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+ 141:sc= 0.0776 (180deg=-0.121) 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 3.650 1.163 -4.496 1.00 31.23 N ATOM 2 CA LYS A 1 3.940 1.919 -3.283 1.00 63.50 C ATOM 3 C LYS A 1 5.273 1.487 -2.679 1.00 32.10 C ATOM 4 O LYS A 1 5.847 0.474 -3.079 1.00 3.20 O ATOM 5 CB LYS A 1 2.819 1.730 -2.259 1.00 30.31 C ATOM 6 CG LYS A 1 2.618 0.285 -1.837 1.00 33.42 C ATOM 7 CD LYS A 1 1.250 -0.232 -2.251 1.00 61.10 C ATOM 8 CE LYS A 1 1.019 -1.653 -1.761 1.00 65.53 C ATOM 9 NZ LYS A 1 1.176 -2.650 -2.857 1.00 5.13 N ATOM 0 H1 LYS A 1 2.635 0.937 -4.530 1.00 31.23 H new ATOM 0 H2 LYS A 1 3.906 1.731 -5.329 1.00 31.23 H new ATOM 0 H3 LYS A 1 4.202 0.281 -4.496 1.00 31.23 H new ATOM 0 HA LYS A 1 4.006 2.974 -3.549 1.00 63.50 H new ATOM 0 HB2 LYS A 1 3.040 2.330 -1.376 1.00 30.31 H new ATOM 0 HB3 LYS A 1 1.887 2.110 -2.678 1.00 30.31 H new ATOM 0 HG2 LYS A 1 3.394 -0.337 -2.284 1.00 33.42 H new ATOM 0 HG3 LYS A 1 2.727 0.202 -0.756 1.00 33.42 H new ATOM 0 HD2 LYS A 1 0.476 0.422 -1.850 1.00 61.10 H new ATOM 0 HD3 LYS A 1 1.162 -0.202 -3.337 1.00 61.10 H new ATOM 0 HE2 LYS A 1 1.723 -1.880 -0.960 1.00 65.53 H new ATOM 0 HE3 LYS A 1 0.018 -1.733 -1.338 1.00 65.53 H new ATOM 0 HZ1 LYS A 1 1.011 -3.606 -2.483 1.00 5.13 H new ATOM 0 HZ2 LYS A 1 0.488 -2.449 -3.610 1.00 5.13 H new ATOM 0 HZ3 LYS A 1 2.140 -2.592 -3.244 1.00 5.13 H new ATOM 23 N ARG A 2 5.758 2.260 -1.713 1.00 51.53 N ATOM 24 CA ARG A 2 7.022 1.957 -1.054 1.00 45.42 C ATOM 25 C ARG A 2 6.893 0.718 -0.173 1.00 41.13 C ATOM 26 O ARG A 2 5.796 0.311 0.211 1.00 5.41 O ATOM 27 CB ARG A 2 7.482 3.149 -0.212 1.00 53.11 C ATOM 28 CG ARG A 2 8.335 4.145 -0.980 1.00 64.32 C ATOM 29 CD ARG A 2 8.087 5.570 -0.511 1.00 64.21 C ATOM 30 NE ARG A 2 8.973 6.525 -1.171 1.00 4.24 N ATOM 31 CZ ARG A 2 8.912 7.838 -0.978 1.00 42.13 C ATOM 32 NH1 ARG A 2 8.012 8.349 -0.150 1.00 32.21 N ATOM 33 NH2 ARG A 2 9.753 8.643 -1.615 1.00 42.11 N ATOM 0 H ARG A 2 5.294 3.101 -1.369 1.00 51.53 H new ATOM 0 HA ARG A 2 7.766 1.757 -1.825 1.00 45.42 H new ATOM 0 HB2 ARG A 2 6.606 3.663 0.184 1.00 53.11 H new ATOM 0 HB3 ARG A 2 8.049 2.781 0.643 1.00 53.11 H new ATOM 0 HG2 ARG A 2 9.389 3.897 -0.853 1.00 64.32 H new ATOM 0 HG3 ARG A 2 8.116 4.068 -2.045 1.00 64.32 H new ATOM 0 HD2 ARG A 2 7.050 5.841 -0.708 1.00 64.21 H new ATOM 0 HD3 ARG A 2 8.232 5.627 0.568 1.00 64.21 H new ATOM 0 HE ARG A 2 9.677 6.164 -1.815 1.00 4.24 H new ATOM 0 HH11 ARG A 2 7.364 7.734 0.341 1.00 32.21 H new ATOM 0 HH12 ARG A 2 7.968 9.358 -0.004 1.00 32.21 H new ATOM 0 HH21 ARG A 2 10.447 8.254 -2.253 1.00 42.11 H new ATOM 0 HH22 ARG A 2 9.706 9.651 -1.466 1.00 42.11 H new ATOM 47 N PRO A 3 8.039 0.102 0.154 1.00 12.42 N ATOM 48 CA PRO A 3 8.080 -1.099 0.993 1.00 20.11 C ATOM 49 C PRO A 3 7.708 -0.807 2.443 1.00 43.12 C ATOM 50 O PRO A 3 7.636 0.345 2.870 1.00 2.43 O ATOM 51 CB PRO A 3 9.540 -1.550 0.896 1.00 53.33 C ATOM 52 CG PRO A 3 10.299 -0.308 0.577 1.00 70.32 C ATOM 53 CD PRO A 3 9.382 0.532 -0.269 1.00 3.13 C ATOM 0 HA PRO A 3 7.364 -1.851 0.662 1.00 20.11 H new ATOM 0 HB2 PRO A 3 9.881 -1.993 1.832 1.00 53.33 H new ATOM 0 HB3 PRO A 3 9.671 -2.304 0.120 1.00 53.33 H new ATOM 0 HG2 PRO A 3 10.583 0.220 1.487 1.00 70.32 H new ATOM 0 HG3 PRO A 3 11.220 -0.540 0.042 1.00 70.32 H new ATOM 0 HD2 PRO A 3 9.537 1.597 -0.094 1.00 3.13 H new ATOM 0 HD3 PRO A 3 9.544 0.357 -1.333 1.00 3.13 H new ATOM 61 N PRO A 4 7.467 -1.874 3.219 1.00 12.31 N ATOM 62 CA PRO A 4 7.099 -1.757 4.633 1.00 4.44 C ATOM 63 C PRO A 4 8.259 -1.269 5.495 1.00 22.42 C ATOM 64 O PRO A 4 9.425 -1.467 5.154 1.00 35.43 O ATOM 65 CB PRO A 4 6.711 -3.186 5.018 1.00 32.25 C ATOM 66 CG PRO A 4 7.456 -4.052 4.062 1.00 11.00 C ATOM 67 CD PRO A 4 7.534 -3.276 2.776 1.00 23.41 C ATOM 0 HA PRO A 4 6.303 -1.028 4.788 1.00 4.44 H new ATOM 0 HB2 PRO A 4 6.986 -3.407 6.049 1.00 32.25 H new ATOM 0 HB3 PRO A 4 5.635 -3.340 4.936 1.00 32.25 H new ATOM 0 HG2 PRO A 4 8.452 -4.283 4.439 1.00 11.00 H new ATOM 0 HG3 PRO A 4 6.943 -5.002 3.914 1.00 11.00 H new ATOM 0 HD2 PRO A 4 8.458 -3.483 2.237 1.00 23.41 H new ATOM 0 HD3 PRO A 4 6.711 -3.525 2.106 1.00 23.41 H new ATOM 75 N GLY A 5 7.932 -0.631 6.615 1.00 55.04 N ATOM 76 CA GLY A 5 8.958 -0.126 7.508 1.00 55.20 C ATOM 77 C GLY A 5 9.299 1.326 7.237 1.00 60.14 C ATOM 78 O GLY A 5 10.364 1.805 7.628 1.00 34.53 O ATOM 0 H GLY A 5 6.975 -0.455 6.920 1.00 55.04 H new ATOM 0 HA2 GLY A 5 8.621 -0.231 8.539 1.00 55.20 H new ATOM 0 HA3 GLY A 5 9.857 -0.733 7.403 1.00 55.20 H new ATOM 82 N PHE A 6 8.395 2.029 6.563 1.00 72.23 N ATOM 83 CA PHE A 6 8.607 3.434 6.237 1.00 52.34 C ATOM 84 C PHE A 6 8.558 4.298 7.494 1.00 63.41 C ATOM 85 O PHE A 6 7.670 4.143 8.332 1.00 50.41 O ATOM 86 CB PHE A 6 7.553 3.912 5.235 1.00 1.13 C ATOM 87 CG PHE A 6 6.172 4.009 5.818 1.00 23.55 C ATOM 88 CD1 PHE A 6 5.680 5.222 6.270 1.00 11.32 C ATOM 89 CD2 PHE A 6 5.367 2.885 5.915 1.00 11.25 C ATOM 90 CE1 PHE A 6 4.410 5.315 6.807 1.00 75.30 C ATOM 91 CE2 PHE A 6 4.096 2.972 6.451 1.00 73.41 C ATOM 92 CZ PHE A 6 3.617 4.187 6.898 1.00 11.43 C ATOM 0 H PHE A 6 7.508 1.648 6.232 1.00 72.23 H new ATOM 0 HA PHE A 6 9.596 3.531 5.789 1.00 52.34 H new ATOM 0 HB2 PHE A 6 7.846 4.889 4.850 1.00 1.13 H new ATOM 0 HB3 PHE A 6 7.533 3.228 4.387 1.00 1.13 H new ATOM 0 HD1 PHE A 6 6.296 6.106 6.202 1.00 11.32 H new ATOM 0 HD2 PHE A 6 5.737 1.931 5.568 1.00 11.25 H new ATOM 0 HE1 PHE A 6 4.038 6.267 7.155 1.00 75.30 H new ATOM 0 HE2 PHE A 6 3.478 2.089 6.520 1.00 73.41 H new ATOM 0 HZ PHE A 6 2.624 4.256 7.318 1.00 11.43 H new ATOM 102 N SER A 7 9.521 5.206 7.618 1.00 14.21 N ATOM 103 CA SER A 7 9.591 6.092 8.775 1.00 62.45 C ATOM 104 C SER A 7 8.393 7.036 8.810 1.00 64.14 C ATOM 105 O SER A 7 7.717 7.260 7.805 1.00 24.13 O ATOM 106 CB SER A 7 10.891 6.899 8.747 1.00 74.40 C ATOM 107 OG SER A 7 10.654 8.232 8.328 1.00 24.41 O ATOM 0 H SER A 7 10.263 5.348 6.932 1.00 14.21 H new ATOM 0 HA SER A 7 9.572 5.477 9.675 1.00 62.45 H new ATOM 0 HB2 SER A 7 11.343 6.901 9.739 1.00 74.40 H new ATOM 0 HB3 SER A 7 11.604 6.424 8.073 1.00 74.40 H new ATOM 0 HG SER A 7 11.499 8.728 8.320 1.00 24.41 H new ATOM 113 N PRO A 8 8.123 7.604 9.994 1.00 24.14 N ATOM 114 CA PRO A 8 7.007 8.534 10.190 1.00 22.24 C ATOM 115 C PRO A 8 7.236 9.870 9.492 1.00 61.33 C ATOM 116 O PRO A 8 8.349 10.396 9.487 1.00 40.35 O ATOM 117 CB PRO A 8 6.967 8.724 11.709 1.00 52.44 C ATOM 118 CG PRO A 8 8.356 8.438 12.163 1.00 3.35 C ATOM 119 CD PRO A 8 8.887 7.382 11.234 1.00 42.43 C ATOM 0 HA PRO A 8 6.078 8.150 9.770 1.00 22.24 H new ATOM 0 HB2 PRO A 8 6.665 9.737 11.973 1.00 52.44 H new ATOM 0 HB3 PRO A 8 6.251 8.046 12.174 1.00 52.44 H new ATOM 0 HG2 PRO A 8 8.972 9.337 12.125 1.00 3.35 H new ATOM 0 HG3 PRO A 8 8.365 8.089 13.196 1.00 3.35 H new ATOM 0 HD2 PRO A 8 9.959 7.492 11.071 1.00 42.43 H new ATOM 0 HD3 PRO A 8 8.727 6.380 11.631 1.00 42.43 H new ATOM 127 N PHE A 9 6.176 10.414 8.903 1.00 62.51 N ATOM 128 CA PHE A 9 6.262 11.689 8.200 1.00 21.45 C ATOM 129 C PHE A 9 6.281 12.853 9.187 1.00 72.32 C ATOM 130 O PHE A 9 6.287 14.017 8.788 1.00 63.53 O ATOM 131 CB PHE A 9 5.086 11.843 7.234 1.00 32.12 C ATOM 132 CG PHE A 9 5.503 11.958 5.796 1.00 53.41 C ATOM 133 CD1 PHE A 9 6.298 10.987 5.211 1.00 25.53 C ATOM 134 CD2 PHE A 9 5.099 13.039 5.029 1.00 42.44 C ATOM 135 CE1 PHE A 9 6.684 11.090 3.888 1.00 74.42 C ATOM 136 CE2 PHE A 9 5.481 13.148 3.705 1.00 71.53 C ATOM 137 CZ PHE A 9 6.275 12.172 3.134 1.00 40.21 C ATOM 0 H PHE A 9 5.247 9.992 8.899 1.00 62.51 H new ATOM 0 HA PHE A 9 7.193 11.701 7.633 1.00 21.45 H new ATOM 0 HB2 PHE A 9 4.421 10.986 7.344 1.00 32.12 H new ATOM 0 HB3 PHE A 9 4.513 12.728 7.510 1.00 32.12 H new ATOM 0 HD1 PHE A 9 6.621 10.138 5.796 1.00 25.53 H new ATOM 0 HD2 PHE A 9 4.479 13.805 5.471 1.00 42.44 H new ATOM 0 HE1 PHE A 9 7.305 10.325 3.445 1.00 74.42 H new ATOM 0 HE2 PHE A 9 5.159 13.995 3.118 1.00 71.53 H new ATOM 0 HZ PHE A 9 6.575 12.255 2.100 1.00 40.21 H new TER 147 PHE A 9