USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.248 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.681 0.400 0.713 1.00 30.43 N ATOM 2 CA LYS A 1 1.377 0.197 -0.552 1.00 4.53 C ATOM 3 C LYS A 1 2.884 0.355 -0.374 1.00 62.54 C ATOM 4 O LYS A 1 3.649 -0.577 -0.626 1.00 34.24 O ATOM 5 CB LYS A 1 0.870 1.190 -1.601 1.00 25.32 C ATOM 6 CG LYS A 1 0.629 0.564 -2.963 1.00 60.35 C ATOM 7 CD LYS A 1 1.461 1.237 -4.042 1.00 23.02 C ATOM 8 CE LYS A 1 1.440 0.443 -5.339 1.00 42.21 C ATOM 9 NZ LYS A 1 0.169 0.639 -6.089 1.00 13.51 N ATOM 0 H1 LYS A 1 -0.343 0.288 0.568 1.00 30.43 H new ATOM 0 H2 LYS A 1 1.011 -0.300 1.407 1.00 30.43 H new ATOM 0 H3 LYS A 1 0.877 1.358 1.067 1.00 30.43 H new ATOM 0 HA LYS A 1 1.173 -0.818 -0.893 1.00 4.53 H new ATOM 0 HB2 LYS A 1 -0.058 1.638 -1.247 1.00 25.32 H new ATOM 0 HB3 LYS A 1 1.594 1.998 -1.705 1.00 25.32 H new ATOM 0 HG2 LYS A 1 0.872 -0.498 -2.924 1.00 60.35 H new ATOM 0 HG3 LYS A 1 -0.428 0.640 -3.217 1.00 60.35 H new ATOM 0 HD2 LYS A 1 1.079 2.242 -4.223 1.00 23.02 H new ATOM 0 HD3 LYS A 1 2.489 1.344 -3.696 1.00 23.02 H new ATOM 0 HE2 LYS A 1 2.281 0.746 -5.964 1.00 42.21 H new ATOM 0 HE3 LYS A 1 1.572 -0.616 -5.118 1.00 42.21 H new ATOM 0 HZ1 LYS A 1 0.194 0.081 -6.966 1.00 13.51 H new ATOM 0 HZ2 LYS A 1 -0.632 0.327 -5.503 1.00 13.51 H new ATOM 0 HZ3 LYS A 1 0.055 1.646 -6.322 1.00 13.51 H new ATOM 23 N ARG A 2 3.304 1.538 0.061 1.00 21.10 N ATOM 24 CA ARG A 2 4.720 1.816 0.272 1.00 14.11 C ATOM 25 C ARG A 2 5.128 1.498 1.708 1.00 52.43 C ATOM 26 O ARG A 2 4.296 1.409 2.611 1.00 55.35 O ATOM 27 CB ARG A 2 5.026 3.281 -0.044 1.00 40.12 C ATOM 28 CG ARG A 2 5.431 3.520 -1.490 1.00 1.25 C ATOM 29 CD ARG A 2 6.861 4.028 -1.591 1.00 12.45 C ATOM 30 NE ARG A 2 7.091 4.772 -2.826 1.00 44.11 N ATOM 31 CZ ARG A 2 8.148 5.551 -3.029 1.00 24.31 C ATOM 32 NH1 ARG A 2 9.067 5.686 -2.083 1.00 3.32 N ATOM 33 NH2 ARG A 2 8.288 6.195 -4.180 1.00 40.23 N ATOM 0 H ARG A 2 2.684 2.320 0.274 1.00 21.10 H new ATOM 0 HA ARG A 2 5.294 1.179 -0.400 1.00 14.11 H new ATOM 0 HB2 ARG A 2 4.147 3.884 0.183 1.00 40.12 H new ATOM 0 HB3 ARG A 2 5.827 3.626 0.611 1.00 40.12 H new ATOM 0 HG2 ARG A 2 5.332 2.593 -2.055 1.00 1.25 H new ATOM 0 HG3 ARG A 2 4.754 4.243 -1.944 1.00 1.25 H new ATOM 0 HD2 ARG A 2 7.080 4.668 -0.736 1.00 12.45 H new ATOM 0 HD3 ARG A 2 7.550 3.185 -1.542 1.00 12.45 H new ATOM 0 HE ARG A 2 6.402 4.689 -3.574 1.00 44.11 H new ATOM 0 HH11 ARG A 2 8.963 5.191 -1.197 1.00 3.32 H new ATOM 0 HH12 ARG A 2 9.878 6.285 -2.241 1.00 3.32 H new ATOM 0 HH21 ARG A 2 7.584 6.093 -4.911 1.00 40.23 H new ATOM 0 HH22 ARG A 2 9.100 6.793 -4.334 1.00 40.23 H new ATOM 47 N PRO A 3 6.440 1.323 1.925 1.00 73.41 N ATOM 48 CA PRO A 3 6.988 1.012 3.248 1.00 3.14 C ATOM 49 C PRO A 3 6.887 2.192 4.209 1.00 25.01 C ATOM 50 O PRO A 3 6.605 3.323 3.814 1.00 41.25 O ATOM 51 CB PRO A 3 8.455 0.684 2.956 1.00 34.05 C ATOM 52 CG PRO A 3 8.762 1.414 1.695 1.00 62.23 C ATOM 53 CD PRO A 3 7.489 1.414 0.895 1.00 35.04 C ATOM 0 HA PRO A 3 6.445 0.202 3.734 1.00 3.14 H new ATOM 0 HB2 PRO A 3 9.103 1.009 3.770 1.00 34.05 H new ATOM 0 HB3 PRO A 3 8.605 -0.389 2.839 1.00 34.05 H new ATOM 0 HG2 PRO A 3 9.091 2.432 1.904 1.00 62.23 H new ATOM 0 HG3 PRO A 3 9.567 0.924 1.147 1.00 62.23 H new ATOM 0 HD2 PRO A 3 7.389 2.321 0.298 1.00 35.04 H new ATOM 0 HD3 PRO A 3 7.448 0.572 0.204 1.00 35.04 H new ATOM 61 N PRO A 4 7.124 1.925 5.502 1.00 12.22 N ATOM 62 CA PRO A 4 7.066 2.953 6.546 1.00 63.11 C ATOM 63 C PRO A 4 8.215 3.951 6.441 1.00 75.33 C ATOM 64 O PRO A 4 9.332 3.590 6.074 1.00 71.32 O ATOM 65 CB PRO A 4 7.175 2.148 7.843 1.00 32.41 C ATOM 66 CG PRO A 4 7.891 0.900 7.456 1.00 72.04 C ATOM 67 CD PRO A 4 7.466 0.600 6.045 1.00 72.32 C ATOM 0 HA PRO A 4 6.159 3.554 6.476 1.00 63.11 H new ATOM 0 HB2 PRO A 4 7.725 2.699 8.606 1.00 32.41 H new ATOM 0 HB3 PRO A 4 6.191 1.928 8.256 1.00 32.41 H new ATOM 0 HG2 PRO A 4 8.971 1.034 7.518 1.00 72.04 H new ATOM 0 HG3 PRO A 4 7.633 0.079 8.124 1.00 72.04 H new ATOM 0 HD2 PRO A 4 8.267 0.127 5.476 1.00 72.32 H new ATOM 0 HD3 PRO A 4 6.613 -0.078 6.018 1.00 72.32 H new ATOM 75 N GLY A 5 7.931 5.209 6.766 1.00 64.42 N ATOM 76 CA GLY A 5 8.951 6.239 6.701 1.00 3.05 C ATOM 77 C GLY A 5 8.800 7.129 5.484 1.00 65.24 C ATOM 78 O GLY A 5 9.322 8.244 5.452 1.00 74.21 O ATOM 0 H GLY A 5 7.014 5.533 7.073 1.00 64.42 H new ATOM 0 HA2 GLY A 5 8.904 6.850 7.602 1.00 3.05 H new ATOM 0 HA3 GLY A 5 9.935 5.771 6.685 1.00 3.05 H new ATOM 82 N PHE A 6 8.087 6.635 4.477 1.00 51.31 N ATOM 83 CA PHE A 6 7.871 7.392 3.249 1.00 2.44 C ATOM 84 C PHE A 6 6.895 8.542 3.484 1.00 61.45 C ATOM 85 O PHE A 6 5.855 8.367 4.118 1.00 74.03 O ATOM 86 CB PHE A 6 7.341 6.475 2.146 1.00 61.23 C ATOM 87 CG PHE A 6 6.985 7.202 0.881 1.00 40.42 C ATOM 88 CD1 PHE A 6 7.921 7.993 0.234 1.00 61.35 C ATOM 89 CD2 PHE A 6 5.714 7.096 0.339 1.00 10.55 C ATOM 90 CE1 PHE A 6 7.597 8.663 -0.931 1.00 12.32 C ATOM 91 CE2 PHE A 6 5.384 7.764 -0.825 1.00 1.33 C ATOM 92 CZ PHE A 6 6.326 8.550 -1.460 1.00 22.31 C ATOM 0 H PHE A 6 7.649 5.714 4.487 1.00 51.31 H new ATOM 0 HA PHE A 6 8.828 7.809 2.935 1.00 2.44 H new ATOM 0 HB2 PHE A 6 8.093 5.718 1.921 1.00 61.23 H new ATOM 0 HB3 PHE A 6 6.460 5.949 2.514 1.00 61.23 H new ATOM 0 HD1 PHE A 6 8.915 8.087 0.645 1.00 61.35 H new ATOM 0 HD2 PHE A 6 4.973 6.484 0.832 1.00 10.55 H new ATOM 0 HE1 PHE A 6 8.337 9.274 -1.427 1.00 12.32 H new ATOM 0 HE2 PHE A 6 4.390 7.672 -1.238 1.00 1.33 H new ATOM 0 HZ PHE A 6 6.069 9.075 -2.368 1.00 22.31 H new ATOM 102 N SER A 7 7.239 9.717 2.967 1.00 4.03 N ATOM 103 CA SER A 7 6.397 10.897 3.123 1.00 34.33 C ATOM 104 C SER A 7 5.599 11.167 1.851 1.00 45.02 C ATOM 105 O SER A 7 5.935 10.693 0.765 1.00 0.30 O ATOM 106 CB SER A 7 7.251 12.117 3.472 1.00 14.15 C ATOM 107 OG SER A 7 6.978 12.571 4.787 1.00 53.32 O ATOM 0 H SER A 7 8.095 9.877 2.436 1.00 4.03 H new ATOM 0 HA SER A 7 5.697 10.708 3.937 1.00 34.33 H new ATOM 0 HB2 SER A 7 8.307 11.863 3.384 1.00 14.15 H new ATOM 0 HB3 SER A 7 7.055 12.918 2.759 1.00 14.15 H new ATOM 0 HG SER A 7 7.538 13.350 4.987 1.00 53.32 H new ATOM 113 N PRO A 8 4.517 11.948 1.986 1.00 21.52 N ATOM 114 CA PRO A 8 3.649 12.300 0.859 1.00 60.23 C ATOM 115 C PRO A 8 4.330 13.247 -0.123 1.00 70.24 C ATOM 116 O PRO A 8 5.174 14.056 0.263 1.00 61.24 O ATOM 117 CB PRO A 8 2.459 12.990 1.530 1.00 51.25 C ATOM 118 CG PRO A 8 3.003 13.523 2.810 1.00 53.52 C ATOM 119 CD PRO A 8 4.058 12.547 3.250 1.00 34.34 C ATOM 0 HA PRO A 8 3.374 11.427 0.267 1.00 60.23 H new ATOM 0 HB2 PRO A 8 2.061 13.790 0.905 1.00 51.25 H new ATOM 0 HB3 PRO A 8 1.644 12.289 1.708 1.00 51.25 H new ATOM 0 HG2 PRO A 8 3.426 14.518 2.670 1.00 53.52 H new ATOM 0 HG3 PRO A 8 2.218 13.613 3.560 1.00 53.52 H new ATOM 0 HD2 PRO A 8 4.872 13.045 3.777 1.00 34.34 H new ATOM 0 HD3 PRO A 8 3.653 11.795 3.927 1.00 34.34 H new ATOM 127 N PHE A 9 3.958 13.141 -1.395 1.00 13.53 N ATOM 128 CA PHE A 9 4.533 13.989 -2.433 1.00 24.34 C ATOM 129 C PHE A 9 3.438 14.650 -3.265 1.00 23.34 C ATOM 130 O PHE A 9 3.009 14.110 -4.283 1.00 54.03 O ATOM 131 CB PHE A 9 5.453 13.168 -3.339 1.00 72.32 C ATOM 132 CG PHE A 9 6.906 13.280 -2.979 1.00 5.25 C ATOM 133 CD1 PHE A 9 7.375 12.784 -1.773 1.00 22.31 C ATOM 134 CD2 PHE A 9 7.804 13.883 -3.845 1.00 61.10 C ATOM 135 CE1 PHE A 9 8.712 12.885 -1.438 1.00 45.21 C ATOM 136 CE2 PHE A 9 9.142 13.987 -3.516 1.00 24.12 C ATOM 137 CZ PHE A 9 9.597 13.489 -2.310 1.00 71.34 C ATOM 0 H PHE A 9 3.261 12.476 -1.731 1.00 13.53 H new ATOM 0 HA PHE A 9 5.116 14.771 -1.947 1.00 24.34 H new ATOM 0 HB2 PHE A 9 5.155 12.121 -3.292 1.00 72.32 H new ATOM 0 HB3 PHE A 9 5.317 13.492 -4.371 1.00 72.32 H new ATOM 0 HD1 PHE A 9 6.687 12.313 -1.086 1.00 22.31 H new ATOM 0 HD2 PHE A 9 7.454 14.276 -4.788 1.00 61.10 H new ATOM 0 HE1 PHE A 9 9.064 12.492 -0.496 1.00 45.21 H new ATOM 0 HE2 PHE A 9 9.832 14.457 -4.201 1.00 24.12 H new ATOM 0 HZ PHE A 9 10.642 13.572 -2.050 1.00 71.34 H new TER 147 PHE A 9