USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 hydrogens (2 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 14 SER OG : rot -48:sc= 0.589 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -0.170 0.938 -2.227 1.00 0.00 N ATOM 2 CA GLY A 11 0.967 1.230 -3.117 1.00 0.00 C ATOM 3 C GLY A 11 2.236 0.576 -2.631 1.00 0.00 C ATOM 4 O GLY A 11 2.482 0.523 -1.425 1.00 0.00 O ATOM 0 HA2 GLY A 11 0.740 0.881 -4.124 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.114 2.308 -3.179 1.00 0.00 H new ATOM 10 N PHE A 12 3.047 0.072 -3.556 1.00 0.00 N ATOM 11 CA PHE A 12 4.299 -0.582 -3.180 1.00 0.00 C ATOM 12 C PHE A 12 5.428 0.432 -3.074 1.00 0.00 C ATOM 13 O PHE A 12 5.246 1.609 -3.390 1.00 0.00 O ATOM 14 CB PHE A 12 4.677 -1.701 -4.168 1.00 0.00 C ATOM 15 CG PHE A 12 3.709 -2.862 -4.176 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.588 -2.860 -4.997 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.925 -3.958 -3.354 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.711 -3.927 -4.995 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.048 -5.025 -3.351 1.00 0.00 C ATOM 20 CZ PHE A 12 1.941 -5.008 -4.171 1.00 0.00 C ATOM 0 H PHE A 12 2.865 0.102 -4.559 1.00 0.00 H new ATOM 0 HA PHE A 12 4.144 -1.039 -2.202 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.735 -1.282 -5.172 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.672 -2.071 -3.920 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.401 -2.015 -5.643 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.790 -3.977 -2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.844 -3.914 -5.639 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.230 -5.872 -2.706 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.254 -5.841 -4.168 1.00 0.00 H new ATOM 30 N ARG A 13 6.584 -0.020 -2.607 1.00 0.00 N ATOM 31 CA ARG A 13 7.750 0.850 -2.464 1.00 0.00 C ATOM 32 C ARG A 13 8.162 1.447 -3.810 1.00 0.00 C ATOM 33 O ARG A 13 8.499 0.722 -4.750 1.00 0.00 O ATOM 34 CB ARG A 13 8.921 0.081 -1.842 1.00 0.00 C ATOM 35 CG ARG A 13 10.205 0.879 -1.739 1.00 0.00 C ATOM 36 CD ARG A 13 11.301 0.068 -1.080 1.00 0.00 C ATOM 37 NE ARG A 13 11.897 -0.933 -1.981 1.00 0.00 N ATOM 38 CZ ARG A 13 12.948 -1.695 -1.665 1.00 0.00 C ATOM 39 NH1 ARG A 13 13.537 -1.567 -0.479 1.00 0.00 N ATOM 40 NH2 ARG A 13 13.409 -2.585 -2.537 1.00 0.00 N ATOM 0 H ARG A 13 6.742 -0.986 -2.319 1.00 0.00 H new ATOM 0 HA ARG A 13 7.476 1.670 -1.800 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.633 -0.253 -0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 13 9.109 -0.814 -2.435 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.525 1.188 -2.734 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.026 1.788 -1.165 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.082 0.742 -0.727 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.895 -0.436 -0.203 1.00 0.00 H new ATOM 0 HE ARG A 13 11.481 -1.052 -2.905 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.186 -0.885 0.194 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.339 -2.151 -0.242 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.961 -2.686 -3.448 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.211 -3.167 -2.296 1.00 0.00 H new ATOM 54 N SER A 14 8.126 2.760 -3.892 1.00 0.00 N ATOM 55 CA SER A 14 8.467 3.465 -5.108 1.00 0.00 C ATOM 56 C SER A 14 9.993 3.570 -5.264 1.00 0.00 C ATOM 57 O SER A 14 10.718 3.658 -4.270 1.00 0.00 O ATOM 58 CB SER A 14 7.830 4.854 -5.080 1.00 0.00 C ATOM 59 OG SER A 14 6.447 4.764 -4.743 1.00 0.00 O ATOM 0 H SER A 14 7.860 3.368 -3.118 1.00 0.00 H new ATOM 0 HA SER A 14 8.083 2.911 -5.965 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.347 5.483 -4.355 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.943 5.332 -6.053 1.00 0.00 H new ATOM 0 HG SER A 14 6.021 4.073 -5.292 1.00 0.00 H new ATOM 65 N PRO A 15 10.503 3.541 -6.513 1.00 0.00 N ATOM 66 CA PRO A 15 9.674 3.404 -7.715 1.00 0.00 C ATOM 67 C PRO A 15 9.079 1.993 -7.852 1.00 0.00 C ATOM 68 O PRO A 15 9.790 0.988 -7.753 1.00 0.00 O ATOM 69 CB PRO A 15 10.650 3.690 -8.860 1.00 0.00 C ATOM 70 CG PRO A 15 11.993 3.355 -8.313 1.00 0.00 C ATOM 71 CD PRO A 15 11.937 3.650 -6.840 1.00 0.00 C ATOM 0 HA PRO A 15 8.815 4.075 -7.697 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.419 3.085 -9.737 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.599 4.734 -9.171 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.234 2.307 -8.490 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.769 3.947 -8.798 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.533 2.940 -6.267 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.324 4.644 -6.616 1.00 0.00 H new ATOM 79 N CYS A 16 7.783 1.931 -8.063 1.00 0.00 N ATOM 80 CA CYS A 16 7.083 0.675 -8.192 1.00 0.00 C ATOM 81 C CYS A 16 6.537 0.522 -9.632 1.00 0.00 C ATOM 82 O CYS A 16 5.711 1.324 -10.065 1.00 0.00 O ATOM 83 CB CYS A 16 5.940 0.659 -7.170 1.00 0.00 C ATOM 84 SG CYS A 16 5.293 2.331 -6.778 1.00 0.00 S ATOM 0 H CYS A 16 7.185 2.753 -8.150 1.00 0.00 H new ATOM 0 HA CYS A 16 7.756 -0.160 -8.000 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.127 0.043 -7.554 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.290 0.188 -6.251 1.00 0.00 H new ATOM 89 N ALA A 17 6.998 -0.498 -10.381 1.00 0.00 N ATOM 90 CA ALA A 17 6.569 -0.670 -11.751 1.00 0.00 C ATOM 91 C ALA A 17 6.131 -2.108 -12.021 1.00 0.00 C ATOM 92 O ALA A 17 6.655 -3.049 -11.422 1.00 0.00 O ATOM 93 CB ALA A 17 7.691 -0.272 -12.702 1.00 0.00 C ATOM 0 H ALA A 17 7.660 -1.200 -10.050 1.00 0.00 H new ATOM 0 HA ALA A 17 5.708 -0.023 -11.920 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.359 -0.405 -13.732 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.954 0.773 -12.537 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.563 -0.899 -12.518 1.00 0.00 H new ATOM 99 N PRO A 18 5.151 -2.291 -12.922 1.00 0.00 N ATOM 100 CA PRO A 18 4.476 -1.190 -13.597 1.00 0.00 C ATOM 101 C PRO A 18 3.288 -0.671 -12.786 1.00 0.00 C ATOM 102 O PRO A 18 2.793 0.435 -13.012 1.00 0.00 O ATOM 103 CB PRO A 18 3.986 -1.822 -14.915 1.00 0.00 C ATOM 104 CG PRO A 18 4.325 -3.288 -14.831 1.00 0.00 C ATOM 105 CD PRO A 18 4.660 -3.579 -13.392 1.00 0.00 C ATOM 0 HA PRO A 18 5.132 -0.332 -13.741 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.913 -1.677 -15.041 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.473 -1.359 -15.773 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.485 -3.898 -15.163 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.168 -3.527 -15.479 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.787 -3.911 -12.830 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.415 -4.360 -13.300 1.00 0.00 H new ATOM 113 N PHE A 19 2.847 -1.476 -11.839 1.00 0.00 N ATOM 114 CA PHE A 19 1.711 -1.131 -11.012 1.00 0.00 C ATOM 115 C PHE A 19 2.183 -0.888 -9.595 1.00 0.00 C ATOM 116 O PHE A 19 3.191 -1.450 -9.168 1.00 0.00 O ATOM 117 CB PHE A 19 0.673 -2.259 -11.038 1.00 0.00 C ATOM 118 CG PHE A 19 0.577 -2.949 -12.370 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.836 -4.305 -12.477 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.252 -2.240 -13.517 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.774 -4.941 -13.697 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.188 -2.872 -14.741 1.00 0.00 C ATOM 123 CZ PHE A 19 0.452 -4.225 -14.833 1.00 0.00 C ATOM 0 H PHE A 19 3.264 -2.382 -11.623 1.00 0.00 H new ATOM 0 HA PHE A 19 1.244 -0.226 -11.399 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.926 -2.994 -10.274 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.303 -1.851 -10.777 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.090 -4.871 -11.593 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.047 -1.182 -13.451 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.977 -6.000 -13.765 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.068 -2.310 -15.627 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.407 -4.721 -15.791 1.00 0.00 H new ATOM 133 N CYS A 20 1.483 -0.052 -8.876 1.00 0.00 N ATOM 134 CA CYS A 20 1.860 0.263 -7.533 1.00 0.00 C ATOM 135 C CYS A 20 0.659 0.145 -6.604 1.00 0.00 C ATOM 136 O CYS A 20 0.110 1.147 -6.150 1.00 0.00 O ATOM 137 CB CYS A 20 2.444 1.669 -7.482 1.00 0.00 C ATOM 138 SG CYS A 20 3.448 2.003 -6.011 1.00 0.00 S ATOM 0 H CYS A 20 0.643 0.424 -9.205 1.00 0.00 H new ATOM 0 HA CYS A 20 2.618 -0.445 -7.198 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.056 1.829 -8.370 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.628 2.391 -7.523 1.00 0.00 H new HETATM 143 N NH2 A 21 0.254 -1.073 -6.318 1.00 0.00 N TER 146 NH2 A 21