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+ -172:sc= -0.666 (180deg=-0.852) USER MOD Single : A 4 HIS : no HD1:sc= -0.137 K(o=-0.14,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.053 0.527 -4.233 1.00 0.00 N ATOM 2 CA VAL A 1 1.446 -0.077 -3.053 1.00 0.00 C ATOM 3 C VAL A 1 2.314 -1.203 -2.504 1.00 0.00 C ATOM 4 O VAL A 1 2.330 -1.459 -1.299 1.00 0.00 O ATOM 5 CB VAL A 1 0.043 -0.630 -3.364 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.880 0.485 -3.831 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.125 -1.736 -4.405 1.00 0.00 C ATOM 0 H1 VAL A 1 1.514 1.374 -4.506 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.035 0.795 -4.020 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.043 -0.157 -5.017 1.00 0.00 H new ATOM 0 HA VAL A 1 1.360 0.710 -2.304 1.00 0.00 H new ATOM 0 HB VAL A 1 -0.372 -1.053 -2.449 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.867 0.075 -4.046 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.963 1.240 -3.049 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -0.472 0.941 -4.733 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -0.876 -2.115 -4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.561 -1.341 -5.322 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.749 -2.546 -4.027 1.00 0.00 H new ATOM 17 N ASP A 2 3.036 -1.874 -3.394 1.00 0.00 N ATOM 18 CA ASP A 2 3.909 -2.974 -2.999 1.00 0.00 C ATOM 19 C ASP A 2 5.344 -2.717 -3.450 1.00 0.00 C ATOM 20 O ASP A 2 5.629 -2.664 -4.647 1.00 0.00 O ATOM 21 CB ASP A 2 3.404 -4.291 -3.589 1.00 0.00 C ATOM 22 CG ASP A 2 3.264 -4.235 -5.098 1.00 0.00 C ATOM 23 OD1 ASP A 2 2.397 -3.480 -5.586 1.00 0.00 O ATOM 24 OD2 ASP A 2 4.023 -4.945 -5.790 1.00 0.00 O ATOM 0 H ASP A 2 3.034 -1.676 -4.395 1.00 0.00 H new ATOM 0 HA ASP A 2 3.896 -3.044 -1.911 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.092 -5.093 -3.321 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.439 -4.537 -3.147 1.00 0.00 H new ATOM 29 N ILE A 3 6.242 -2.557 -2.484 1.00 0.00 N ATOM 30 CA ILE A 3 7.647 -2.306 -2.782 1.00 0.00 C ATOM 31 C ILE A 3 8.453 -3.600 -2.762 1.00 0.00 C ATOM 32 O ILE A 3 9.661 -3.588 -2.522 1.00 0.00 O ATOM 33 CB ILE A 3 8.266 -1.313 -1.780 1.00 0.00 C ATOM 34 CG1 ILE A 3 8.198 -1.879 -0.360 1.00 0.00 C ATOM 35 CG2 ILE A 3 7.554 0.029 -1.857 1.00 0.00 C ATOM 36 CD1 ILE A 3 9.519 -2.418 0.139 1.00 0.00 C ATOM 0 H ILE A 3 6.022 -2.597 -1.489 1.00 0.00 H new ATOM 0 HA ILE A 3 7.685 -1.873 -3.781 1.00 0.00 H new ATOM 0 HB ILE A 3 9.314 -1.161 -2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.854 -1.098 0.318 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.455 -2.676 -0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.002 0.720 -1.143 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.650 0.434 -2.864 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.499 -0.105 -1.619 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.396 -2.803 1.151 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.855 -3.222 -0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 3 10.260 -1.619 0.142 1.00 0.00 H new ATOM 48 N HIS A 4 7.777 -4.716 -3.018 1.00 0.00 N ATOM 49 CA HIS A 4 8.431 -6.020 -3.032 1.00 0.00 C ATOM 50 C HIS A 4 7.777 -6.945 -4.054 1.00 0.00 C ATOM 51 O HIS A 4 6.579 -6.847 -4.318 1.00 0.00 O ATOM 52 CB HIS A 4 8.377 -6.656 -1.642 1.00 0.00 C ATOM 53 CG HIS A 4 9.508 -7.601 -1.372 1.00 0.00 C ATOM 54 ND1 HIS A 4 9.640 -8.818 -2.006 1.00 0.00 N ATOM 55 CD2 HIS A 4 10.563 -7.500 -0.530 1.00 0.00 C ATOM 56 CE1 HIS A 4 10.726 -9.426 -1.565 1.00 0.00 C ATOM 57 NE2 HIS A 4 11.305 -8.647 -0.669 1.00 0.00 N ATOM 0 H HIS A 4 6.777 -4.743 -3.218 1.00 0.00 H new ATOM 0 HA HIS A 4 9.473 -5.873 -3.316 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.386 -5.867 -0.890 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.433 -7.191 -1.532 1.00 0.00 H new ATOM 0 HD2 HIS A 4 10.781 -6.672 0.128 1.00 0.00 H new ATOM 0 HE1 HIS A 4 11.081 -10.395 -1.883 1.00 0.00 H new ATOM 0 HE2 HIS A 4 12.164 -8.863 -0.163 1.00 0.00 H new ATOM 65 N VAL A 5 8.573 -7.843 -4.627 1.00 0.00 N ATOM 66 CA VAL A 5 8.071 -8.785 -5.619 1.00 0.00 C ATOM 67 C VAL A 5 8.481 -10.213 -5.277 1.00 0.00 C ATOM 68 O VAL A 5 9.518 -10.440 -4.656 1.00 0.00 O ATOM 69 CB VAL A 5 8.584 -8.440 -7.030 1.00 0.00 C ATOM 70 CG1 VAL A 5 8.097 -7.062 -7.453 1.00 0.00 C ATOM 71 CG2 VAL A 5 10.102 -8.516 -7.078 1.00 0.00 C ATOM 0 H VAL A 5 9.567 -7.937 -4.421 1.00 0.00 H new ATOM 0 HA VAL A 5 6.984 -8.709 -5.607 1.00 0.00 H new ATOM 0 HB VAL A 5 8.184 -9.172 -7.732 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.469 -6.835 -8.452 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.007 -7.048 -7.460 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.465 -6.314 -6.750 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.447 -8.269 -8.082 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.524 -7.808 -6.365 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.424 -9.525 -6.821 1.00 0.00 H new ATOM 81 N TRP A 6 7.659 -11.172 -5.688 1.00 0.00 N ATOM 82 CA TRP A 6 7.936 -12.580 -5.425 1.00 0.00 C ATOM 83 C TRP A 6 9.010 -13.109 -6.368 1.00 0.00 C ATOM 84 O TRP A 6 9.118 -12.666 -7.512 1.00 0.00 O ATOM 85 CB TRP A 6 6.658 -13.409 -5.572 1.00 0.00 C ATOM 86 CG TRP A 6 6.000 -13.722 -4.262 1.00 0.00 C ATOM 87 CD1 TRP A 6 5.976 -14.930 -3.625 1.00 0.00 C ATOM 88 CD2 TRP A 6 5.269 -12.814 -3.431 1.00 0.00 C ATOM 89 NE1 TRP A 6 5.275 -14.827 -2.448 1.00 0.00 N ATOM 90 CE2 TRP A 6 4.831 -13.539 -2.306 1.00 0.00 C ATOM 91 CE3 TRP A 6 4.944 -11.458 -3.527 1.00 0.00 C ATOM 92 CZ2 TRP A 6 4.085 -12.953 -1.287 1.00 0.00 C ATOM 93 CZ3 TRP A 6 4.203 -10.878 -2.515 1.00 0.00 C ATOM 94 CH2 TRP A 6 3.781 -11.624 -1.407 1.00 0.00 C ATOM 0 H TRP A 6 6.796 -11.001 -6.204 1.00 0.00 H new ATOM 0 HA TRP A 6 8.302 -12.667 -4.402 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.954 -12.869 -6.205 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.895 -14.342 -6.084 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.440 -15.833 -3.993 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.112 -15.586 -1.787 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.266 -10.874 -4.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.758 -13.527 -0.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.945 -9.831 -2.579 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.204 -11.141 -0.632 1.00 0.00 H new ATOM 105 N ASP A 7 9.804 -14.057 -5.883 1.00 0.00 N ATOM 106 CA ASP A 7 10.869 -14.647 -6.684 1.00 0.00 C ATOM 107 C ASP A 7 10.297 -15.395 -7.884 1.00 0.00 C ATOM 108 O ASP A 7 9.572 -16.377 -7.729 1.00 0.00 O ATOM 109 CB ASP A 7 11.712 -15.597 -5.831 1.00 0.00 C ATOM 110 CG ASP A 7 12.428 -14.880 -4.703 1.00 0.00 C ATOM 111 OD1 ASP A 7 12.523 -13.636 -4.756 1.00 0.00 O ATOM 112 OD2 ASP A 7 12.895 -15.563 -3.767 1.00 0.00 O ATOM 0 H ASP A 7 9.730 -14.433 -4.938 1.00 0.00 H new ATOM 0 HA ASP A 7 11.503 -13.840 -7.050 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.070 -16.373 -5.415 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.446 -16.096 -6.465 1.00 0.00 H new ATOM 117 N GLY A 8 10.627 -14.922 -9.082 1.00 0.00 N ATOM 118 CA GLY A 8 10.136 -15.557 -10.291 1.00 0.00 C ATOM 119 C GLY A 8 9.136 -14.694 -11.034 1.00 0.00 C ATOM 120 O GLY A 8 8.844 -14.937 -12.205 1.00 0.00 O ATOM 0 H GLY A 8 11.225 -14.111 -9.237 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.977 -15.780 -10.948 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.670 -16.509 -10.035 1.00 0.00 H new