USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 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 ASP N :NH3+ -163:sc= -0.0401 (180deg=-0.385) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.0379 X(o=-0.038,f=-0.19) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.303 0.800 -2.298 1.00 0.00 C ATOM 4 O ASP A 1 1.904 1.499 -3.113 1.00 0.00 O ATOM 5 CB ASP A 1 2.260 -1.423 -1.776 1.00 0.00 C ATOM 6 CG ASP A 1 3.659 -2.009 -1.577 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.994 -2.507 -0.492 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.431 -1.940 -2.608 1.00 0.00 O ATOM 0 H1 ASP A 1 1.951 -0.281 0.781 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.952 0.954 0.181 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.535 -0.673 -0.069 1.00 0.00 H new ATOM 0 HA ASP A 1 3.050 0.444 -1.051 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.536 -2.075 -1.287 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.027 -1.431 -2.841 1.00 0.00 H new ATOM 13 N MET A 2 -0.014 0.671 -2.246 1.00 0.00 N ATOM 14 CA MET A 2 -0.872 1.374 -3.185 1.00 0.00 C ATOM 15 C MET A 2 -0.628 2.883 -3.127 1.00 0.00 C ATOM 16 O MET A 2 -0.906 3.598 -4.090 1.00 0.00 O ATOM 17 CB MET A 2 -2.338 1.081 -2.855 1.00 0.00 C ATOM 18 CG MET A 2 -2.652 1.428 -1.399 1.00 0.00 C ATOM 19 SD MET A 2 -2.913 -0.065 -0.457 1.00 0.00 S ATOM 20 CE MET A 2 -3.959 0.567 0.844 1.00 0.00 C ATOM 0 H MET A 2 -0.508 0.090 -1.569 1.00 0.00 H new ATOM 0 HA MET A 2 -0.640 1.026 -4.191 1.00 0.00 H new ATOM 0 HB2 MET A 2 -2.985 1.656 -3.517 1.00 0.00 H new ATOM 0 HB3 MET A 2 -2.552 0.028 -3.036 1.00 0.00 H new ATOM 0 HG2 MET A 2 -1.831 2.001 -0.968 1.00 0.00 H new ATOM 0 HG3 MET A 2 -3.540 2.058 -1.350 1.00 0.00 H new ATOM 0 HE1 MET A 2 -4.218 -0.242 1.527 1.00 0.00 H new ATOM 0 HE2 MET A 2 -3.429 1.348 1.390 1.00 0.00 H new ATOM 0 HE3 MET A 2 -4.869 0.981 0.410 1.00 0.00 H new ATOM 30 N HIS A 3 -0.111 3.324 -1.990 1.00 0.00 N ATOM 31 CA HIS A 3 0.173 4.735 -1.794 1.00 0.00 C ATOM 32 C HIS A 3 1.187 5.204 -2.840 1.00 0.00 C ATOM 33 O HIS A 3 1.359 6.404 -3.049 1.00 0.00 O ATOM 34 CB HIS A 3 0.634 5.003 -0.360 1.00 0.00 C ATOM 35 CG HIS A 3 -0.253 5.959 0.402 1.00 0.00 C ATOM 36 ND1 HIS A 3 -1.625 5.800 0.489 1.00 0.00 N ATOM 37 CD2 HIS A 3 0.051 7.084 1.110 1.00 0.00 C ATOM 38 CE1 HIS A 3 -2.114 6.791 1.219 1.00 0.00 C ATOM 39 NE2 HIS A 3 -1.074 7.586 1.603 1.00 0.00 N ATOM 0 H HIS A 3 0.119 2.728 -1.194 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.738 5.316 -1.935 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.679 4.057 0.179 1.00 0.00 H new ATOM 0 HB3 HIS A 3 1.647 5.404 -0.384 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.040 7.497 1.246 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.154 6.943 1.467 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.149 8.427 2.175 1.00 0.00 H new ATOM 47 N ASP A 4 1.831 4.233 -3.470 1.00 0.00 N ATOM 48 CA ASP A 4 2.823 4.531 -4.489 1.00 0.00 C ATOM 49 C ASP A 4 2.137 5.202 -5.681 1.00 0.00 C ATOM 50 O ASP A 4 2.742 6.025 -6.366 1.00 0.00 O ATOM 51 CB ASP A 4 3.499 3.253 -4.991 1.00 0.00 C ATOM 52 CG ASP A 4 4.791 2.877 -4.264 1.00 0.00 C ATOM 53 OD1 ASP A 4 5.398 3.706 -3.569 1.00 0.00 O ATOM 54 OD2 ASP A 4 5.179 1.659 -4.435 1.00 0.00 O ATOM 0 H ASP A 4 1.685 3.239 -3.295 1.00 0.00 H new ATOM 0 HA ASP A 4 3.574 5.186 -4.047 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.794 2.427 -4.899 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.718 3.368 -6.053 1.00 0.00 H new ATOM 60 N PHE A 5 0.885 4.824 -5.892 1.00 0.00 N ATOM 61 CA PHE A 5 0.111 5.379 -6.989 1.00 0.00 C ATOM 62 C PHE A 5 -0.338 6.808 -6.676 1.00 0.00 C ATOM 63 O PHE A 5 -0.598 7.594 -7.585 1.00 0.00 O ATOM 64 CB PHE A 5 -1.125 4.494 -7.157 1.00 0.00 C ATOM 65 CG PHE A 5 -2.380 5.253 -7.595 1.00 0.00 C ATOM 66 CD1 PHE A 5 -2.413 5.871 -8.806 1.00 0.00 C ATOM 67 CD2 PHE A 5 -3.461 5.310 -6.772 1.00 0.00 C ATOM 68 CE1 PHE A 5 -3.577 6.576 -9.212 1.00 0.00 C ATOM 69 CE2 PHE A 5 -4.626 6.015 -7.178 1.00 0.00 C ATOM 70 CZ PHE A 5 -4.659 6.632 -8.389 1.00 0.00 C ATOM 0 H PHE A 5 0.387 4.140 -5.322 1.00 0.00 H new ATOM 0 HA PHE A 5 0.717 5.408 -7.895 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.907 3.719 -7.892 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.329 3.990 -6.212 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.554 5.826 -9.459 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.434 4.820 -5.810 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.603 7.067 -10.173 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.485 6.061 -6.525 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.545 7.167 -8.698 1.00 0.00 H new ATOM 80 N PHE A 6 -0.415 7.100 -5.386 1.00 0.00 N ATOM 81 CA PHE A 6 -0.829 8.420 -4.941 1.00 0.00 C ATOM 82 C PHE A 6 0.297 9.440 -5.130 1.00 0.00 C ATOM 83 O PHE A 6 0.038 10.620 -5.361 1.00 0.00 O ATOM 84 CB PHE A 6 -1.155 8.308 -3.451 1.00 0.00 C ATOM 85 CG PHE A 6 -2.470 7.585 -3.154 1.00 0.00 C ATOM 86 CD1 PHE A 6 -2.559 6.239 -3.324 1.00 0.00 C ATOM 87 CD2 PHE A 6 -3.551 8.289 -2.722 1.00 0.00 C ATOM 88 CE1 PHE A 6 -3.780 5.568 -3.049 1.00 0.00 C ATOM 89 CE2 PHE A 6 -4.772 7.618 -2.447 1.00 0.00 C ATOM 90 CZ PHE A 6 -4.861 6.271 -2.616 1.00 0.00 C ATOM 0 H PHE A 6 -0.198 6.445 -4.635 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.689 8.756 -5.521 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.342 7.782 -2.950 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.198 9.309 -3.023 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.701 5.680 -3.668 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.481 9.358 -2.588 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.850 4.499 -3.184 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.630 8.177 -2.104 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.789 5.760 -2.407 1.00 0.00 H new ATOM 100 N VAL A 7 1.522 8.947 -5.023 1.00 0.00 N ATOM 101 CA VAL A 7 2.688 9.800 -5.179 1.00 0.00 C ATOM 102 C VAL A 7 2.780 10.270 -6.632 1.00 0.00 C ATOM 103 O VAL A 7 3.299 11.351 -6.906 1.00 0.00 O ATOM 104 CB VAL A 7 3.943 9.062 -4.709 1.00 0.00 C ATOM 105 CG1 VAL A 7 5.204 9.867 -5.026 1.00 0.00 C ATOM 106 CG2 VAL A 7 3.861 8.737 -3.216 1.00 0.00 C ATOM 0 H VAL A 7 1.733 7.968 -4.830 1.00 0.00 H new ATOM 0 HA VAL A 7 2.597 10.689 -4.555 1.00 0.00 H new ATOM 0 HB VAL A 7 4.001 8.120 -5.254 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.081 9.320 -4.681 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.274 10.024 -6.102 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.157 10.832 -4.521 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.765 8.213 -2.908 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.766 9.662 -2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.993 8.105 -3.028 1.00 0.00 H new ATOM 116 N GLY A 8 2.268 9.435 -7.524 1.00 0.00 N ATOM 117 CA GLY A 8 2.286 9.752 -8.942 1.00 0.00 C ATOM 118 C GLY A 8 1.234 10.810 -9.281 1.00 0.00 C ATOM 119 O GLY A 8 1.291 11.429 -10.342 1.00 0.00 O ATOM 0 H GLY A 8 1.838 8.539 -7.292 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.275 10.113 -9.225 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.099 8.849 -9.523 1.00 0.00 H new ATOM 123 N LEU A 9 0.299 10.985 -8.359 1.00 0.00 N ATOM 124 CA LEU A 9 -0.764 11.958 -8.547 1.00 0.00 C ATOM 125 C LEU A 9 -0.267 13.339 -8.117 1.00 0.00 C ATOM 126 O LEU A 9 -0.803 14.358 -8.550 1.00 0.00 O ATOM 127 CB LEU A 9 -2.035 11.509 -7.823 1.00 0.00 C ATOM 128 CG LEU A 9 -3.335 12.180 -8.271 1.00 0.00 C ATOM 129 CD1 LEU A 9 -3.704 11.763 -9.696 1.00 0.00 C ATOM 130 CD2 LEU A 9 -4.466 11.900 -7.280 1.00 0.00 C ATOM 0 H LEU A 9 0.255 10.470 -7.480 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.033 12.030 -9.601 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.142 10.432 -7.953 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.905 11.690 -6.756 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.177 13.258 -8.282 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.632 12.254 -9.990 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.906 12.056 -10.379 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.837 10.682 -9.736 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.379 12.388 -7.622 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.633 10.825 -7.213 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.194 12.287 -6.298 1.00 0.00 H new ATOM 142 N MET A 10 0.752 13.329 -7.270 1.00 0.00 N ATOM 143 CA MET A 10 1.327 14.569 -6.776 1.00 0.00 C ATOM 144 C MET A 10 2.422 15.078 -7.716 1.00 0.00 C ATOM 145 O MET A 10 2.671 16.280 -7.791 1.00 0.00 O ATOM 146 CB MET A 10 1.916 14.340 -5.383 1.00 0.00 C ATOM 147 CG MET A 10 1.402 15.387 -4.392 1.00 0.00 C ATOM 148 SD MET A 10 2.330 16.901 -4.568 1.00 0.00 S ATOM 149 CE MET A 10 1.078 18.088 -4.110 1.00 0.00 C ATOM 0 H MET A 10 1.194 12.482 -6.913 1.00 0.00 H new ATOM 0 HA MET A 10 0.538 15.319 -6.727 1.00 0.00 H new ATOM 0 HB2 MET A 10 1.653 13.342 -5.032 1.00 0.00 H new ATOM 0 HB3 MET A 10 3.004 14.384 -5.432 1.00 0.00 H new ATOM 0 HG2 MET A 10 0.343 15.577 -4.568 1.00 0.00 H new ATOM 0 HG3 MET A 10 1.493 15.011 -3.373 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.493 19.094 -4.166 1.00 0.00 H new ATOM 0 HE2 MET A 10 0.232 18.006 -4.792 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.744 17.890 -3.092 1.00 0.00 H new