USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 2.331 3.300 -1.397 1.00 0.00 N ATOM 2 CA GLY A 11 1.904 1.885 -1.360 1.00 0.00 C ATOM 3 C GLY A 11 1.207 1.463 -2.635 1.00 0.00 C ATOM 4 O GLY A 11 -0.002 1.223 -2.643 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.774 1.249 -1.196 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.234 1.732 -0.514 1.00 0.00 H new ATOM 10 N PHE A 12 1.965 1.378 -3.715 1.00 0.00 N ATOM 11 CA PHE A 12 1.427 0.991 -5.008 1.00 0.00 C ATOM 12 C PHE A 12 2.231 -0.146 -5.619 1.00 0.00 C ATOM 13 O PHE A 12 3.461 -0.142 -5.582 1.00 0.00 O ATOM 14 CB PHE A 12 1.401 2.195 -5.969 1.00 0.00 C ATOM 15 CG PHE A 12 0.155 3.037 -5.872 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.226 3.616 -4.670 1.00 0.00 C ATOM 17 CD2 PHE A 12 -0.643 3.239 -6.987 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.375 4.372 -4.583 1.00 0.00 C ATOM 19 CE2 PHE A 12 -1.793 3.998 -6.904 1.00 0.00 C ATOM 20 CZ PHE A 12 -2.159 4.561 -5.697 1.00 0.00 C ATOM 0 H PHE A 12 2.966 1.574 -3.721 1.00 0.00 H new ATOM 0 HA PHE A 12 0.406 0.644 -4.851 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.268 2.825 -5.768 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.501 1.831 -6.992 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.386 3.472 -3.792 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.362 2.797 -7.932 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.660 4.816 -3.640 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.405 4.151 -7.781 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.062 5.150 -5.628 1.00 0.00 H new ATOM 30 N ARG A 13 1.525 -1.112 -6.179 1.00 0.00 N ATOM 31 CA ARG A 13 2.147 -2.266 -6.850 1.00 0.00 C ATOM 32 C ARG A 13 1.437 -2.461 -8.188 1.00 0.00 C ATOM 33 O ARG A 13 0.440 -1.794 -8.450 1.00 0.00 O ATOM 34 CB ARG A 13 2.043 -3.606 -6.033 1.00 0.00 C ATOM 35 CG ARG A 13 3.030 -3.833 -4.826 1.00 0.00 C ATOM 36 CD ARG A 13 2.926 -2.814 -3.674 1.00 0.00 C ATOM 37 NE ARG A 13 1.705 -2.955 -2.850 1.00 0.00 N ATOM 38 CZ ARG A 13 1.500 -2.312 -1.700 1.00 0.00 C ATOM 39 NH1 ARG A 13 2.447 -1.532 -1.190 1.00 0.00 N ATOM 40 NH2 ARG A 13 0.356 -2.469 -1.052 1.00 0.00 N ATOM 0 H ARG A 13 0.505 -1.129 -6.188 1.00 0.00 H new ATOM 0 HA ARG A 13 3.209 -2.048 -6.960 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.026 -3.680 -5.647 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.180 -4.431 -6.732 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.856 -4.830 -4.421 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.051 -3.818 -5.208 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.800 -2.919 -3.031 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.956 -1.807 -4.090 1.00 0.00 H new ATOM 0 HE ARG A 13 0.974 -3.584 -3.183 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.336 -1.423 -1.679 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.285 -1.042 -0.310 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.366 -3.081 -1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.197 -1.978 -0.172 1.00 0.00 H new ATOM 54 N SER A 14 1.931 -3.348 -9.035 1.00 0.00 N ATOM 55 CA SER A 14 1.288 -3.580 -10.302 1.00 0.00 C ATOM 56 C SER A 14 0.686 -4.989 -10.343 1.00 0.00 C ATOM 57 O SER A 14 1.350 -5.964 -9.978 1.00 0.00 O ATOM 58 CB SER A 14 2.279 -3.378 -11.448 1.00 0.00 C ATOM 59 OG SER A 14 2.821 -2.061 -11.425 1.00 0.00 O ATOM 0 H SER A 14 2.765 -3.910 -8.865 1.00 0.00 H new ATOM 0 HA SER A 14 0.479 -2.859 -10.421 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.084 -4.108 -11.371 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.780 -3.554 -12.401 1.00 0.00 H new ATOM 0 HG SER A 14 3.454 -1.955 -12.166 1.00 0.00 H new ATOM 65 N PRO A 15 -0.589 -5.118 -10.760 1.00 0.00 N ATOM 66 CA PRO A 15 -1.432 -3.991 -11.148 1.00 0.00 C ATOM 67 C PRO A 15 -2.304 -3.472 -9.992 1.00 0.00 C ATOM 68 O PRO A 15 -3.030 -2.493 -10.147 1.00 0.00 O ATOM 69 CB PRO A 15 -2.314 -4.618 -12.221 1.00 0.00 C ATOM 70 CG PRO A 15 -2.503 -6.035 -11.776 1.00 0.00 C ATOM 71 CD PRO A 15 -1.298 -6.398 -10.928 1.00 0.00 C ATOM 0 HA PRO A 15 -0.851 -3.126 -11.468 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.268 -4.098 -12.303 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.840 -4.570 -13.201 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.424 -6.139 -11.202 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.585 -6.701 -12.635 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.597 -6.819 -9.968 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.671 -7.141 -11.421 1.00 0.00 H new ATOM 79 N CYS A 16 -2.222 -4.122 -8.842 1.00 0.00 N ATOM 80 CA CYS A 16 -3.069 -3.727 -7.693 1.00 0.00 C ATOM 81 C CYS A 16 -2.269 -2.955 -6.644 1.00 0.00 C ATOM 82 O CYS A 16 -1.312 -3.490 -6.079 1.00 0.00 O ATOM 83 CB CYS A 16 -3.749 -4.952 -7.013 1.00 0.00 C ATOM 84 SG CYS A 16 -4.237 -6.293 -8.155 1.00 0.00 S ATOM 0 H CYS A 16 -1.598 -4.909 -8.666 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.845 -3.081 -8.102 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.067 -5.360 -6.267 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.635 -4.608 -6.480 1.00 0.00 H new ATOM 89 N PRO A 17 -2.626 -1.677 -6.363 1.00 0.00 N ATOM 90 CA PRO A 17 -3.694 -0.933 -7.043 1.00 0.00 C ATOM 91 C PRO A 17 -3.113 0.019 -8.115 1.00 0.00 C ATOM 92 O PRO A 17 -1.897 0.105 -8.267 1.00 0.00 O ATOM 93 CB PRO A 17 -4.264 -0.125 -5.878 1.00 0.00 C ATOM 94 CG PRO A 17 -3.069 0.216 -5.040 1.00 0.00 C ATOM 95 CD PRO A 17 -2.027 -0.857 -5.298 1.00 0.00 C ATOM 0 HA PRO A 17 -4.413 -1.561 -7.568 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.773 0.773 -6.229 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.994 -0.704 -5.312 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.682 1.201 -5.302 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.335 0.249 -3.984 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.077 -0.425 -5.612 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.829 -1.446 -4.403 1.00 0.00 H new ATOM 103 N PRO A 18 -3.959 0.753 -8.873 1.00 0.00 N ATOM 104 CA PRO A 18 -5.410 0.691 -8.800 1.00 0.00 C ATOM 105 C PRO A 18 -6.023 -0.040 -10.006 1.00 0.00 C ATOM 106 O PRO A 18 -7.210 0.098 -10.286 1.00 0.00 O ATOM 107 CB PRO A 18 -5.752 2.169 -8.880 1.00 0.00 C ATOM 108 CG PRO A 18 -4.756 2.714 -9.873 1.00 0.00 C ATOM 109 CD PRO A 18 -3.548 1.788 -9.830 1.00 0.00 C ATOM 0 HA PRO A 18 -5.779 0.158 -7.924 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.777 2.325 -9.215 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.656 2.655 -7.909 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.185 2.745 -10.875 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.471 3.734 -9.616 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.328 1.366 -10.811 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.651 2.310 -9.499 1.00 0.00 H new ATOM 117 N PHE A 19 -5.212 -0.817 -10.706 1.00 0.00 N ATOM 118 CA PHE A 19 -5.661 -1.520 -11.908 1.00 0.00 C ATOM 119 C PHE A 19 -6.021 -2.965 -11.583 1.00 0.00 C ATOM 120 O PHE A 19 -5.784 -3.871 -12.384 1.00 0.00 O ATOM 121 CB PHE A 19 -4.559 -1.500 -12.977 1.00 0.00 C ATOM 122 CG PHE A 19 -4.003 -0.136 -13.265 1.00 0.00 C ATOM 123 CD1 PHE A 19 -2.711 0.190 -12.886 1.00 0.00 C ATOM 124 CD2 PHE A 19 -4.767 0.818 -13.910 1.00 0.00 C ATOM 125 CE1 PHE A 19 -2.193 1.443 -13.146 1.00 0.00 C ATOM 126 CE2 PHE A 19 -4.256 2.073 -14.174 1.00 0.00 C ATOM 127 CZ PHE A 19 -2.967 2.385 -13.791 1.00 0.00 C ATOM 0 H PHE A 19 -4.234 -0.980 -10.465 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.546 -1.010 -12.288 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.746 -2.151 -12.656 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.957 -1.920 -13.901 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.102 -0.545 -12.381 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.776 0.579 -14.211 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.184 1.685 -12.845 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.864 2.809 -14.679 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.565 3.366 -13.996 1.00 0.00 H new ATOM 137 N CYS A 20 -6.607 -3.181 -10.426 1.00 0.00 N ATOM 138 CA CYS A 20 -6.943 -4.522 -10.005 1.00 0.00 C ATOM 139 C CYS A 20 -8.381 -4.866 -10.387 1.00 0.00 C ATOM 140 O CYS A 20 -9.301 -4.757 -9.571 1.00 0.00 O ATOM 141 CB CYS A 20 -6.741 -4.668 -8.503 1.00 0.00 C ATOM 142 SG CYS A 20 -6.259 -6.339 -7.987 1.00 0.00 S ATOM 0 H CYS A 20 -6.860 -2.448 -9.763 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.280 -5.220 -10.517 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.976 -3.963 -8.179 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.664 -4.393 -7.993 1.00 0.00 H new HETATM 147 N NH2 A 21 -8.576 -5.278 -11.628 1.00 0.00 N TER 150 NH2 A 21