.00 N ATOM 121 CA ALA A 8 17.656 -25.589 54.033 1.00 0.00 C ATOM 122 C ALA A 8 18.499 -25.634 52.761 1.00 0.00 C ATOM 123 O ALA A 8 18.412 -26.606 52.011 1.00 0.00 O ATOM 124 CB ALA A 8 17.618 -24.178 54.617 1.00 0.00 C ATOM 0 H ALA A 8 17.555 -27.158 55.421 1.00 0.00 H new ATOM 0 HA ALA A 8 16.638 -25.887 53.783 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.195 -23.492 53.883 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.002 -24.173 55.516 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.630 -23.861 54.868 1.00 0.00 H new ATOM 130 N ALA A 9 19.459 -24.712 52.649 1.00 0.00 N ATOM 131 CA ALA A 9 20.488 -24.807 51.626 1.00 0.00 C ATOM 132 C ALA A 9 21.345 -23.541 51.662 1.00 0.00 C ATOM 133 O ALA A 9 20.836 -22.491 52.059 1.00 0.00 O ATOM 134 CB ALA A 9 19.844 -24.988 50.256 1.00 0.00 C ATOM 0 H ALA A 9 19.540 -23.896 53.255 1.00 0.00 H new ATOM 0 HA ALA A 9 21.124 -25.671 51.817 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.621 -25.058 49.495 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.248 -25.901 50.252 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.201 -24.134 50.040 1.00 0.00 H new ATOM 140 N PHE A 10 22.667 -23.726 51.605 1.00 0.00 N ATOM 141 CA PHE A 10 23.596 -22.648 51.899 1.00 0.00 C ATOM 142 C PHE A 10 23.796 -21.786 50.657 1.00 0.00 C ATOM 143 O PHE A 10 23.508 -20.588 50.690 1.00 0.00 O ATOM 144 CB PHE A 10 24.932 -23.242 52.355 1.00 0.00 C ATOM 145 CG PHE A 10 25.502 -22.555 53.577 1.00 0.00 C ATOM 146 CD1 PHE A 10 25.170 -23.012 54.857 1.00 0.00 C ATOM 147 CD2 PHE A 10 26.360 -21.461 53.424 1.00 0.00 C ATOM 148 CE1 PHE A 10 25.697 -22.374 55.986 1.00 0.00 C ATOM 149 CE2 PHE A 10 26.888 -20.823 54.553 1.00 0.00 C ATOM 150 CZ PHE A 10 26.557 -21.280 55.834 1.00 0.00 C ATOM 0 H PHE A 10 23.110 -24.611 51.358 1.00 0.00 H new ATOM 0 HA PHE A 10 23.193 -22.023 52.696 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.796 -24.302 52.572 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.651 -23.173 51.539 1.00 0.00 H new ATOM 0 HD1 PHE A 10 24.507 -23.857 54.974 1.00 0.00 H new ATOM 0 HD2 PHE A 10 26.615 -21.109 52.436 1.00 0.00 H new ATOM 0 HE1 PHE A 10 25.440 -22.726 56.974 1.00 0.00 H new ATOM 0 HE2 PHE A 10 27.551 -19.978 54.435 1.00 0.00 H new ATOM 0 HZ PHE A 10 26.965 -20.789 56.705 1.00 0.00 H new ATOM 160 N ASP A 11 24.574 -22.308 49.703 1.00 0.00 N ATOM 161 CA ASP A 11 24.968 -21.538 48.537 1.00 0.00 C ATOM 162 C ASP A 11 24.970 -22.434 47.303 1.00 0.00 C ATOM 163 O ASP A 11 23.957 -22.519 46.611 1.00 0.00 O ATOM 164 CB ASP A 11 26.353 -20.934 48.773 1.00 0.00 C ATOM 165 CG ASP A 11 26.820 -20.159 47.548 1.00 0.00 C ATOM 166 OD1 ASP A 11 26.221 -19.092 47.294 1.00 0.00 O ATOM 167 OD2 ASP A 11 27.667 -20.715 46.817 1.00 0.00 O ATOM 0 H ASP A 11 24.939 -23.260 49.723 1.00 0.00 H new ATOM 0 HA ASP A 11 24.257 -20.729 48.371 1.00 0.00 H new ATOM 0 HB2 ASP A 11 26.323 -20.272 49.638 1.00 0.00 H new ATOM 0 HB3 ASP A 11 27.066 -21.726 49.002 1.00 0.00 H new ATOM 172 N LEU A 12 26.016 -23.251 47.165 1.00 0.00 N ATOM 173 CA LEU A 12 26.085 -24.243 46.109 1.00 0.00 C ATOM 174 C LEU A 12 24.715 -24.892 45.917 1.00 0.00 C ATOM 175 O LEU A 12 24.161 -24.848 44.818 1.00 0.00 O ATOM 176 CB LEU A 12 27.124 -25.299 46.481 1.00 0.00 C ATOM 177 CG LEU A 12 27.170 -25.483 47.994 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.080 -26.970 48.332 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.484 -24.923 48.534 1.00 0.00 C ATOM 0 H LEU A 12 26.829 -23.238 47.781 1.00 0.00 H new ATOM 0 HA LEU A 12 26.377 -23.765 45.174 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.879 -26.246 46.000 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.106 -24.999 46.114 1.00 0.00 H new ATOM 0 HG LEU A 12 26.331 -24.955 48.448 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.113 -27.100 49.414 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.144 -27.375 47.946 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.918 -27.498 47.877 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.518 -25.054 49.616 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.320 -25.453 48.078 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.553 -23.862 48.295 1.00 0.00 H new ATOM 191 N ASP A 13 24.045 -25.171 47.039 1.00 0.00 N ATOM 192 CA ASP A 13 22.711 -25.743 47.013 1.00 0.00 C ATOM 193 C ASP A 13 22.582 -26.677 45.817 1.00 0.00 C ATOM 194 O ASP A 13 21.736 -26.470 44.951 1.00 0.00 O ATOM 195 CB ASP A 13 21.682 -24.616 46.961 1.00 0.00 C ATOM 196 CG ASP A 13 20.299 -25.157 46.624 1.00 0.00 C ATOM 197 OD1 ASP A 13 19.917 -26.165 47.256 1.00 0.00 O ATOM 198 OD2 ASP A 13 19.615 -24.498 45.811 1.00 0.00 O ATOM 0 H ASP A 13 24.413 -25.006 47.976 1.00 0.00 H new ATOM 0 HA ASP A 13 22.530 -26.327 47.915 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.651 -24.102 47.922 1.00 0.00 H new ATOM 0 HB3 ASP A 13 21.981 -23.880 46.215 1.00 0.00 H new ATOM 203 N LEU A 14 23.464 -27.679 45.752 1.00 0.00 N ATOM 204 CA LEU A 14 23.526 -28.561 44.601 1.00 0.00 C ATOM 205 C LEU A 14 24.460 -29.730 44.886 1.00 0.00 C ATOM 206 O LEU A 14 25.163 -30.187 43.987 1.00 0.00 O ATOM 207 CB LEU A 14 24.021 -27.772 43.388 1.00 0.00 C ATOM 208 CG LEU A 14 25.346 -27.097 43.731 1.00 0.00 C ATOM 209 CD1 LEU A 14 26.495 -28.078 43.518 1.00 0.00 C ATOM 210 CD2 LEU A 14 25.543 -25.876 42.837 1.00 0.00 C ATOM 0 H LEU A 14 24.140 -27.893 46.485 1.00 0.00 H new ATOM 0 HA LEU A 14 22.532 -28.957 44.393 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.149 -28.438 42.535 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.282 -27.024 43.100 1.00 0.00 H new ATOM 0 HG LEU A 14 25.331 -26.784 44.775 1.00 0.00 H new ATOM 0 HD11 LEU A 14 27.439 -27.592 43.764 1.00 0.00 H new ATOM 0 HD12 LEU A 14 26.356 -28.947 44.161 1.00 0.00 H new ATOM 0 HD13 LEU A 14 26.512 -28.397 42.476 1.00 0.00 H new ATOM 0 HD21 LEU A 14 26.489 -25.394 43.082 1.00 0.00 H new ATOM 0 HD22 LEU A 14 25.555 -26.188 41.793 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.726 -25.173 42.997 1.00 0.00 H new ATOM 222 N TYR A 15 24.535 -30.142 46.154 1.00 0.00 N ATOM 223 CA TYR A 15 25.533 -31.109 46.580 1.00 0.00 C ATOM 224 C TYR A 15 26.898 -30.434 46.659 1.00 0.00 C ATOM 225 O TYR A 15 27.873 -31.092 46.231 1.00 0.00 O ATOM 226 CB TYR A 15 25.569 -32.282 45.596 1.00 0.00 C ATOM 227 CG TYR A 15 24.255 -32.508 44.881 1.00 0.00 C ATOM 228 CD1 TYR A 15 23.064 -32.569 45.614 1.00 0.00 C ATOM 229 CD2 TYR A 15 24.231 -32.656 43.490 1.00 0.00 C ATOM 230 CE1 TYR A 15 21.847 -32.779 44.954 1.00 0.00 C ATOM 231 CE2 TYR A 15 23.014 -32.867 42.830 1.00 0.00 C ATOM 232 CZ TYR A 15 21.822 -32.928 43.562 1.00 0.00 C ATOM 233 OH TYR A 15 20.636 -33.133 42.920 1.00 0.00 O ATOM 234 OXT TYR A 15 26.905 -29.215 46.936 1.00 0.00 O ATOM 0 H TYR A 15 23.916 -29.818 46.897 1.00 0.00 H new ATOM 0 HA TYR A 15 25.274 -31.491 47.567 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.350 -32.103 44.857 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.842 -33.190 46.134 1.00 0.00 H new ATOM 0 HD1 TYR A 15 23.084 -32.454 46.688 1.00 0.00 H new ATOM 0 HD2 TYR A 15 25.150 -32.608 42.926 1.00 0.00 H new ATOM 0 HE1 TYR A 15 20.928 -32.826 45.519 1.00 0.00 H new ATOM 0 HE2 TYR A 15 22.995 -32.983 41.756 1.00 0.00 H new ATOM 0 HH TYR A 15 20.795 -33.215 41.956 1.00 0.00 H new TER 244 TYR A 15