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+ 129:sc= 0.0834 (180deg=-0.0123) 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 1.836 0.992 -4.586 1.00 44.30 N ATOM 2 CA LYS A 1 1.852 1.441 -3.199 1.00 15.02 C ATOM 3 C LYS A 1 3.282 1.614 -2.698 1.00 61.34 C ATOM 4 O LYS A 1 4.223 1.074 -3.281 1.00 52.00 O ATOM 5 CB LYS A 1 1.106 0.443 -2.310 1.00 62.41 C ATOM 6 CG LYS A 1 1.737 -0.939 -2.285 1.00 43.33 C ATOM 7 CD LYS A 1 1.259 -1.749 -1.092 1.00 50.11 C ATOM 8 CE LYS A 1 2.264 -2.825 -0.710 1.00 74.24 C ATOM 9 NZ LYS A 1 2.419 -2.941 0.766 1.00 14.22 N ATOM 0 H1 LYS A 1 1.221 0.158 -4.674 1.00 44.30 H new ATOM 0 H2 LYS A 1 1.474 1.755 -5.194 1.00 44.30 H new ATOM 0 H3 LYS A 1 2.801 0.743 -4.881 1.00 44.30 H new ATOM 0 HA LYS A 1 1.350 2.408 -3.151 1.00 15.02 H new ATOM 0 HB2 LYS A 1 1.067 0.834 -1.293 1.00 62.41 H new ATOM 0 HB3 LYS A 1 0.077 0.357 -2.659 1.00 62.41 H new ATOM 0 HG2 LYS A 1 1.493 -1.468 -3.206 1.00 43.33 H new ATOM 0 HG3 LYS A 1 2.822 -0.844 -2.250 1.00 43.33 H new ATOM 0 HD2 LYS A 1 1.094 -1.086 -0.243 1.00 50.11 H new ATOM 0 HD3 LYS A 1 0.300 -2.212 -1.326 1.00 50.11 H new ATOM 0 HE2 LYS A 1 1.942 -3.783 -1.118 1.00 74.24 H new ATOM 0 HE3 LYS A 1 3.230 -2.595 -1.160 1.00 74.24 H new ATOM 0 HZ1 LYS A 1 3.112 -3.685 0.985 1.00 14.22 H new ATOM 0 HZ2 LYS A 1 2.750 -2.034 1.153 1.00 14.22 H new ATOM 0 HZ3 LYS A 1 1.503 -3.185 1.193 1.00 14.22 H new ATOM 23 N ARG A 2 3.438 2.368 -1.615 1.00 63.13 N ATOM 24 CA ARG A 2 4.754 2.611 -1.037 1.00 23.11 C ATOM 25 C ARG A 2 4.842 2.037 0.374 1.00 1.55 C ATOM 26 O ARG A 2 3.832 1.779 1.030 1.00 5.30 O ATOM 27 CB ARG A 2 5.054 4.111 -1.009 1.00 34.20 C ATOM 28 CG ARG A 2 5.729 4.621 -2.271 1.00 63.34 C ATOM 29 CD ARG A 2 4.749 5.360 -3.168 1.00 51.32 C ATOM 30 NE ARG A 2 4.148 6.507 -2.493 1.00 54.20 N ATOM 31 CZ ARG A 2 4.757 7.679 -2.352 1.00 13.31 C ATOM 32 NH1 ARG A 2 5.978 7.858 -2.837 1.00 13.22 N ATOM 33 NH2 ARG A 2 4.144 8.675 -1.725 1.00 41.50 N ATOM 0 H ARG A 2 2.670 2.821 -1.120 1.00 63.13 H new ATOM 0 HA ARG A 2 5.495 2.111 -1.661 1.00 23.11 H new ATOM 0 HB2 ARG A 2 4.122 4.656 -0.860 1.00 34.20 H new ATOM 0 HB3 ARG A 2 5.692 4.329 -0.152 1.00 34.20 H new ATOM 0 HG2 ARG A 2 6.550 5.286 -2.002 1.00 63.34 H new ATOM 0 HG3 ARG A 2 6.163 3.783 -2.817 1.00 63.34 H new ATOM 0 HD2 ARG A 2 5.264 5.698 -4.067 1.00 51.32 H new ATOM 0 HD3 ARG A 2 3.964 4.675 -3.489 1.00 51.32 H new ATOM 0 HE ARG A 2 3.209 6.402 -2.109 1.00 54.20 H new ATOM 0 HH11 ARG A 2 6.452 7.095 -3.320 1.00 13.22 H new ATOM 0 HH12 ARG A 2 6.443 8.759 -2.727 1.00 13.22 H new ATOM 0 HH21 ARG A 2 3.205 8.541 -1.351 1.00 41.50 H new ATOM 0 HH22 ARG A 2 4.612 9.575 -1.617 1.00 41.50 H new ATOM 47 N PRO A 3 6.078 1.833 0.854 1.00 32.54 N ATOM 48 CA PRO A 3 6.327 1.288 2.192 1.00 21.42 C ATOM 49 C PRO A 3 5.955 2.270 3.297 1.00 1.51 C ATOM 50 O PRO A 3 5.715 3.453 3.054 1.00 45.41 O ATOM 51 CB PRO A 3 7.836 1.027 2.194 1.00 55.33 C ATOM 52 CG PRO A 3 8.385 1.978 1.187 1.00 0.21 C ATOM 53 CD PRO A 3 7.327 2.118 0.128 1.00 33.51 C ATOM 0 HA PRO A 3 5.727 0.400 2.388 1.00 21.42 H new ATOM 0 HB2 PRO A 3 8.267 1.202 3.180 1.00 55.33 H new ATOM 0 HB3 PRO A 3 8.060 -0.006 1.927 1.00 55.33 H new ATOM 0 HG2 PRO A 3 8.610 2.942 1.643 1.00 0.21 H new ATOM 0 HG3 PRO A 3 9.315 1.602 0.762 1.00 0.21 H new ATOM 0 HD2 PRO A 3 7.321 3.119 -0.304 1.00 33.51 H new ATOM 0 HD3 PRO A 3 7.484 1.417 -0.692 1.00 33.51 H new ATOM 61 N PRO A 4 5.905 1.772 4.541 1.00 3.24 N ATOM 62 CA PRO A 4 5.564 2.591 5.709 1.00 60.53 C ATOM 63 C PRO A 4 6.657 3.597 6.050 1.00 10.54 C ATOM 64 O PRO A 4 7.845 3.294 5.958 1.00 65.44 O ATOM 65 CB PRO A 4 5.415 1.561 6.832 1.00 11.40 C ATOM 66 CG PRO A 4 6.259 0.410 6.406 1.00 41.43 C ATOM 67 CD PRO A 4 6.179 0.372 4.905 1.00 61.34 C ATOM 0 HA PRO A 4 4.669 3.190 5.540 1.00 60.53 H new ATOM 0 HB2 PRO A 4 5.750 1.966 7.787 1.00 11.40 H new ATOM 0 HB3 PRO A 4 4.374 1.263 6.960 1.00 11.40 H new ATOM 0 HG2 PRO A 4 7.289 0.537 6.739 1.00 41.43 H new ATOM 0 HG3 PRO A 4 5.896 -0.522 6.840 1.00 41.43 H new ATOM 0 HD2 PRO A 4 7.109 0.017 4.462 1.00 61.34 H new ATOM 0 HD3 PRO A 4 5.388 -0.294 4.562 1.00 61.34 H new ATOM 75 N GLY A 5 6.246 4.798 6.447 1.00 42.42 N ATOM 76 CA GLY A 5 7.203 5.832 6.797 1.00 64.43 C ATOM 77 C GLY A 5 7.410 6.834 5.678 1.00 33.41 C ATOM 78 O GLY A 5 7.869 7.951 5.913 1.00 3.41 O ATOM 0 H GLY A 5 5.268 5.073 6.532 1.00 42.42 H new ATOM 0 HA2 GLY A 5 6.858 6.355 7.689 1.00 64.43 H new ATOM 0 HA3 GLY A 5 8.158 5.369 7.047 1.00 64.43 H new ATOM 82 N PHE A 6 7.071 6.433 4.457 1.00 10.11 N ATOM 83 CA PHE A 6 7.224 7.303 3.297 1.00 2.31 C ATOM 84 C PHE A 6 6.147 8.384 3.282 1.00 4.42 C ATOM 85 O PHE A 6 4.963 8.098 3.458 1.00 41.53 O ATOM 86 CB PHE A 6 7.158 6.484 2.006 1.00 4.33 C ATOM 87 CG PHE A 6 8.450 6.468 1.241 1.00 64.54 C ATOM 88 CD1 PHE A 6 9.596 5.926 1.801 1.00 60.34 C ATOM 89 CD2 PHE A 6 8.519 6.994 -0.039 1.00 44.22 C ATOM 90 CE1 PHE A 6 10.787 5.908 1.099 1.00 54.35 C ATOM 91 CE2 PHE A 6 9.707 6.979 -0.746 1.00 51.22 C ATOM 92 CZ PHE A 6 10.842 6.437 -0.176 1.00 61.22 C ATOM 0 H PHE A 6 6.689 5.511 4.246 1.00 10.11 H new ATOM 0 HA PHE A 6 8.199 7.786 3.363 1.00 2.31 H new ATOM 0 HB2 PHE A 6 6.876 5.460 2.249 1.00 4.33 H new ATOM 0 HB3 PHE A 6 6.372 6.888 1.368 1.00 4.33 H new ATOM 0 HD1 PHE A 6 9.558 5.513 2.798 1.00 60.34 H new ATOM 0 HD2 PHE A 6 7.635 7.420 -0.489 1.00 44.22 H new ATOM 0 HE1 PHE A 6 11.672 5.481 1.546 1.00 54.35 H new ATOM 0 HE2 PHE A 6 9.747 7.391 -1.744 1.00 51.22 H new ATOM 0 HZ PHE A 6 11.771 6.427 -0.726 1.00 61.22 H new ATOM 102 N SER A 7 6.568 9.628 3.072 1.00 63.40 N ATOM 103 CA SER A 7 5.642 10.753 3.038 1.00 34.14 C ATOM 104 C SER A 7 5.771 11.525 1.729 1.00 65.22 C ATOM 105 O SER A 7 6.773 11.430 1.020 1.00 44.34 O ATOM 106 CB SER A 7 5.898 11.688 4.222 1.00 22.30 C ATOM 107 OG SER A 7 6.732 11.071 5.187 1.00 23.14 O ATOM 0 H SER A 7 7.545 9.881 2.923 1.00 63.40 H new ATOM 0 HA SER A 7 4.628 10.358 3.108 1.00 34.14 H new ATOM 0 HB2 SER A 7 6.364 12.608 3.869 1.00 22.30 H new ATOM 0 HB3 SER A 7 4.950 11.967 4.681 1.00 22.30 H new ATOM 0 HG SER A 7 6.882 11.689 5.933 1.00 23.14 H new ATOM 113 N PRO A 8 4.734 12.308 1.399 1.00 34.21 N ATOM 114 CA PRO A 8 4.707 13.112 0.174 1.00 53.21 C ATOM 115 C PRO A 8 5.694 14.273 0.221 1.00 40.31 C ATOM 116 O PRO A 8 5.988 14.808 1.290 1.00 3.21 O ATOM 117 CB PRO A 8 3.269 13.635 0.124 1.00 32.31 C ATOM 118 CG PRO A 8 2.816 13.633 1.543 1.00 11.33 C ATOM 119 CD PRO A 8 3.507 12.469 2.197 1.00 33.23 C ATOM 0 HA PRO A 8 4.994 12.530 -0.702 1.00 53.21 H new ATOM 0 HB2 PRO A 8 3.227 14.637 -0.304 1.00 32.31 H new ATOM 0 HB3 PRO A 8 2.637 12.997 -0.494 1.00 32.31 H new ATOM 0 HG2 PRO A 8 3.076 14.569 2.037 1.00 11.33 H new ATOM 0 HG3 PRO A 8 1.733 13.530 1.607 1.00 11.33 H new ATOM 0 HD2 PRO A 8 3.732 12.672 3.244 1.00 33.23 H new ATOM 0 HD3 PRO A 8 2.891 11.570 2.172 1.00 33.23 H new ATOM 127 N PHE A 9 6.203 14.659 -0.945 1.00 15.23 N ATOM 128 CA PHE A 9 7.158 15.757 -1.036 1.00 53.31 C ATOM 129 C PHE A 9 6.803 16.692 -2.189 1.00 62.21 C ATOM 130 O PHE A 9 5.667 16.709 -2.660 1.00 35.13 O ATOM 131 CB PHE A 9 8.576 15.214 -1.223 1.00 33.32 C ATOM 132 CG PHE A 9 8.773 14.486 -2.522 1.00 54.31 C ATOM 133 CD1 PHE A 9 9.472 15.077 -3.563 1.00 35.53 C ATOM 134 CD2 PHE A 9 8.258 13.213 -2.703 1.00 62.50 C ATOM 135 CE1 PHE A 9 9.655 14.410 -4.760 1.00 31.24 C ATOM 136 CE2 PHE A 9 8.439 12.541 -3.897 1.00 73.14 C ATOM 137 CZ PHE A 9 9.137 13.141 -4.927 1.00 72.33 C ATOM 0 H PHE A 9 5.970 14.228 -1.839 1.00 15.23 H new ATOM 0 HA PHE A 9 7.113 16.323 -0.105 1.00 53.31 H new ATOM 0 HB2 PHE A 9 9.283 16.042 -1.169 1.00 33.32 H new ATOM 0 HB3 PHE A 9 8.810 14.540 -0.399 1.00 33.32 H new ATOM 0 HD1 PHE A 9 9.878 16.070 -3.438 1.00 35.53 H new ATOM 0 HD2 PHE A 9 7.709 12.740 -1.902 1.00 62.50 H new ATOM 0 HE1 PHE A 9 10.202 14.881 -5.563 1.00 31.24 H new ATOM 0 HE2 PHE A 9 8.035 11.548 -4.025 1.00 73.14 H new ATOM 0 HZ PHE A 9 9.277 12.618 -5.862 1.00 72.33 H new TER 147 PHE A 9