USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=0 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+ 180:sc= -0.517 (180deg=-0.517) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.772 0.261 -1.629 1.00 0.00 N ATOM 2 CA VAL A 1 2.013 0.843 -1.131 1.00 0.00 C ATOM 3 C VAL A 1 3.153 -0.168 -1.180 1.00 0.00 C ATOM 4 O VAL A 1 4.310 0.196 -1.389 1.00 0.00 O ATOM 5 CB VAL A 1 1.854 1.351 0.315 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.435 0.216 1.237 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.145 1.993 0.799 1.00 0.00 C ATOM 0 H1 VAL A 1 0.013 0.971 -1.584 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.903 -0.044 -2.614 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.514 -0.559 -1.044 1.00 0.00 H new ATOM 0 HA VAL A 1 2.250 1.686 -1.781 1.00 0.00 H new ATOM 0 HB VAL A 1 1.070 2.108 0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 1 1.328 0.594 2.254 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.483 -0.194 0.900 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.194 -0.566 1.219 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.015 2.346 1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.950 1.259 0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.397 2.835 0.154 1.00 0.00 H new ATOM 17 N ASP A 2 2.818 -1.438 -0.986 1.00 0.00 N ATOM 18 CA ASP A 2 3.814 -2.504 -1.010 1.00 0.00 C ATOM 19 C ASP A 2 4.543 -2.536 -2.350 1.00 0.00 C ATOM 20 O ASP A 2 3.916 -2.591 -3.408 1.00 0.00 O ATOM 21 CB ASP A 2 3.151 -3.856 -0.744 1.00 0.00 C ATOM 22 CG ASP A 2 2.839 -4.069 0.724 1.00 0.00 C ATOM 23 OD1 ASP A 2 3.705 -3.753 1.567 1.00 0.00 O ATOM 24 OD2 ASP A 2 1.728 -4.550 1.030 1.00 0.00 O ATOM 0 H ASP A 2 1.865 -1.755 -0.810 1.00 0.00 H new ATOM 0 HA ASP A 2 4.543 -2.305 -0.225 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.230 -3.925 -1.322 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.807 -4.654 -1.093 1.00 0.00 H new ATOM 29 N ILE A 3 5.870 -2.500 -2.296 1.00 0.00 N ATOM 30 CA ILE A 3 6.684 -2.524 -3.505 1.00 0.00 C ATOM 31 C ILE A 3 7.422 -3.852 -3.644 1.00 0.00 C ATOM 32 O ILE A 3 8.578 -3.891 -4.067 1.00 0.00 O ATOM 33 CB ILE A 3 7.711 -1.376 -3.516 1.00 0.00 C ATOM 34 CG1 ILE A 3 8.535 -1.388 -2.227 1.00 0.00 C ATOM 35 CG2 ILE A 3 7.007 -0.038 -3.689 1.00 0.00 C ATOM 36 CD1 ILE A 3 9.908 -0.771 -2.382 1.00 0.00 C ATOM 0 H ILE A 3 6.404 -2.454 -1.428 1.00 0.00 H new ATOM 0 HA ILE A 3 6.003 -2.399 -4.347 1.00 0.00 H new ATOM 0 HB ILE A 3 8.387 -1.520 -4.359 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.989 -0.850 -1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.644 -2.417 -1.885 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.746 0.764 -3.695 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.460 -0.034 -4.632 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.311 0.116 -2.865 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.436 -0.814 -1.429 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.472 -1.322 -3.134 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.807 0.268 -2.694 1.00 0.00 H new ATOM 48 N HIS A 4 6.745 -4.939 -3.287 1.00 0.00 N ATOM 49 CA HIS A 4 7.335 -6.270 -3.374 1.00 0.00 C ATOM 50 C HIS A 4 7.657 -6.628 -4.822 1.00 0.00 C ATOM 51 O HIS A 4 6.787 -6.577 -5.693 1.00 0.00 O ATOM 52 CB HIS A 4 6.387 -7.311 -2.778 1.00 0.00 C ATOM 53 CG HIS A 4 7.092 -8.490 -2.181 1.00 0.00 C ATOM 54 ND1 HIS A 4 7.989 -9.266 -2.884 1.00 0.00 N ATOM 55 CD2 HIS A 4 7.028 -9.023 -0.938 1.00 0.00 C ATOM 56 CE1 HIS A 4 8.446 -10.226 -2.100 1.00 0.00 C ATOM 57 NE2 HIS A 4 7.878 -10.101 -0.914 1.00 0.00 N ATOM 0 H HIS A 4 5.788 -4.924 -2.935 1.00 0.00 H new ATOM 0 HA HIS A 4 8.264 -6.267 -2.804 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.776 -6.837 -2.010 1.00 0.00 H new ATOM 0 HB3 HIS A 4 5.708 -7.660 -3.556 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.422 -8.667 -0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.162 -10.984 -2.381 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.044 -10.707 -0.111 1.00 0.00 H new ATOM 65 N VAL A 5 8.911 -6.988 -5.073 1.00 0.00 N ATOM 66 CA VAL A 5 9.348 -7.354 -6.415 1.00 0.00 C ATOM 67 C VAL A 5 8.671 -8.638 -6.882 1.00 0.00 C ATOM 68 O VAL A 5 7.772 -9.155 -6.218 1.00 0.00 O ATOM 69 CB VAL A 5 10.875 -7.540 -6.477 1.00 0.00 C ATOM 70 CG1 VAL A 5 11.586 -6.294 -5.972 1.00 0.00 C ATOM 71 CG2 VAL A 5 11.296 -8.764 -5.677 1.00 0.00 C ATOM 0 H VAL A 5 9.643 -7.034 -4.364 1.00 0.00 H new ATOM 0 HA VAL A 5 9.063 -6.535 -7.075 1.00 0.00 H new ATOM 0 HB VAL A 5 11.162 -7.697 -7.517 1.00 0.00 H new ATOM 0 HG11 VAL A 5 12.664 -6.444 -6.023 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.309 -5.441 -6.591 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.295 -6.103 -4.939 1.00 0.00 H new ATOM 0 HG21 VAL A 5 12.378 -8.880 -5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.997 -8.639 -4.636 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.815 -9.651 -6.089 1.00 0.00 H new ATOM 81 N TRP A 6 9.109 -9.148 -8.027 1.00 0.00 N ATOM 82 CA TRP A 6 8.545 -10.373 -8.583 1.00 0.00 C ATOM 83 C TRP A 6 9.045 -11.596 -7.822 1.00 0.00 C ATOM 84 O TRP A 6 10.186 -11.627 -7.360 1.00 0.00 O ATOM 85 CB TRP A 6 8.903 -10.497 -10.065 1.00 0.00 C ATOM 86 CG TRP A 6 7.940 -9.789 -10.970 1.00 0.00 C ATOM 87 CD1 TRP A 6 7.026 -10.365 -11.805 1.00 0.00 C ATOM 88 CD2 TRP A 6 7.798 -8.374 -11.131 1.00 0.00 C ATOM 89 NE1 TRP A 6 6.324 -9.393 -12.476 1.00 0.00 N ATOM 90 CE2 TRP A 6 6.778 -8.163 -12.080 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.431 -7.264 -10.565 1.00 0.00 C ATOM 92 CZ2 TRP A 6 6.381 -6.888 -12.474 1.00 0.00 C ATOM 93 CZ3 TRP A 6 8.036 -6.000 -10.958 1.00 0.00 C ATOM 94 CH2 TRP A 6 7.018 -5.820 -11.904 1.00 0.00 C ATOM 0 H TRP A 6 9.852 -8.733 -8.589 1.00 0.00 H new ATOM 0 HA TRP A 6 7.461 -10.323 -8.482 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.903 -10.095 -10.225 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.937 -11.552 -10.336 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.877 -11.428 -11.921 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.585 -9.560 -13.158 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.215 -7.392 -9.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.598 -6.747 -13.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.520 -5.135 -10.529 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.731 -4.819 -12.189 1.00 0.00 H new ATOM 105 N ASP A 7 8.186 -12.601 -7.697 1.00 0.00 N ATOM 106 CA ASP A 7 8.542 -13.828 -6.993 1.00 0.00 C ATOM 107 C ASP A 7 9.837 -14.416 -7.546 1.00 0.00 C ATOM 108 O ASP A 7 10.622 -15.014 -6.811 1.00 0.00 O ATOM 109 CB ASP A 7 7.412 -14.853 -7.108 1.00 0.00 C ATOM 110 CG ASP A 7 6.819 -14.907 -8.502 1.00 0.00 C ATOM 111 OD1 ASP A 7 7.559 -15.247 -9.449 1.00 0.00 O ATOM 112 OD2 ASP A 7 5.615 -14.611 -8.646 1.00 0.00 O ATOM 0 H ASP A 7 7.238 -12.591 -8.074 1.00 0.00 H new ATOM 0 HA ASP A 7 8.695 -13.583 -5.942 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.791 -15.839 -6.839 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.628 -14.607 -6.392 1.00 0.00 H new ATOM 117 N GLY A 8 10.052 -14.241 -8.846 1.00 0.00 N ATOM 118 CA GLY A 8 11.252 -14.761 -9.475 1.00 0.00 C ATOM 119 C GLY A 8 11.035 -16.125 -10.099 1.00 0.00 C ATOM 120 O GLY A 8 11.840 -16.579 -10.913 1.00 0.00 O ATOM 0 H GLY A 8 9.417 -13.749 -9.475 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.588 -14.063 -10.242 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.048 -14.827 -8.733 1.00 0.00 H new