USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 57 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 VAL N :NH3+ -161:sc= -0.055 (180deg=-0.584) USER MOD Single : A 4 HIS : no HD1:sc= -0.031 K(o=-0.031,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.638 0.331 -2.328 1.00 0.00 N ATOM 2 CA VAL A 1 0.847 -0.883 -2.161 1.00 0.00 C ATOM 3 C VAL A 1 1.744 -2.107 -2.014 1.00 0.00 C ATOM 4 O VAL A 1 1.639 -2.853 -1.040 1.00 0.00 O ATOM 5 CB VAL A 1 -0.108 -1.099 -3.350 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.954 -2.345 -3.135 1.00 0.00 C ATOM 7 CG2 VAL A 1 -0.988 0.125 -3.555 1.00 0.00 C ATOM 0 H1 VAL A 1 1.052 1.161 -2.106 1.00 0.00 H new ATOM 0 H2 VAL A 1 2.456 0.303 -1.686 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.971 0.396 -3.311 1.00 0.00 H new ATOM 0 HA VAL A 1 0.259 -0.756 -1.252 1.00 0.00 H new ATOM 0 HB VAL A 1 0.488 -1.245 -4.251 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.623 -2.482 -3.985 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.304 -3.215 -3.041 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.543 -2.232 -2.225 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -1.657 -0.045 -4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -1.577 0.304 -2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -0.362 0.994 -3.757 1.00 0.00 H new ATOM 17 N ASP A 2 2.627 -2.307 -2.987 1.00 0.00 N ATOM 18 CA ASP A 2 3.544 -3.440 -2.965 1.00 0.00 C ATOM 19 C ASP A 2 4.959 -3.000 -3.329 1.00 0.00 C ATOM 20 O ASP A 2 5.270 -2.783 -4.501 1.00 0.00 O ATOM 21 CB ASP A 2 3.070 -4.526 -3.932 1.00 0.00 C ATOM 22 CG ASP A 2 2.768 -3.979 -5.314 1.00 0.00 C ATOM 23 OD1 ASP A 2 1.692 -3.370 -5.489 1.00 0.00 O ATOM 24 OD2 ASP A 2 3.608 -4.160 -6.220 1.00 0.00 O ATOM 0 H ASP A 2 2.727 -1.699 -3.800 1.00 0.00 H new ATOM 0 HA ASP A 2 3.557 -3.846 -1.953 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.835 -5.299 -4.009 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.176 -5.002 -3.529 1.00 0.00 H new ATOM 29 N ILE A 3 5.811 -2.869 -2.318 1.00 0.00 N ATOM 30 CA ILE A 3 7.192 -2.455 -2.532 1.00 0.00 C ATOM 31 C ILE A 3 8.127 -3.659 -2.574 1.00 0.00 C ATOM 32 O ILE A 3 9.317 -3.546 -2.279 1.00 0.00 O ATOM 33 CB ILE A 3 7.667 -1.489 -1.431 1.00 0.00 C ATOM 34 CG1 ILE A 3 7.610 -2.172 -0.063 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.820 -0.225 -1.433 1.00 0.00 C ATOM 36 CD1 ILE A 3 8.964 -2.614 0.449 1.00 0.00 C ATOM 0 H ILE A 3 5.569 -3.044 -1.343 1.00 0.00 H new ATOM 0 HA ILE A 3 7.222 -1.941 -3.493 1.00 0.00 H new ATOM 0 HB ILE A 3 8.701 -1.211 -1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.164 -1.487 0.658 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.953 -3.040 -0.126 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.168 0.448 -0.649 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.907 0.270 -2.400 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.777 -0.485 -1.251 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.847 -3.090 1.423 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.404 -3.324 -0.251 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.617 -1.747 0.545 1.00 0.00 H new ATOM 48 N HIS A 4 7.580 -4.813 -2.945 1.00 0.00 N ATOM 49 CA HIS A 4 8.366 -6.039 -3.029 1.00 0.00 C ATOM 50 C HIS A 4 8.525 -6.484 -4.480 1.00 0.00 C ATOM 51 O HIS A 4 7.546 -6.596 -5.217 1.00 0.00 O ATOM 52 CB HIS A 4 7.705 -7.150 -2.212 1.00 0.00 C ATOM 53 CG HIS A 4 8.497 -8.421 -2.179 1.00 0.00 C ATOM 54 ND1 HIS A 4 9.866 -8.459 -2.346 1.00 0.00 N ATOM 55 CD2 HIS A 4 8.106 -9.703 -1.994 1.00 0.00 C ATOM 56 CE1 HIS A 4 10.281 -9.711 -2.268 1.00 0.00 C ATOM 57 NE2 HIS A 4 9.233 -10.485 -2.054 1.00 0.00 N ATOM 0 H HIS A 4 6.597 -4.924 -3.192 1.00 0.00 H new ATOM 0 HA HIS A 4 9.355 -5.836 -2.619 1.00 0.00 H new ATOM 0 HB2 HIS A 4 7.554 -6.799 -1.191 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.718 -7.357 -2.627 1.00 0.00 H new ATOM 0 HD2 HIS A 4 7.096 -10.047 -1.830 1.00 0.00 H new ATOM 0 HE1 HIS A 4 11.304 -10.045 -2.363 1.00 0.00 H new ATOM 0 HE2 HIS A 4 9.257 -11.499 -1.950 1.00 0.00 H new ATOM 65 N VAL A 5 9.767 -6.736 -4.883 1.00 0.00 N ATOM 66 CA VAL A 5 10.054 -7.169 -6.246 1.00 0.00 C ATOM 67 C VAL A 5 9.468 -8.549 -6.519 1.00 0.00 C ATOM 68 O VAL A 5 8.731 -9.095 -5.698 1.00 0.00 O ATOM 69 CB VAL A 5 11.570 -7.205 -6.515 1.00 0.00 C ATOM 70 CG1 VAL A 5 12.200 -5.855 -6.206 1.00 0.00 C ATOM 71 CG2 VAL A 5 12.229 -8.308 -5.701 1.00 0.00 C ATOM 0 H VAL A 5 10.589 -6.648 -4.286 1.00 0.00 H new ATOM 0 HA VAL A 5 9.591 -6.442 -6.913 1.00 0.00 H new ATOM 0 HB VAL A 5 11.729 -7.420 -7.572 1.00 0.00 H new ATOM 0 HG11 VAL A 5 13.271 -5.900 -6.402 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.748 -5.090 -6.836 1.00 0.00 H new ATOM 0 HG13 VAL A 5 12.033 -5.607 -5.158 1.00 0.00 H new ATOM 0 HG21 VAL A 5 13.300 -8.319 -5.903 1.00 0.00 H new ATOM 0 HG22 VAL A 5 12.062 -8.126 -4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 5 11.798 -9.270 -5.976 1.00 0.00 H new ATOM 81 N TRP A 6 9.800 -9.108 -7.677 1.00 0.00 N ATOM 82 CA TRP A 6 9.306 -10.426 -8.059 1.00 0.00 C ATOM 83 C TRP A 6 10.023 -11.523 -7.279 1.00 0.00 C ATOM 84 O TRP A 6 11.221 -11.426 -7.014 1.00 0.00 O ATOM 85 CB TRP A 6 9.490 -10.647 -9.561 1.00 0.00 C ATOM 86 CG TRP A 6 8.349 -10.128 -10.382 1.00 0.00 C ATOM 87 CD1 TRP A 6 7.397 -10.868 -11.023 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.042 -8.755 -10.652 1.00 0.00 C ATOM 89 NE1 TRP A 6 6.517 -10.038 -11.675 1.00 0.00 N ATOM 90 CE2 TRP A 6 6.890 -8.738 -11.462 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.627 -7.540 -10.286 1.00 0.00 C ATOM 92 CZ2 TRP A 6 6.315 -7.552 -11.912 1.00 0.00 C ATOM 93 CZ3 TRP A 6 8.055 -6.364 -10.733 1.00 0.00 C ATOM 94 CH2 TRP A 6 6.909 -6.377 -11.538 1.00 0.00 C ATOM 0 H TRP A 6 10.409 -8.669 -8.368 1.00 0.00 H new ATOM 0 HA TRP A 6 8.243 -10.472 -7.820 1.00 0.00 H new ATOM 0 HB2 TRP A 6 10.411 -10.160 -9.882 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.610 -11.713 -9.752 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.344 -11.947 -11.018 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.716 -10.341 -12.228 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.510 -7.520 -9.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.432 -7.559 -12.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.499 -5.419 -10.457 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.485 -5.441 -11.870 1.00 0.00 H new ATOM 105 N ASP A 7 9.283 -12.564 -6.915 1.00 0.00 N ATOM 106 CA ASP A 7 9.850 -13.680 -6.167 1.00 0.00 C ATOM 107 C ASP A 7 10.003 -14.910 -7.057 1.00 0.00 C ATOM 108 O ASP A 7 9.941 -16.043 -6.583 1.00 0.00 O ATOM 109 CB ASP A 7 8.969 -14.014 -4.962 1.00 0.00 C ATOM 110 CG ASP A 7 7.581 -14.469 -5.369 1.00 0.00 C ATOM 111 OD1 ASP A 7 6.835 -13.652 -5.949 1.00 0.00 O ATOM 112 OD2 ASP A 7 7.240 -15.641 -5.107 1.00 0.00 O ATOM 0 H ASP A 7 8.289 -12.659 -7.126 1.00 0.00 H new ATOM 0 HA ASP A 7 10.838 -13.384 -5.815 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.446 -14.796 -4.372 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.887 -13.136 -4.321 1.00 0.00 H new ATOM 117 N GLY A 8 10.203 -14.676 -8.351 1.00 0.00 N ATOM 118 CA GLY A 8 10.360 -15.774 -9.287 1.00 0.00 C ATOM 119 C GLY A 8 9.039 -16.229 -9.874 1.00 0.00 C ATOM 120 O GLY A 8 8.927 -17.348 -10.376 1.00 0.00 O ATOM 0 H GLY A 8 10.259 -13.746 -8.767 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.026 -15.467 -10.094 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.837 -16.613 -8.781 1.00 0.00 H new