USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 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+ 171:sc= -0.629 (180deg=-0.663) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.581 K(o=-0.58,f=-2.1) USER MOD Single : A 6 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 3.215 -0.574 -0.820 1.00 53.52 N ATOM 2 CA LYS A 1 2.484 -0.283 -2.048 1.00 43.42 C ATOM 3 C LYS A 1 2.294 -1.547 -2.880 1.00 53.33 C ATOM 4 O LYS A 1 2.285 -1.497 -4.110 1.00 52.34 O ATOM 5 CB LYS A 1 3.227 0.774 -2.869 1.00 53.13 C ATOM 6 CG LYS A 1 3.101 2.180 -2.307 1.00 65.42 C ATOM 7 CD LYS A 1 4.228 2.495 -1.337 1.00 60.25 C ATOM 8 CE LYS A 1 3.693 2.864 0.038 1.00 52.25 C ATOM 9 NZ LYS A 1 4.777 2.925 1.057 1.00 51.23 N ATOM 0 H1 LYS A 1 3.465 0.317 -0.346 1.00 53.52 H new ATOM 0 H2 LYS A 1 2.619 -1.147 -0.189 1.00 53.52 H new ATOM 0 H3 LYS A 1 4.083 -1.100 -1.049 1.00 53.52 H new ATOM 0 HA LYS A 1 1.502 0.102 -1.775 1.00 43.42 H new ATOM 0 HB2 LYS A 1 4.282 0.506 -2.921 1.00 53.13 H new ATOM 0 HB3 LYS A 1 2.845 0.764 -3.890 1.00 53.13 H new ATOM 0 HG2 LYS A 1 3.110 2.902 -3.124 1.00 65.42 H new ATOM 0 HG3 LYS A 1 2.142 2.285 -1.799 1.00 65.42 H new ATOM 0 HD2 LYS A 1 4.888 1.632 -1.252 1.00 60.25 H new ATOM 0 HD3 LYS A 1 4.827 3.317 -1.728 1.00 60.25 H new ATOM 0 HE2 LYS A 1 3.190 3.829 -0.015 1.00 52.25 H new ATOM 0 HE3 LYS A 1 2.946 2.132 0.346 1.00 52.25 H new ATOM 0 HZ1 LYS A 1 4.372 3.179 1.980 1.00 51.23 H new ATOM 0 HZ2 LYS A 1 5.241 1.997 1.126 1.00 51.23 H new ATOM 0 HZ3 LYS A 1 5.477 3.642 0.777 1.00 51.23 H new ATOM 23 N PHE A 2 2.140 -2.679 -2.202 1.00 1.24 N ATOM 24 CA PHE A 2 1.949 -3.956 -2.879 1.00 31.24 C ATOM 25 C PHE A 2 0.495 -4.410 -2.784 1.00 1.24 C ATOM 26 O PHE A 2 0.007 -5.148 -3.638 1.00 33.32 O ATOM 27 CB PHE A 2 2.868 -5.020 -2.274 1.00 75.35 C ATOM 28 CG PHE A 2 4.069 -5.327 -3.123 1.00 14.24 C ATOM 29 CD1 PHE A 2 5.169 -4.485 -3.119 1.00 0.13 C ATOM 30 CD2 PHE A 2 4.097 -6.457 -3.924 1.00 40.31 C ATOM 31 CE1 PHE A 2 6.276 -4.764 -3.898 1.00 22.33 C ATOM 32 CE2 PHE A 2 5.201 -6.741 -4.705 1.00 24.42 C ATOM 33 CZ PHE A 2 6.292 -5.894 -4.693 1.00 12.44 C ATOM 0 H PHE A 2 2.144 -2.738 -1.184 1.00 1.24 H new ATOM 0 HA PHE A 2 2.201 -3.823 -3.931 1.00 31.24 H new ATOM 0 HB2 PHE A 2 3.203 -4.684 -1.293 1.00 75.35 H new ATOM 0 HB3 PHE A 2 2.298 -5.936 -2.120 1.00 75.35 H new ATOM 0 HD1 PHE A 2 5.161 -3.600 -2.500 1.00 0.13 H new ATOM 0 HD2 PHE A 2 3.247 -7.123 -3.938 1.00 40.31 H new ATOM 0 HE1 PHE A 2 7.127 -4.100 -3.885 1.00 22.33 H new ATOM 0 HE2 PHE A 2 5.211 -7.625 -5.325 1.00 24.42 H new ATOM 0 HZ PHE A 2 7.155 -6.114 -5.303 1.00 12.44 H new ATOM 43 N GLY A 3 -0.191 -3.962 -1.737 1.00 13.14 N ATOM 44 CA GLY A 3 -1.582 -4.332 -1.548 1.00 22.13 C ATOM 45 C GLY A 3 -2.477 -3.804 -2.651 1.00 73.20 C ATOM 46 O GLY A 3 -3.378 -4.502 -3.118 1.00 22.12 O ATOM 0 H GLY A 3 0.191 -3.350 -1.016 1.00 13.14 H new ATOM 0 HA2 GLY A 3 -1.663 -5.418 -1.507 1.00 22.13 H new ATOM 0 HA3 GLY A 3 -1.929 -3.950 -0.588 1.00 22.13 H new ATOM 50 N LYS A 4 -2.232 -2.567 -3.069 1.00 62.10 N ATOM 51 CA LYS A 4 -3.022 -1.944 -4.124 1.00 74.51 C ATOM 52 C LYS A 4 -2.626 -2.487 -5.493 1.00 43.04 C ATOM 53 O LYS A 4 -3.429 -2.493 -6.425 1.00 62.22 O ATOM 54 CB LYS A 4 -2.844 -0.425 -4.094 1.00 44.15 C ATOM 55 CG LYS A 4 -3.319 0.268 -5.360 1.00 12.35 C ATOM 56 CD LYS A 4 -2.163 0.574 -6.296 1.00 63.14 C ATOM 57 CE LYS A 4 -2.505 0.226 -7.737 1.00 34.21 C ATOM 58 NZ LYS A 4 -2.003 1.253 -8.690 1.00 44.24 N ATOM 0 H LYS A 4 -1.491 -1.975 -2.693 1.00 62.10 H new ATOM 0 HA LYS A 4 -4.071 -2.183 -3.948 1.00 74.51 H new ATOM 0 HB2 LYS A 4 -3.390 -0.020 -3.242 1.00 44.15 H new ATOM 0 HB3 LYS A 4 -1.790 -0.194 -3.937 1.00 44.15 H new ATOM 0 HG2 LYS A 4 -4.045 -0.364 -5.871 1.00 12.35 H new ATOM 0 HG3 LYS A 4 -3.831 1.194 -5.099 1.00 12.35 H new ATOM 0 HD2 LYS A 4 -1.908 1.631 -6.227 1.00 63.14 H new ATOM 0 HD3 LYS A 4 -1.282 0.012 -5.984 1.00 63.14 H new ATOM 0 HE2 LYS A 4 -2.075 -0.743 -7.988 1.00 34.21 H new ATOM 0 HE3 LYS A 4 -3.586 0.132 -7.841 1.00 34.21 H new ATOM 0 HZ1 LYS A 4 -2.256 0.979 -9.661 1.00 44.24 H new ATOM 0 HZ2 LYS A 4 -2.433 2.173 -8.467 1.00 44.24 H new ATOM 0 HZ3 LYS A 4 -0.969 1.325 -8.609 1.00 44.24 H new ATOM 72 N ASN A 5 -1.382 -2.943 -5.607 1.00 14.12 N ATOM 73 CA ASN A 5 -0.880 -3.489 -6.862 1.00 41.55 C ATOM 74 C ASN A 5 -0.683 -4.998 -6.760 1.00 11.04 C ATOM 75 O ASN A 5 0.189 -5.568 -7.416 1.00 53.00 O ATOM 76 CB ASN A 5 0.440 -2.816 -7.243 1.00 4.50 C ATOM 77 CG ASN A 5 0.854 -3.120 -8.670 1.00 2.31 C ATOM 78 OD1 ASN A 5 0.012 -3.237 -9.560 1.00 64.34 O ATOM 79 ND2 ASN A 5 2.157 -3.249 -8.893 1.00 51.12 N ATOM 0 H ASN A 5 -0.704 -2.945 -4.845 1.00 14.12 H new ATOM 0 HA ASN A 5 -1.620 -3.289 -7.637 1.00 41.55 H new ATOM 0 HB2 ASN A 5 0.344 -1.738 -7.117 1.00 4.50 H new ATOM 0 HB3 ASN A 5 1.224 -3.148 -6.562 1.00 4.50 H new ATOM 0 HD21 ASN A 5 2.496 -3.453 -9.833 1.00 51.12 H new ATOM 0 HD22 ASN A 5 2.819 -3.144 -8.124 1.00 51.12 H new ATOM 86 N LYS A 6 -1.500 -5.640 -5.932 1.00 23.54 N ATOM 87 CA LYS A 6 -1.418 -7.084 -5.743 1.00 13.02 C ATOM 88 C LYS A 6 -1.824 -7.823 -7.014 1.00 44.33 C ATOM 89 O LYS A 6 -1.377 -8.943 -7.262 1.00 2.40 O ATOM 90 CB LYS A 6 -2.314 -7.518 -4.580 1.00 70.45 C ATOM 91 CG LYS A 6 -3.785 -7.211 -4.798 1.00 54.45 C ATOM 92 CD LYS A 6 -4.499 -8.361 -5.488 1.00 74.00 C ATOM 93 CE LYS A 6 -5.893 -8.575 -4.917 1.00 3.04 C ATOM 94 NZ LYS A 6 -6.629 -9.650 -5.638 1.00 0.13 N ATOM 0 H LYS A 6 -2.227 -5.183 -5.381 1.00 23.54 H new ATOM 0 HA LYS A 6 -0.383 -7.337 -5.511 1.00 13.02 H new ATOM 0 HB2 LYS A 6 -2.195 -8.590 -4.421 1.00 70.45 H new ATOM 0 HB3 LYS A 6 -1.979 -7.021 -3.669 1.00 70.45 H new ATOM 0 HG2 LYS A 6 -4.261 -7.009 -3.839 1.00 54.45 H new ATOM 0 HG3 LYS A 6 -3.884 -6.307 -5.399 1.00 54.45 H new ATOM 0 HD2 LYS A 6 -4.570 -8.158 -6.557 1.00 74.00 H new ATOM 0 HD3 LYS A 6 -3.914 -9.274 -5.375 1.00 74.00 H new ATOM 0 HE2 LYS A 6 -5.817 -8.833 -3.861 1.00 3.04 H new ATOM 0 HE3 LYS A 6 -6.457 -7.644 -4.978 1.00 3.04 H new ATOM 0 HZ1 LYS A 6 -7.574 -9.765 -5.219 1.00 0.13 H new ATOM 0 HZ2 LYS A 6 -6.724 -9.393 -6.641 1.00 0.13 H new ATOM 0 HZ3 LYS A 6 -6.104 -10.544 -5.558 1.00 0.13 H new ATOM 108 N SER A 7 -2.671 -7.188 -7.818 1.00 12.34 N ATOM 109 CA SER A 7 -3.138 -7.786 -9.063 1.00 31.13 C ATOM 110 C SER A 7 -1.963 -8.154 -9.963 1.00 24.42 C ATOM 111 O SER A 7 -1.988 -9.176 -10.649 1.00 35.20 O ATOM 112 CB SER A 7 -4.075 -6.824 -9.796 1.00 4.31 C ATOM 113 OG SER A 7 -5.432 -7.119 -9.514 1.00 44.04 O ATOM 0 H SER A 7 -3.048 -6.259 -7.629 1.00 12.34 H new ATOM 0 HA SER A 7 -3.684 -8.697 -8.817 1.00 31.13 H new ATOM 0 HB2 SER A 7 -3.853 -5.799 -9.499 1.00 4.31 H new ATOM 0 HB3 SER A 7 -3.901 -6.890 -10.870 1.00 4.31 H new ATOM 0 HG SER A 7 -6.010 -6.489 -9.993 1.00 44.04 H new ATOM 119 N ARG A 8 -0.933 -7.314 -9.954 1.00 60.22 N ATOM 120 CA ARG A 8 0.252 -7.550 -10.770 1.00 41.41 C ATOM 121 C ARG A 8 1.251 -8.438 -10.035 1.00 31.35 C ATOM 122 O ARG A 8 2.092 -9.089 -10.655 1.00 34.31 O ATOM 123 CB ARG A 8 0.913 -6.221 -11.143 1.00 30.23 C ATOM 124 CG ARG A 8 0.774 -5.863 -12.613 1.00 63.44 C ATOM 125 CD ARG A 8 -0.666 -5.537 -12.974 1.00 14.42 C ATOM 126 NE ARG A 8 -0.757 -4.412 -13.901 1.00 51.10 N ATOM 127 CZ ARG A 8 -1.867 -4.086 -14.554 1.00 43.25 C ATOM 128 NH1 ARG A 8 -2.974 -4.795 -14.383 1.00 2.23 N ATOM 129 NH2 ARG A 8 -1.870 -3.048 -15.381 1.00 74.15 N ATOM 0 H ARG A 8 -0.895 -6.464 -9.391 1.00 60.22 H new ATOM 0 HA ARG A 8 -0.061 -8.061 -11.680 1.00 41.41 H new ATOM 0 HB2 ARG A 8 0.474 -5.425 -10.541 1.00 30.23 H new ATOM 0 HB3 ARG A 8 1.972 -6.267 -10.888 1.00 30.23 H new ATOM 0 HG2 ARG A 8 1.410 -5.008 -12.842 1.00 63.44 H new ATOM 0 HG3 ARG A 8 1.124 -6.694 -13.225 1.00 63.44 H new ATOM 0 HD2 ARG A 8 -1.135 -6.414 -13.421 1.00 14.42 H new ATOM 0 HD3 ARG A 8 -1.224 -5.305 -12.067 1.00 14.42 H new ATOM 0 HE ARG A 8 0.077 -3.846 -14.055 1.00 51.10 H new ATOM 0 HH11 ARG A 8 -2.975 -5.594 -13.748 1.00 2.23 H new ATOM 0 HH12 ARG A 8 -3.825 -4.542 -14.886 1.00 2.23 H new ATOM 0 HH21 ARG A 8 -1.020 -2.500 -15.515 1.00 74.15 H new ATOM 0 HH22 ARG A 8 -2.722 -2.798 -15.882 1.00 74.15 H new TER 143 ARG A 8