USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 LYS N :NH3+ -135:sc= -0.533 (180deg=-0.976) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.445 1.802 -2.192 1.00 74.52 N ATOM 2 CA LYS A 1 2.144 0.555 -1.904 1.00 0.14 C ATOM 3 C LYS A 1 3.585 0.825 -1.482 1.00 71.21 C ATOM 4 O LYS A 1 4.505 0.118 -1.895 1.00 12.41 O ATOM 5 CB LYS A 1 2.123 -0.361 -3.129 1.00 60.12 C ATOM 6 CG LYS A 1 0.752 -0.487 -3.771 1.00 43.54 C ATOM 7 CD LYS A 1 0.397 -1.938 -4.049 1.00 44.43 C ATOM 8 CE LYS A 1 -0.661 -2.447 -3.084 1.00 35.33 C ATOM 9 NZ LYS A 1 -0.129 -2.586 -1.700 1.00 14.02 N ATOM 0 H1 LYS A 1 0.503 1.782 -1.751 1.00 74.52 H new ATOM 0 H2 LYS A 1 1.989 2.601 -1.809 1.00 74.52 H new ATOM 0 H3 LYS A 1 1.343 1.913 -3.221 1.00 74.52 H new ATOM 0 HA LYS A 1 1.629 0.061 -1.080 1.00 0.14 H new ATOM 0 HB2 LYS A 1 2.828 0.019 -3.869 1.00 60.12 H new ATOM 0 HB3 LYS A 1 2.471 -1.352 -2.837 1.00 60.12 H new ATOM 0 HG2 LYS A 1 0.001 -0.047 -3.115 1.00 43.54 H new ATOM 0 HG3 LYS A 1 0.732 0.078 -4.703 1.00 43.54 H new ATOM 0 HD2 LYS A 1 0.035 -2.035 -5.072 1.00 44.43 H new ATOM 0 HD3 LYS A 1 1.292 -2.555 -3.968 1.00 44.43 H new ATOM 0 HE2 LYS A 1 -1.509 -1.762 -3.080 1.00 35.33 H new ATOM 0 HE3 LYS A 1 -1.033 -3.412 -3.429 1.00 35.33 H new ATOM 0 HZ1 LYS A 1 -0.881 -2.935 -1.072 1.00 14.02 H new ATOM 0 HZ2 LYS A 1 0.664 -3.259 -1.699 1.00 14.02 H new ATOM 0 HZ3 LYS A 1 0.202 -1.660 -1.361 1.00 14.02 H new ATOM 23 N ARG A 2 3.773 1.850 -0.657 1.00 64.41 N ATOM 24 CA ARG A 2 5.102 2.212 -0.180 1.00 25.33 C ATOM 25 C ARG A 2 5.299 1.772 1.268 1.00 33.32 C ATOM 26 O ARG A 2 4.342 1.520 2.001 1.00 2.45 O ATOM 27 CB ARG A 2 5.316 3.722 -0.298 1.00 65.35 C ATOM 28 CG ARG A 2 5.975 4.143 -1.602 1.00 71.11 C ATOM 29 CD ARG A 2 5.189 5.247 -2.292 1.00 2.33 C ATOM 30 NE ARG A 2 4.102 4.717 -3.110 1.00 63.42 N ATOM 31 CZ ARG A 2 4.288 4.125 -4.285 1.00 44.10 C ATOM 32 NH1 ARG A 2 5.513 3.989 -4.776 1.00 15.10 N ATOM 33 NH2 ARG A 2 3.249 3.668 -4.971 1.00 32.30 N ATOM 0 H ARG A 2 3.022 2.444 -0.305 1.00 64.41 H new ATOM 0 HA ARG A 2 5.835 1.698 -0.801 1.00 25.33 H new ATOM 0 HB2 ARG A 2 4.353 4.225 -0.208 1.00 65.35 H new ATOM 0 HB3 ARG A 2 5.931 4.060 0.536 1.00 65.35 H new ATOM 0 HG2 ARG A 2 6.990 4.487 -1.404 1.00 71.11 H new ATOM 0 HG3 ARG A 2 6.054 3.282 -2.266 1.00 71.11 H new ATOM 0 HD2 ARG A 2 4.781 5.924 -1.542 1.00 2.33 H new ATOM 0 HD3 ARG A 2 5.861 5.833 -2.919 1.00 2.33 H new ATOM 0 HE ARG A 2 3.148 4.806 -2.761 1.00 63.42 H new ATOM 0 HH11 ARG A 2 6.315 4.339 -4.251 1.00 15.10 H new ATOM 0 HH12 ARG A 2 5.653 3.534 -5.678 1.00 15.10 H new ATOM 0 HH21 ARG A 2 2.306 3.771 -4.597 1.00 32.30 H new ATOM 0 HH22 ARG A 2 3.393 3.214 -5.873 1.00 32.30 H new ATOM 47 N PRO A 3 6.568 1.675 1.691 1.00 40.22 N ATOM 48 CA PRO A 3 6.920 1.265 3.054 1.00 54.54 C ATOM 49 C PRO A 3 6.552 2.322 4.090 1.00 52.03 C ATOM 50 O PRO A 3 6.232 3.464 3.760 1.00 2.42 O ATOM 51 CB PRO A 3 8.438 1.086 2.989 1.00 24.42 C ATOM 52 CG PRO A 3 8.878 1.970 1.874 1.00 13.41 C ATOM 53 CD PRO A 3 7.758 1.959 0.871 1.00 53.32 C ATOM 0 HA PRO A 3 6.384 0.367 3.361 1.00 54.54 H new ATOM 0 HB2 PRO A 3 8.910 1.370 3.929 1.00 24.42 H new ATOM 0 HB3 PRO A 3 8.706 0.047 2.799 1.00 24.42 H new ATOM 0 HG2 PRO A 3 9.072 2.981 2.231 1.00 13.41 H new ATOM 0 HG3 PRO A 3 9.804 1.606 1.429 1.00 13.41 H new ATOM 0 HD2 PRO A 3 7.671 2.915 0.355 1.00 53.32 H new ATOM 0 HD3 PRO A 3 7.911 1.197 0.107 1.00 53.32 H new ATOM 61 N PRO A 4 6.598 1.935 5.373 1.00 34.31 N ATOM 62 CA PRO A 4 6.273 2.835 6.484 1.00 62.23 C ATOM 63 C PRO A 4 7.323 3.924 6.673 1.00 65.01 C ATOM 64 O PRO A 4 8.519 3.682 6.512 1.00 71.11 O ATOM 65 CB PRO A 4 6.244 1.903 7.698 1.00 12.51 C ATOM 66 CG PRO A 4 7.128 0.765 7.324 1.00 64.23 C ATOM 67 CD PRO A 4 6.970 0.588 5.839 1.00 42.32 C ATOM 0 HA PRO A 4 5.337 3.369 6.317 1.00 62.23 H new ATOM 0 HB2 PRO A 4 6.607 2.408 8.593 1.00 12.51 H new ATOM 0 HB3 PRO A 4 5.231 1.563 7.912 1.00 12.51 H new ATOM 0 HG2 PRO A 4 8.166 0.975 7.584 1.00 64.23 H new ATOM 0 HG3 PRO A 4 6.843 -0.142 7.858 1.00 64.23 H new ATOM 0 HD2 PRO A 4 7.894 0.243 5.375 1.00 42.32 H new ATOM 0 HD3 PRO A 4 6.200 -0.146 5.601 1.00 42.32 H new ATOM 75 N GLY A 5 6.869 5.125 7.016 1.00 13.43 N ATOM 76 CA GLY A 5 7.783 6.234 7.222 1.00 33.42 C ATOM 77 C GLY A 5 7.881 7.137 6.009 1.00 13.31 C ATOM 78 O GLY A 5 8.298 8.291 6.117 1.00 33.42 O ATOM 0 H GLY A 5 5.884 5.350 7.155 1.00 13.43 H new ATOM 0 HA2 GLY A 5 7.452 6.819 8.081 1.00 33.42 H new ATOM 0 HA3 GLY A 5 8.773 5.845 7.463 1.00 33.42 H new ATOM 82 N PHE A 6 7.497 6.613 4.850 1.00 63.31 N ATOM 83 CA PHE A 6 7.546 7.379 3.610 1.00 4.23 C ATOM 84 C PHE A 6 6.591 8.568 3.668 1.00 62.34 C ATOM 85 O PHE A 6 5.484 8.463 4.195 1.00 73.15 O ATOM 86 CB PHE A 6 7.196 6.485 2.419 1.00 53.51 C ATOM 87 CG PHE A 6 7.717 7.002 1.108 1.00 21.34 C ATOM 88 CD1 PHE A 6 7.109 8.077 0.481 1.00 72.22 C ATOM 89 CD2 PHE A 6 8.815 6.412 0.504 1.00 63.53 C ATOM 90 CE1 PHE A 6 7.586 8.555 -0.725 1.00 62.42 C ATOM 91 CE2 PHE A 6 9.297 6.885 -0.702 1.00 4.22 C ATOM 92 CZ PHE A 6 8.681 7.957 -1.318 1.00 4.24 C ATOM 0 H PHE A 6 7.148 5.660 4.743 1.00 63.31 H new ATOM 0 HA PHE A 6 8.561 7.757 3.485 1.00 4.23 H new ATOM 0 HB2 PHE A 6 7.599 5.487 2.593 1.00 53.51 H new ATOM 0 HB3 PHE A 6 6.112 6.385 2.356 1.00 53.51 H new ATOM 0 HD1 PHE A 6 6.252 8.547 0.940 1.00 72.22 H new ATOM 0 HD2 PHE A 6 9.300 5.573 0.981 1.00 63.53 H new ATOM 0 HE1 PHE A 6 7.103 9.395 -1.203 1.00 62.42 H new ATOM 0 HE2 PHE A 6 10.155 6.417 -1.162 1.00 4.22 H new ATOM 0 HZ PHE A 6 9.055 8.327 -2.261 1.00 4.24 H new ATOM 102 N SER A 7 7.029 9.698 3.122 1.00 71.12 N ATOM 103 CA SER A 7 6.216 10.908 3.114 1.00 15.21 C ATOM 104 C SER A 7 5.918 11.354 1.686 1.00 61.34 C ATOM 105 O SER A 7 6.598 10.969 0.734 1.00 51.12 O ATOM 106 CB SER A 7 6.926 12.030 3.873 1.00 43.51 C ATOM 107 OG SER A 7 6.520 12.066 5.230 1.00 73.40 O ATOM 0 H SER A 7 7.942 9.801 2.680 1.00 71.12 H new ATOM 0 HA SER A 7 5.272 10.684 3.610 1.00 15.21 H new ATOM 0 HB2 SER A 7 8.005 11.885 3.817 1.00 43.51 H new ATOM 0 HB3 SER A 7 6.708 12.987 3.400 1.00 43.51 H new ATOM 0 HG SER A 7 6.990 12.791 5.693 1.00 73.40 H new ATOM 113 N PRO A 8 4.877 12.185 1.531 1.00 51.03 N ATOM 114 CA PRO A 8 4.465 12.702 0.222 1.00 13.24 C ATOM 115 C PRO A 8 5.469 13.696 -0.351 1.00 22.02 C ATOM 116 O PRO A 8 6.069 14.481 0.384 1.00 64.22 O ATOM 117 CB PRO A 8 3.134 13.398 0.519 1.00 30.03 C ATOM 118 CG PRO A 8 3.212 13.766 1.961 1.00 62.12 C ATOM 119 CD PRO A 8 4.022 12.685 2.621 1.00 62.52 C ATOM 0 HA PRO A 8 4.391 11.911 -0.524 1.00 13.24 H new ATOM 0 HB2 PRO A 8 3.000 14.280 -0.108 1.00 30.03 H new ATOM 0 HB3 PRO A 8 2.290 12.737 0.324 1.00 30.03 H new ATOM 0 HG2 PRO A 8 3.683 14.740 2.090 1.00 62.12 H new ATOM 0 HG3 PRO A 8 2.217 13.832 2.401 1.00 62.12 H new ATOM 0 HD2 PRO A 8 4.614 13.075 3.449 1.00 62.52 H new ATOM 0 HD3 PRO A 8 3.387 11.898 3.027 1.00 62.52 H new ATOM 127 N PHE A 9 5.647 13.658 -1.667 1.00 64.51 N ATOM 128 CA PHE A 9 6.580 14.555 -2.339 1.00 21.11 C ATOM 129 C PHE A 9 6.347 14.552 -3.847 1.00 23.31 C ATOM 130 O PHE A 9 5.904 15.547 -4.418 1.00 54.11 O ATOM 131 CB PHE A 9 8.023 14.147 -2.033 1.00 52.24 C ATOM 132 CG PHE A 9 8.985 15.301 -2.035 1.00 70.55 C ATOM 133 CD1 PHE A 9 8.824 16.356 -1.152 1.00 72.05 C ATOM 134 CD2 PHE A 9 10.050 15.329 -2.921 1.00 43.50 C ATOM 135 CE1 PHE A 9 9.708 17.419 -1.152 1.00 34.25 C ATOM 136 CE2 PHE A 9 10.937 16.389 -2.924 1.00 44.24 C ATOM 137 CZ PHE A 9 10.765 17.436 -2.040 1.00 22.35 C ATOM 0 H PHE A 9 5.157 13.015 -2.290 1.00 64.51 H new ATOM 0 HA PHE A 9 6.408 15.564 -1.965 1.00 21.11 H new ATOM 0 HB2 PHE A 9 8.055 13.659 -1.059 1.00 52.24 H new ATOM 0 HB3 PHE A 9 8.348 13.412 -2.769 1.00 52.24 H new ATOM 0 HD1 PHE A 9 7.999 16.348 -0.456 1.00 72.05 H new ATOM 0 HD2 PHE A 9 10.188 14.514 -3.616 1.00 43.50 H new ATOM 0 HE1 PHE A 9 9.572 18.235 -0.458 1.00 34.25 H new ATOM 0 HE2 PHE A 9 11.765 16.398 -3.618 1.00 44.24 H new ATOM 0 HZ PHE A 9 11.456 18.266 -2.043 1.00 22.35 H new TER 147 PHE A 9