USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 hydrogens (2 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 ASP N :NH3+ -119:sc= 0.15 (180deg=-1.53!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 16:sc= 0.891 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.981 3.818 4.877 1.00 0.00 N ATOM 2 CA ASP A 1 -1.702 3.979 4.208 1.00 0.00 C ATOM 3 C ASP A 1 -1.940 4.339 2.741 1.00 0.00 C ATOM 4 O ASP A 1 -3.085 4.457 2.305 1.00 0.00 O ATOM 5 CB ASP A 1 -0.890 2.682 4.251 1.00 0.00 C ATOM 6 CG ASP A 1 -0.787 2.032 5.632 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.808 1.459 6.068 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.313 2.119 6.220 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.060 4.512 5.647 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.751 3.969 4.195 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.049 2.857 5.269 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.151 4.767 4.721 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.338 1.967 3.561 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.116 2.888 3.887 1.00 0.00 H new ATOM 13 N ARG A 2 -0.841 4.502 2.017 1.00 0.00 N ATOM 14 CA ARG A 2 -0.917 4.845 0.608 1.00 0.00 C ATOM 15 C ARG A 2 -0.477 3.658 -0.252 1.00 0.00 C ATOM 16 O ARG A 2 -1.312 2.963 -0.829 1.00 0.00 O ATOM 17 CB ARG A 2 -0.034 6.052 0.287 1.00 0.00 C ATOM 18 CG ARG A 2 -0.075 6.381 -1.206 1.00 0.00 C ATOM 19 CD ARG A 2 1.301 6.182 -1.848 1.00 0.00 C ATOM 20 NE ARG A 2 2.295 7.065 -1.196 1.00 0.00 N ATOM 21 CZ ARG A 2 3.432 7.472 -1.776 1.00 0.00 C ATOM 22 NH1 ARG A 2 3.728 7.078 -3.023 1.00 0.00 N ATOM 23 NH2 ARG A 2 4.275 8.271 -1.108 1.00 0.00 N ATOM 0 H ARG A 2 0.107 4.403 2.381 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.954 5.097 0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.369 6.915 0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.993 5.846 0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.808 5.745 -1.703 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.401 7.412 -1.346 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.609 5.141 -1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.250 6.403 -2.914 1.00 0.00 H new ATOM 0 HE ARG A 2 2.102 7.383 -0.246 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.087 6.468 -3.531 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.594 7.388 -3.464 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.051 8.569 -0.159 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.141 8.581 -1.549 1.00 0.00 H new ATOM 37 N LEU A 3 0.832 3.463 -0.312 1.00 0.00 N ATOM 38 CA LEU A 3 1.392 2.373 -1.091 1.00 0.00 C ATOM 39 C LEU A 3 1.192 1.058 -0.336 1.00 0.00 C ATOM 40 O LEU A 3 0.987 0.010 -0.948 1.00 0.00 O ATOM 41 CB LEU A 3 2.853 2.662 -1.446 1.00 0.00 C ATOM 42 CG LEU A 3 3.791 1.455 -1.460 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.942 0.862 -0.056 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.327 0.409 -2.475 1.00 0.00 C ATOM 0 H LEU A 3 1.521 4.042 0.167 1.00 0.00 H new ATOM 0 HA LEU A 3 0.870 2.278 -2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.881 3.130 -2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.242 3.391 -0.735 1.00 0.00 H new ATOM 0 HG LEU A 3 4.777 1.794 -1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.614 0.005 -0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.353 1.616 0.615 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.967 0.542 0.311 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.013 -0.438 -2.464 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.325 0.068 -2.214 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.312 0.850 -3.472 1.00 0.00 H new ATOM 56 N TYR A 4 1.259 1.153 0.985 1.00 0.00 N ATOM 57 CA TYR A 4 1.088 -0.016 1.830 1.00 0.00 C ATOM 58 C TYR A 4 -0.393 -0.276 2.114 1.00 0.00 C ATOM 59 O TYR A 4 -0.746 -1.290 2.714 1.00 0.00 O ATOM 60 CB TYR A 4 1.799 0.306 3.144 1.00 0.00 C ATOM 61 CG TYR A 4 3.129 1.042 2.970 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.141 2.409 2.778 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.315 0.339 3.001 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.393 3.103 2.614 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.567 1.032 2.835 1.00 0.00 C ATOM 66 CZ TYR A 4 5.544 2.380 2.649 1.00 0.00 C ATOM 67 OH TYR A 4 6.726 3.034 2.494 1.00 0.00 O ATOM 0 H TYR A 4 1.430 2.023 1.490 1.00 0.00 H new ATOM 0 HA TYR A 4 1.492 -0.904 1.343 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.138 0.913 3.763 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.978 -0.623 3.685 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.212 2.958 2.751 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.305 -0.731 3.150 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.417 4.173 2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.503 0.494 2.858 1.00 0.00 H new ATOM 0 HH TYR A 4 7.464 2.391 2.542 1.00 0.00 H new ATOM 77 N SER A 5 -1.221 0.660 1.671 1.00 0.00 N ATOM 78 CA SER A 5 -2.655 0.545 1.870 1.00 0.00 C ATOM 79 C SER A 5 -3.264 -0.352 0.791 1.00 0.00 C ATOM 80 O SER A 5 -4.473 -0.574 0.772 1.00 0.00 O ATOM 81 CB SER A 5 -3.324 1.921 1.855 1.00 0.00 C ATOM 82 OG SER A 5 -4.681 1.850 1.424 1.00 0.00 O ATOM 0 H SER A 5 -0.925 1.501 1.175 1.00 0.00 H new ATOM 0 HA SER A 5 -2.829 0.095 2.847 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.283 2.355 2.854 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.768 2.587 1.195 1.00 0.00 H new ATOM 0 HG SER A 5 -4.989 0.920 1.463 1.00 0.00 H new ATOM 88 N PHE A 6 -2.397 -0.847 -0.081 1.00 0.00 N ATOM 89 CA PHE A 6 -2.834 -1.717 -1.161 1.00 0.00 C ATOM 90 C PHE A 6 -2.994 -3.158 -0.672 1.00 0.00 C ATOM 91 O PHE A 6 -3.068 -4.085 -1.478 1.00 0.00 O ATOM 92 CB PHE A 6 -1.747 -1.673 -2.238 1.00 0.00 C ATOM 93 CG PHE A 6 -0.352 -2.036 -1.727 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.182 -2.449 -0.443 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.721 -1.946 -2.559 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.113 -2.786 0.030 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.016 -2.283 -2.087 1.00 0.00 C ATOM 98 CZ PHE A 6 2.185 -2.696 -0.802 1.00 0.00 C ATOM 0 H PHE A 6 -1.394 -0.662 -0.062 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.798 -1.382 -1.543 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.018 -2.357 -3.042 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.716 -0.672 -2.668 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.033 -2.521 0.218 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.587 -1.618 -3.579 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.247 -3.114 1.050 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.867 -2.212 -2.748 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.171 -2.952 -0.442 1.00 0.00 H new ATOM 108 N GLY A 7 -3.047 -3.301 0.644 1.00 0.00 N ATOM 109 CA GLY A 7 -3.198 -4.614 1.249 1.00 0.00 C ATOM 110 C GLY A 7 -1.942 -5.463 1.035 1.00 0.00 C ATOM 111 O GLY A 7 -1.348 -5.951 1.996 1.00 0.00 O ATOM 0 H GLY A 7 -2.988 -2.529 1.309 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.392 -4.507 2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.062 -5.120 0.818 1.00 0.00 H new ATOM 115 N LEU A 8 -1.576 -5.614 -0.229 1.00 0.00 N ATOM 116 CA LEU A 8 -0.403 -6.395 -0.581 1.00 0.00 C ATOM 117 C LEU A 8 0.854 -5.563 -0.321 1.00 0.00 C ATOM 118 O LEU A 8 1.485 -5.075 -1.259 1.00 0.00 O ATOM 119 CB LEU A 8 -0.514 -6.912 -2.016 1.00 0.00 C ATOM 120 CG LEU A 8 -1.932 -7.160 -2.532 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.273 -6.206 -3.678 1.00 0.00 C ATOM 122 CD2 LEU A 8 -2.123 -8.625 -2.930 1.00 0.00 C ATOM 0 H LEU A 8 -2.072 -5.208 -1.023 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.333 -7.283 0.047 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.028 -6.195 -2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.046 -7.844 -2.090 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.631 -6.953 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.287 -6.404 -4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.204 -5.176 -3.327 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.571 -6.357 -4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.140 -8.774 -3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.415 -8.883 -3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.950 -9.263 -2.063 1.00 0.00 H new HETATM 134 N NH2 A 9 1.184 -5.427 0.955 1.00 0.00 N TER 137 NH2 A 9