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+ -122:sc= 0.0262 (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 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.922 2.490 -4.906 1.00 13.13 N ATOM 2 CA LYS A 1 2.839 2.340 -3.458 1.00 35.22 C ATOM 3 C LYS A 1 4.205 2.542 -2.810 1.00 71.54 C ATOM 4 O LYS A 1 5.233 2.516 -3.487 1.00 72.54 O ATOM 5 CB LYS A 1 2.291 0.956 -3.099 1.00 5.44 C ATOM 6 CG LYS A 1 1.327 0.970 -1.926 1.00 33.44 C ATOM 7 CD LYS A 1 0.417 -0.248 -1.938 1.00 1.50 C ATOM 8 CE LYS A 1 1.195 -1.528 -1.674 1.00 42.41 C ATOM 9 NZ LYS A 1 0.372 -2.539 -0.956 1.00 35.30 N ATOM 0 H1 LYS A 1 2.276 3.245 -5.214 1.00 13.13 H new ATOM 0 H2 LYS A 1 3.896 2.736 -5.174 1.00 13.13 H new ATOM 0 H3 LYS A 1 2.653 1.596 -5.364 1.00 13.13 H new ATOM 0 HA LYS A 1 2.160 3.103 -3.077 1.00 35.22 H new ATOM 0 HB2 LYS A 1 1.785 0.538 -3.969 1.00 5.44 H new ATOM 0 HB3 LYS A 1 3.125 0.294 -2.866 1.00 5.44 H new ATOM 0 HG2 LYS A 1 1.889 0.997 -0.992 1.00 33.44 H new ATOM 0 HG3 LYS A 1 0.723 1.877 -1.961 1.00 33.44 H new ATOM 0 HD2 LYS A 1 -0.360 -0.131 -1.182 1.00 1.50 H new ATOM 0 HD3 LYS A 1 -0.085 -0.319 -2.903 1.00 1.50 H new ATOM 0 HE2 LYS A 1 1.539 -1.946 -2.620 1.00 42.41 H new ATOM 0 HE3 LYS A 1 2.083 -1.298 -1.085 1.00 42.41 H new ATOM 0 HZ1 LYS A 1 0.938 -3.396 -0.795 1.00 35.30 H new ATOM 0 HZ2 LYS A 1 0.065 -2.150 -0.042 1.00 35.30 H new ATOM 0 HZ3 LYS A 1 -0.463 -2.778 -1.529 1.00 35.30 H new ATOM 23 N ARG A 2 4.208 2.741 -1.496 1.00 64.05 N ATOM 24 CA ARG A 2 5.449 2.947 -0.758 1.00 73.43 C ATOM 25 C ARG A 2 5.400 2.242 0.594 1.00 33.31 C ATOM 26 O ARG A 2 4.333 1.907 1.109 1.00 33.10 O ATOM 27 CB ARG A 2 5.706 4.441 -0.557 1.00 53.24 C ATOM 28 CG ARG A 2 6.585 5.058 -1.633 1.00 30.01 C ATOM 29 CD ARG A 2 6.074 6.427 -2.053 1.00 13.10 C ATOM 30 NE ARG A 2 4.876 6.333 -2.883 1.00 51.03 N ATOM 31 CZ ARG A 2 4.901 6.039 -4.178 1.00 72.14 C ATOM 32 NH1 ARG A 2 6.056 5.811 -4.788 1.00 10.11 N ATOM 33 NH2 ARG A 2 3.768 5.972 -4.867 1.00 22.34 N ATOM 0 H ARG A 2 3.366 2.764 -0.921 1.00 64.05 H new ATOM 0 HA ARG A 2 6.265 2.521 -1.342 1.00 73.43 H new ATOM 0 HB2 ARG A 2 4.751 4.966 -0.535 1.00 53.24 H new ATOM 0 HB3 ARG A 2 6.175 4.593 0.415 1.00 53.24 H new ATOM 0 HG2 ARG A 2 7.606 5.148 -1.263 1.00 30.01 H new ATOM 0 HG3 ARG A 2 6.617 4.399 -2.500 1.00 30.01 H new ATOM 0 HD2 ARG A 2 5.854 7.020 -1.165 1.00 13.10 H new ATOM 0 HD3 ARG A 2 6.855 6.953 -2.602 1.00 13.10 H new ATOM 0 HE ARG A 2 3.971 6.502 -2.444 1.00 51.03 H new ATOM 0 HH11 ARG A 2 6.929 5.861 -4.263 1.00 10.11 H new ATOM 0 HH12 ARG A 2 6.072 5.585 -5.783 1.00 10.11 H new ATOM 0 HH21 ARG A 2 2.877 6.146 -4.402 1.00 22.34 H new ATOM 0 HH22 ARG A 2 3.788 5.746 -5.861 1.00 22.34 H new ATOM 47 N PRO A 3 6.582 2.010 1.184 1.00 32.20 N ATOM 48 CA PRO A 3 6.701 1.343 2.484 1.00 75.31 C ATOM 49 C PRO A 3 6.188 2.209 3.629 1.00 3.32 C ATOM 50 O PRO A 3 5.947 3.406 3.474 1.00 55.54 O ATOM 51 CB PRO A 3 8.206 1.106 2.625 1.00 62.42 C ATOM 52 CG PRO A 3 8.836 2.157 1.778 1.00 61.34 C ATOM 53 CD PRO A 3 7.894 2.382 0.628 1.00 74.43 C ATOM 0 HA PRO A 3 6.106 0.431 2.530 1.00 75.31 H new ATOM 0 HB2 PRO A 3 8.525 1.191 3.664 1.00 62.42 H new ATOM 0 HB3 PRO A 3 8.483 0.107 2.288 1.00 62.42 H new ATOM 0 HG2 PRO A 3 8.987 3.076 2.344 1.00 61.34 H new ATOM 0 HG3 PRO A 3 9.816 1.837 1.423 1.00 61.34 H new ATOM 0 HD2 PRO A 3 7.909 3.419 0.293 1.00 74.43 H new ATOM 0 HD3 PRO A 3 8.155 1.766 -0.232 1.00 74.43 H new ATOM 61 N PRO A 4 6.018 1.593 4.808 1.00 5.25 N ATOM 62 CA PRO A 4 5.534 2.291 6.003 1.00 22.45 C ATOM 63 C PRO A 4 6.559 3.276 6.555 1.00 50.02 C ATOM 64 O PRO A 4 7.760 3.010 6.543 1.00 71.55 O ATOM 65 CB PRO A 4 5.292 1.156 7.002 1.00 12.33 C ATOM 66 CG PRO A 4 6.205 0.064 6.564 1.00 2.01 C ATOM 67 CD PRO A 4 6.287 0.168 5.066 1.00 12.52 C ATOM 0 HA PRO A 4 4.648 2.891 5.794 1.00 22.45 H new ATOM 0 HB2 PRO A 4 5.514 1.472 8.021 1.00 12.33 H new ATOM 0 HB3 PRO A 4 4.252 0.831 6.988 1.00 12.33 H new ATOM 0 HG2 PRO A 4 7.190 0.174 7.017 1.00 2.01 H new ATOM 0 HG3 PRO A 4 5.822 -0.910 6.867 1.00 2.01 H new ATOM 0 HD2 PRO A 4 7.268 -0.129 4.696 1.00 12.52 H new ATOM 0 HD3 PRO A 4 5.554 -0.474 4.578 1.00 12.52 H new ATOM 75 N GLY A 5 6.076 4.416 7.039 1.00 41.41 N ATOM 76 CA GLY A 5 6.964 5.424 7.588 1.00 1.14 C ATOM 77 C GLY A 5 7.327 6.491 6.575 1.00 4.42 C ATOM 78 O GLY A 5 7.758 7.585 6.942 1.00 62.01 O ATOM 0 H GLY A 5 5.086 4.660 7.061 1.00 41.41 H new ATOM 0 HA2 GLY A 5 6.488 5.892 8.450 1.00 1.14 H new ATOM 0 HA3 GLY A 5 7.874 4.945 7.948 1.00 1.14 H new ATOM 82 N PHE A 6 7.155 6.174 5.296 1.00 23.03 N ATOM 83 CA PHE A 6 7.471 7.113 4.226 1.00 13.23 C ATOM 84 C PHE A 6 6.480 8.274 4.212 1.00 62.11 C ATOM 85 O PHE A 6 5.325 8.124 4.611 1.00 64.52 O ATOM 86 CB PHE A 6 7.458 6.400 2.873 1.00 53.14 C ATOM 87 CG PHE A 6 8.310 7.071 1.834 1.00 62.24 C ATOM 88 CD1 PHE A 6 9.691 7.073 1.948 1.00 50.53 C ATOM 89 CD2 PHE A 6 7.731 7.699 0.743 1.00 34.01 C ATOM 90 CE1 PHE A 6 10.478 7.689 0.993 1.00 5.41 C ATOM 91 CE2 PHE A 6 8.513 8.316 -0.215 1.00 12.02 C ATOM 92 CZ PHE A 6 9.888 8.312 -0.089 1.00 3.30 C ATOM 0 H PHE A 6 6.798 5.274 4.975 1.00 23.03 H new ATOM 0 HA PHE A 6 8.469 7.512 4.409 1.00 13.23 H new ATOM 0 HB2 PHE A 6 7.803 5.375 3.008 1.00 53.14 H new ATOM 0 HB3 PHE A 6 6.432 6.345 2.510 1.00 53.14 H new ATOM 0 HD1 PHE A 6 10.158 6.588 2.792 1.00 50.53 H new ATOM 0 HD2 PHE A 6 6.656 7.706 0.640 1.00 34.01 H new ATOM 0 HE1 PHE A 6 11.553 7.683 1.093 1.00 5.41 H new ATOM 0 HE2 PHE A 6 8.049 8.801 -1.061 1.00 12.02 H new ATOM 0 HZ PHE A 6 10.501 8.795 -0.835 1.00 3.30 H new ATOM 102 N SER A 7 6.941 9.432 3.750 1.00 63.21 N ATOM 103 CA SER A 7 6.098 10.620 3.687 1.00 23.02 C ATOM 104 C SER A 7 5.718 10.941 2.245 1.00 61.10 C ATOM 105 O SER A 7 6.359 10.494 1.293 1.00 15.11 O ATOM 106 CB SER A 7 6.818 11.815 4.315 1.00 52.31 C ATOM 107 OG SER A 7 7.983 11.403 5.008 1.00 63.25 O ATOM 0 H SER A 7 7.894 9.573 3.414 1.00 63.21 H new ATOM 0 HA SER A 7 5.186 10.418 4.248 1.00 23.02 H new ATOM 0 HB2 SER A 7 7.087 12.530 3.538 1.00 52.31 H new ATOM 0 HB3 SER A 7 6.145 12.329 5.002 1.00 52.31 H new ATOM 0 HG SER A 7 8.425 12.186 5.398 1.00 63.25 H new ATOM 113 N PRO A 8 4.650 11.735 2.078 1.00 32.42 N ATOM 114 CA PRO A 8 4.159 12.134 0.756 1.00 42.21 C ATOM 115 C PRO A 8 5.108 13.099 0.053 1.00 61.23 C ATOM 116 O PRO A 8 5.813 13.874 0.699 1.00 21.24 O ATOM 117 CB PRO A 8 2.828 12.824 1.065 1.00 60.21 C ATOM 118 CG PRO A 8 2.970 13.310 2.466 1.00 35.10 C ATOM 119 CD PRO A 8 3.839 12.303 3.168 1.00 52.42 C ATOM 0 HA PRO A 8 4.067 11.283 0.081 1.00 42.21 H new ATOM 0 HB2 PRO A 8 2.640 13.648 0.377 1.00 60.21 H new ATOM 0 HB3 PRO A 8 1.991 12.132 0.969 1.00 60.21 H new ATOM 0 HG2 PRO A 8 3.423 14.301 2.491 1.00 35.10 H new ATOM 0 HG3 PRO A 8 1.997 13.392 2.951 1.00 35.10 H new ATOM 0 HD2 PRO A 8 4.462 12.771 3.930 1.00 52.42 H new ATOM 0 HD3 PRO A 8 3.245 11.538 3.668 1.00 52.42 H new ATOM 127 N PHE A 9 5.121 13.046 -1.275 1.00 51.41 N ATOM 128 CA PHE A 9 5.984 13.916 -2.066 1.00 61.42 C ATOM 129 C PHE A 9 5.250 15.192 -2.467 1.00 62.23 C ATOM 130 O PHE A 9 4.024 15.208 -2.570 1.00 62.33 O ATOM 131 CB PHE A 9 6.475 13.182 -3.316 1.00 31.21 C ATOM 132 CG PHE A 9 7.859 13.582 -3.741 1.00 73.04 C ATOM 133 CD1 PHE A 9 8.100 14.842 -4.264 1.00 11.42 C ATOM 134 CD2 PHE A 9 8.918 12.697 -3.619 1.00 42.44 C ATOM 135 CE1 PHE A 9 9.372 15.214 -4.656 1.00 2.01 C ATOM 136 CE2 PHE A 9 10.193 13.064 -4.009 1.00 74.44 C ATOM 137 CZ PHE A 9 10.420 14.323 -4.529 1.00 74.14 C ATOM 0 H PHE A 9 4.544 12.410 -1.826 1.00 51.41 H new ATOM 0 HA PHE A 9 6.842 14.190 -1.453 1.00 61.42 H new ATOM 0 HB2 PHE A 9 6.457 12.109 -3.128 1.00 31.21 H new ATOM 0 HB3 PHE A 9 5.782 13.373 -4.136 1.00 31.21 H new ATOM 0 HD1 PHE A 9 7.284 15.542 -4.367 1.00 11.42 H new ATOM 0 HD2 PHE A 9 8.746 11.710 -3.215 1.00 42.44 H new ATOM 0 HE1 PHE A 9 9.546 16.200 -5.061 1.00 2.01 H new ATOM 0 HE2 PHE A 9 11.011 12.366 -3.907 1.00 74.44 H new ATOM 0 HZ PHE A 9 11.415 14.610 -4.836 1.00 74.14 H new TER 147 PHE A 9