USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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+ -149:sc= 0.217 (180deg=0.00673) USER MOD Single : A 1 SER OG : rot 43:sc= 0.101 USER MOD Single : A 3 GLN : amide:sc= -0.468 X(o=-0.47,f=-0.0097) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 30.873 -22.670 50.417 1.00 0.00 N ATOM 2 CA SER A 1 30.239 -23.955 50.072 1.00 0.00 C ATOM 3 C SER A 1 29.988 -24.776 51.337 1.00 0.00 C ATOM 4 O SER A 1 30.947 -25.111 52.032 1.00 0.00 O ATOM 5 CB SER A 1 31.126 -24.736 49.101 1.00 0.00 C ATOM 6 OG SER A 1 32.479 -24.541 49.443 1.00 0.00 O ATOM 0 H1 SER A 1 30.581 -21.944 49.732 1.00 0.00 H new ATOM 0 H2 SER A 1 30.579 -22.383 51.373 1.00 0.00 H new ATOM 0 H3 SER A 1 31.907 -22.775 50.390 1.00 0.00 H new ATOM 0 HA SER A 1 29.282 -23.756 49.589 1.00 0.00 H new ATOM 0 HB2 SER A 1 30.879 -25.797 49.139 1.00 0.00 H new ATOM 0 HB3 SER A 1 30.946 -24.403 48.079 1.00 0.00 H new ATOM 0 HG SER A 1 32.583 -24.602 50.416 1.00 0.00 H new ATOM 14 N VAL A 2 28.717 -24.864 51.748 1.00 0.00 N ATOM 15 CA VAL A 2 28.398 -25.358 53.081 1.00 0.00 C ATOM 16 C VAL A 2 28.132 -26.855 53.036 1.00 0.00 C ATOM 17 O VAL A 2 29.083 -27.629 53.175 1.00 0.00 O ATOM 18 CB VAL A 2 27.232 -24.563 53.657 1.00 0.00 C ATOM 19 CG1 VAL A 2 27.339 -24.551 55.182 1.00 0.00 C ATOM 20 CG2 VAL A 2 27.295 -23.126 53.141 1.00 0.00 C ATOM 0 H VAL A 2 27.909 -24.603 51.183 1.00 0.00 H new ATOM 0 HA VAL A 2 29.247 -25.212 53.749 1.00 0.00 H new ATOM 0 HB VAL A 2 26.291 -25.021 53.354 1.00 0.00 H new ATOM 0 HG11 VAL A 2 26.508 -23.984 55.601 1.00 0.00 H new ATOM 0 HG12 VAL A 2 27.306 -25.574 55.557 1.00 0.00 H new ATOM 0 HG13 VAL A 2 28.280 -24.087 55.477 1.00 0.00 H new ATOM 0 HG21 VAL A 2 26.462 -22.555 53.551 1.00 0.00 H new ATOM 0 HG22 VAL A 2 28.235 -22.669 53.450 1.00 0.00 H new ATOM 0 HG23 VAL A 2 27.233 -23.127 52.053 1.00 0.00 H new ATOM 30 N GLN A 3 26.929 -27.254 52.609 1.00 0.00 N ATOM 31 CA GLN A 3 26.671 -28.648 52.285 1.00 0.00 C ATOM 32 C GLN A 3 25.691 -28.745 51.123 1.00 0.00 C ATOM 33 O GLN A 3 25.886 -29.573 50.234 1.00 0.00 O ATOM 34 CB GLN A 3 26.129 -29.378 53.508 1.00 0.00 C ATOM 35 CG GLN A 3 26.493 -30.860 53.415 1.00 0.00 C ATOM 36 CD GLN A 3 27.887 -31.111 53.976 1.00 0.00 C ATOM 37 OE1 GLN A 3 28.032 -31.466 55.144 1.00 0.00 O ATOM 38 NE2 GLN A 3 28.902 -31.017 53.114 1.00 0.00 N ATOM 0 H GLN A 3 26.130 -26.633 52.483 1.00 0.00 H new ATOM 0 HA GLN A 3 27.606 -29.121 51.986 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.546 -28.946 54.418 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.047 -29.261 53.566 1.00 0.00 H new ATOM 0 HG2 GLN A 3 25.763 -31.454 53.965 1.00 0.00 H new ATOM 0 HG3 GLN A 3 26.451 -31.185 52.375 1.00 0.00 H new ATOM 0 HE21 GLN A 3 28.730 -30.717 52.154 1.00 0.00 H new ATOM 0 HE22 GLN A 3 29.850 -31.245 53.415 1.00 0.00 H new ATOM 47 N ALA A 4 24.726 -27.817 51.070 1.00 0.00 N ATOM 48 CA ALA A 4 23.662 -27.933 50.081 1.00 0.00 C ATOM 49 C ALA A 4 22.837 -29.188 50.394 1.00 0.00 C ATOM 50 O ALA A 4 23.461 -30.141 50.877 1.00 0.00 O ATOM 51 CB ALA A 4 24.272 -28.042 48.688 1.00 0.00 C ATOM 0 H ALA A 4 24.664 -27.004 51.683 1.00 0.00 H new ATOM 0 HA ALA A 4 23.019 -27.054 50.115 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.476 -28.129 47.948 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.865 -27.152 48.480 1.00 0.00 H new ATOM 0 HB3 ALA A 4 24.911 -28.924 48.639 1.00 0.00 H new ATOM 57 N ARG A 5 21.802 -29.408 49.555 1.00 0.00 N ATOM 58 CA ARG A 5 20.969 -30.587 49.743 1.00 0.00 C ATOM 59 C ARG A 5 20.917 -30.918 51.234 1.00 0.00 C ATOM 60 O ARG A 5 21.075 -32.078 51.611 1.00 0.00 O ATOM 61 CB ARG A 5 21.499 -31.772 48.946 1.00 0.00 C ATOM 62 CG ARG A 5 23.012 -31.722 48.781 1.00 0.00 C ATOM 63 CD ARG A 5 23.700 -32.447 49.936 1.00 0.00 C ATOM 64 NE ARG A 5 23.836 -33.878 49.652 1.00 0.00 N ATOM 65 CZ ARG A 5 24.704 -34.363 48.752 1.00 0.00 C ATOM 66 NH1 ARG A 5 25.442 -33.521 48.013 1.00 0.00 N ATOM 67 NH2 ARG A 5 24.737 -35.678 48.494 1.00 0.00 N ATOM 0 H ARG A 5 21.540 -28.805 48.775 1.00 0.00 H new ATOM 0 HA ARG A 5 19.964 -30.378 49.376 1.00 0.00 H new ATOM 0 HB2 ARG A 5 21.220 -32.699 49.447 1.00 0.00 H new ATOM 0 HB3 ARG A 5 21.028 -31.787 47.963 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.296 -32.182 47.834 1.00 0.00 H new ATOM 0 HG3 ARG A 5 23.346 -30.685 48.744 1.00 0.00 H new ATOM 0 HD2 ARG A 5 24.684 -32.012 50.108 1.00 0.00 H new ATOM 0 HD3 ARG A 5 23.125 -32.307 50.852 1.00 0.00 H new ATOM 0 HE ARG A 5 23.244 -34.534 50.161 1.00 0.00 H new ATOM 0 HH11 ARG A 5 25.343 -32.513 48.136 1.00 0.00 H new ATOM 0 HH12 ARG A 5 26.103 -33.888 47.328 1.00 0.00 H new ATOM 0 HH21 ARG A 5 24.102 -36.310 48.982 1.00 0.00 H new ATOM 0 HH22 ARG A 5 25.397 -36.047 47.810 1.00 0.00 H new ATOM 81 N TRP A 6 20.818 -29.876 52.070 1.00 0.00 N ATOM 82 CA TRP A 6 21.063 -30.051 53.495 1.00 0.00 C ATOM 83 C TRP A 6 20.109 -29.193 54.316 1.00 0.00 C ATOM 84 O TRP A 6 18.908 -29.208 54.032 1.00 0.00 O ATOM 85 CB TRP A 6 22.521 -29.684 53.785 1.00 0.00 C ATOM 86 CG TRP A 6 22.800 -28.212 53.859 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.157 -27.212 53.237 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.722 -27.557 54.795 1.00 0.00 C ATOM 89 NE1 TRP A 6 22.387 -26.025 53.919 1.00 0.00 N ATOM 90 CE2 TRP A 6 23.380 -26.185 54.871 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.774 -28.005 55.607 1.00 0.00 C ATOM 92 CZ2 TRP A 6 24.053 -25.304 55.727 1.00 0.00 C ATOM 93 CZ3 TRP A 6 25.446 -27.140 56.474 1.00 0.00 C ATOM 94 CH2 TRP A 6 25.103 -25.781 56.524 1.00 0.00 C ATOM 0 H TRP A 6 20.575 -28.927 51.787 1.00 0.00 H new ATOM 0 HA TRP A 6 20.886 -31.089 53.776 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.815 -30.142 54.729 1.00 0.00 H new ATOM 0 HB3 TRP A 6 23.151 -30.120 53.010 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.555 -27.314 52.346 1.00 0.00 H new ATOM 0 HE1 TRP A 6 21.891 -25.151 53.743 1.00 0.00 H new ATOM 0 HE3 TRP A 6 25.071 -29.042 55.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 23.765 -24.264 55.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.233 -27.519 57.109 1.00 0.00 H new ATOM 0 HH2 TRP A 6 25.644 -25.107 57.172 1.00 0.00 H new ATOM 105 N GLU A 7 20.544 -28.822 55.527 1.00 0.00 N ATOM 106 CA GLU A 7 19.677 -28.135 56.470 1.00 0.00 C ATOM 107 C GLU A 7 18.718 -27.229 55.695 1.00 0.00 C ATOM 108 O GLU A 7 17.509 -27.289 55.928 1.00 0.00 O ATOM 109 CB GLU A 7 20.525 -27.317 57.440 1.00 0.00 C ATOM 110 CG GLU A 7 20.954 -26.015 56.767 1.00 0.00 C ATOM 111 CD GLU A 7 19.835 -24.981 56.822 1.00 0.00 C ATOM 112 OE1 GLU A 7 18.790 -25.305 57.426 1.00 0.00 O ATOM 113 OE2 GLU A 7 20.049 -23.886 56.259 1.00 0.00 O ATOM 0 H GLU A 7 21.490 -28.989 55.869 1.00 0.00 H new ATOM 0 HA GLU A 7 19.097 -28.858 57.043 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.956 -27.101 58.344 1.00 0.00 H new ATOM 0 HB3 GLU A 7 21.402 -27.888 57.744 1.00 0.00 H new ATOM 0 HG2 GLU A 7 21.843 -25.622 57.260 1.00 0.00 H new ATOM 0 HG3 GLU A 7 21.225 -26.209 55.729 1.00 0.00 H new ATOM 120 N ALA A 8 19.199 -26.723 54.553 1.00 0.00 N ATOM 121 CA ALA A 8 18.343 -26.043 53.598 1.00 0.00 C ATOM 122 C ALA A 8 19.104 -25.848 52.283 1.00 0.00 C ATOM 123 O ALA A 8 19.165 -26.801 51.499 1.00 0.00 O ATOM 124 CB ALA A 8 17.904 -24.697 54.169 1.00 0.00 C ATOM 0 H ALA A 8 20.179 -26.776 54.276 1.00 0.00 H new ATOM 0 HA ALA A 8 17.454 -26.644 53.405 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.262 -24.189 53.450 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.355 -24.857 55.097 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.782 -24.083 54.369 1.00 0.00 H new ATOM 130 N ALA A 9 20.014 -24.867 52.283 1.00 0.00 N ATOM 131 CA ALA A 9 21.029 -24.760 51.250 1.00 0.00 C ATOM 132 C ALA A 9 21.571 -23.334 51.224 1.00 0.00 C ATOM 133 O ALA A 9 20.846 -22.403 51.579 1.00 0.00 O ATOM 134 CB ALA A 9 20.436 -25.124 49.892 1.00 0.00 C ATOM 0 H ALA A 9 20.061 -24.137 52.994 1.00 0.00 H new ATOM 0 HA ALA A 9 21.843 -25.452 51.467 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.206 -25.040 49.125 1.00 0.00 H new ATOM 0 HB2 ALA A 9 20.062 -26.147 49.921 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.616 -24.445 49.659 1.00 0.00 H new ATOM 140 N PHE A 10 22.881 -23.194 50.983 1.00 0.00 N ATOM 141 CA PHE A 10 23.555 -21.931 51.256 1.00 0.00 C ATOM 142 C PHE A 10 24.301 -21.453 50.008 1.00 0.00 C ATOM 143 O PHE A 10 23.892 -20.451 49.412 1.00 0.00 O ATOM 144 CB PHE A 10 24.541 -22.133 52.409 1.00 0.00 C ATOM 145 CG PHE A 10 24.095 -21.531 53.724 1.00 0.00 C ATOM 146 CD1 PHE A 10 23.366 -20.338 53.753 1.00 0.00 C ATOM 147 CD2 PHE A 10 24.422 -22.181 54.921 1.00 0.00 C ATOM 148 CE1 PHE A 10 22.962 -19.794 54.978 1.00 0.00 C ATOM 149 CE2 PHE A 10 24.017 -21.638 56.146 1.00 0.00 C ATOM 150 CZ PHE A 10 23.287 -20.443 56.174 1.00 0.00 C ATOM 0 H PHE A 10 23.481 -23.928 50.607 1.00 0.00 H new ATOM 0 HA PHE A 10 22.819 -21.176 51.530 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.704 -23.202 52.549 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.501 -21.698 52.131 1.00 0.00 H new ATOM 0 HD1 PHE A 10 23.115 -19.836 52.830 1.00 0.00 H new ATOM 0 HD2 PHE A 10 24.987 -23.101 54.899 1.00 0.00 H new ATOM 0 HE1 PHE A 10 22.399 -18.873 55.000 1.00 0.00 H new ATOM 0 HE2 PHE A 10 24.267 -22.140 57.069 1.00 0.00 H new ATOM 0 HZ PHE A 10 22.975 -20.023 57.119 1.00 0.00 H new ATOM 160 N ASP A 11 25.605 -21.787 49.978 1.00 0.00 N ATOM 161 CA ASP A 11 26.443 -21.378 48.859 1.00 0.00 C ATOM 162 C ASP A 11 26.536 -22.523 47.859 1.00 0.00 C ATOM 163 O ASP A 11 27.464 -22.576 47.054 1.00 0.00 O ATOM 164 CB ASP A 11 27.826 -20.991 49.380 1.00 0.00 C ATOM 165 CG ASP A 11 28.234 -19.617 48.859 1.00 0.00 C ATOM 166 OD1 ASP A 11 27.691 -19.233 47.800 1.00 0.00 O ATOM 167 OD2 ASP A 11 28.952 -18.921 49.610 1.00 0.00 O ATOM 0 H ASP A 11 26.082 -22.325 50.701 1.00 0.00 H new ATOM 0 HA ASP A 11 26.009 -20.513 48.357 1.00 0.00 H new ATOM 0 HB2 ASP A 11 27.821 -20.985 50.470 1.00 0.00 H new ATOM 0 HB3 ASP A 11 28.559 -21.736 49.069 1.00 0.00 H new ATOM 172 N LEU A 12 25.645 -23.505 48.005 1.00 0.00 N ATOM 173 CA LEU A 12 25.720 -24.732 47.232 1.00 0.00 C ATOM 174 C LEU A 12 24.342 -24.996 46.617 1.00 0.00 C ATOM 175 O LEU A 12 24.111 -24.546 45.489 1.00 0.00 O ATOM 176 CB LEU A 12 26.122 -25.874 48.160 1.00 0.00 C ATOM 177 CG LEU A 12 27.461 -25.562 48.822 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.917 -26.779 49.626 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.506 -25.239 47.762 1.00 0.00 C ATOM 0 H LEU A 12 24.861 -23.468 48.657 1.00 0.00 H new ATOM 0 HA LEU A 12 26.460 -24.650 46.436 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.356 -26.021 48.921 1.00 0.00 H new ATOM 0 HB3 LEU A 12 26.194 -26.804 47.596 1.00 0.00 H new ATOM 0 HG LEU A 12 27.344 -24.701 49.481 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.874 -26.563 50.102 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.175 -27.009 50.391 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.028 -27.634 48.960 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.458 -25.018 48.245 1.00 0.00 H new ATOM 0 HD22 LEU A 12 28.626 -26.094 47.097 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.183 -24.373 47.184 1.00 0.00 H new ATOM 191 N ASP A 13 23.358 -25.193 47.504 1.00 0.00 N ATOM 192 CA ASP A 13 21.967 -25.280 47.091 1.00 0.00 C ATOM 193 C ASP A 13 21.876 -26.065 45.788 1.00 0.00 C ATOM 194 O ASP A 13 21.550 -25.499 44.746 1.00 0.00 O ATOM 195 CB ASP A 13 21.406 -23.867 46.941 1.00 0.00 C ATOM 196 CG ASP A 13 19.899 -23.900 46.730 1.00 0.00 C ATOM 197 OD1 ASP A 13 19.374 -25.022 46.558 1.00 0.00 O ATOM 198 OD2 ASP A 13 19.295 -22.807 46.778 1.00 0.00 O ATOM 0 H ASP A 13 23.507 -25.294 48.508 1.00 0.00 H new ATOM 0 HA ASP A 13 21.374 -25.805 47.840 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.640 -23.282 47.831 1.00 0.00 H new ATOM 0 HB3 ASP A 13 21.884 -23.369 46.098 1.00 0.00 H new