USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 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+ 174:sc= -0.557 (180deg=-0.573) USER MOD Single : A 4 HIS : no HE2:sc= 0.473 K(o=0.47,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.195 1.791 -0.295 1.00 0.00 N ATOM 2 CA VAL A 1 1.387 0.512 -0.967 1.00 0.00 C ATOM 3 C VAL A 1 2.749 -0.086 -0.631 1.00 0.00 C ATOM 4 O VAL A 1 3.545 0.521 0.086 1.00 0.00 O ATOM 5 CB VAL A 1 1.266 0.658 -2.496 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.149 1.057 -2.884 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.276 1.670 -3.016 1.00 0.00 C ATOM 0 H1 VAL A 1 0.307 2.224 -0.619 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.152 1.640 0.733 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.990 2.423 -0.519 1.00 0.00 H new ATOM 0 HA VAL A 1 0.602 -0.155 -0.610 1.00 0.00 H new ATOM 0 HB VAL A 1 1.484 -0.307 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.215 1.155 -3.968 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.848 0.292 -2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -0.399 2.010 -2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.176 1.761 -4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.092 2.639 -2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.284 1.336 -2.771 1.00 0.00 H new ATOM 17 N ASP A 2 3.010 -1.278 -1.155 1.00 0.00 N ATOM 18 CA ASP A 2 4.277 -1.959 -0.912 1.00 0.00 C ATOM 19 C ASP A 2 5.092 -2.064 -2.197 1.00 0.00 C ATOM 20 O ASP A 2 4.579 -1.824 -3.290 1.00 0.00 O ATOM 21 CB ASP A 2 4.029 -3.353 -0.334 1.00 0.00 C ATOM 22 CG ASP A 2 5.199 -3.855 0.490 1.00 0.00 C ATOM 23 OD1 ASP A 2 6.161 -4.382 -0.106 1.00 0.00 O ATOM 24 OD2 ASP A 2 5.151 -3.721 1.731 1.00 0.00 O ATOM 0 H ASP A 2 2.362 -1.793 -1.751 1.00 0.00 H new ATOM 0 HA ASP A 2 4.845 -1.372 -0.190 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.134 -3.331 0.287 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.835 -4.052 -1.148 1.00 0.00 H new ATOM 29 N ILE A 3 6.364 -2.424 -2.057 1.00 0.00 N ATOM 30 CA ILE A 3 7.249 -2.561 -3.207 1.00 0.00 C ATOM 31 C ILE A 3 7.421 -4.025 -3.597 1.00 0.00 C ATOM 32 O ILE A 3 8.523 -4.465 -3.929 1.00 0.00 O ATOM 33 CB ILE A 3 8.635 -1.950 -2.926 1.00 0.00 C ATOM 34 CG1 ILE A 3 9.261 -2.597 -1.689 1.00 0.00 C ATOM 35 CG2 ILE A 3 8.522 -0.444 -2.744 1.00 0.00 C ATOM 36 CD1 ILE A 3 10.772 -2.632 -1.725 1.00 0.00 C ATOM 0 H ILE A 3 6.804 -2.626 -1.159 1.00 0.00 H new ATOM 0 HA ILE A 3 6.782 -2.021 -4.031 1.00 0.00 H new ATOM 0 HB ILE A 3 9.282 -2.145 -3.781 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.939 -2.052 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.884 -3.615 -1.592 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.509 -0.026 -2.546 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.114 0.003 -3.651 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.862 -0.228 -1.904 1.00 0.00 H new ATOM 0 HD11 ILE A 3 11.147 -3.104 -0.817 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.102 -3.202 -2.593 1.00 0.00 H new ATOM 0 HD13 ILE A 3 11.158 -1.615 -1.791 1.00 0.00 H new ATOM 48 N HIS A 4 6.325 -4.776 -3.555 1.00 0.00 N ATOM 49 CA HIS A 4 6.354 -6.191 -3.906 1.00 0.00 C ATOM 50 C HIS A 4 6.980 -6.397 -5.283 1.00 0.00 C ATOM 51 O HIS A 4 6.589 -5.753 -6.256 1.00 0.00 O ATOM 52 CB HIS A 4 4.940 -6.773 -3.884 1.00 0.00 C ATOM 53 CG HIS A 4 4.904 -8.249 -3.633 1.00 0.00 C ATOM 54 ND1 HIS A 4 5.602 -9.160 -4.397 1.00 0.00 N ATOM 55 CD2 HIS A 4 4.248 -8.971 -2.694 1.00 0.00 C ATOM 56 CE1 HIS A 4 5.376 -10.379 -3.940 1.00 0.00 C ATOM 57 NE2 HIS A 4 4.558 -10.292 -2.907 1.00 0.00 N ATOM 0 H HIS A 4 5.406 -4.428 -3.281 1.00 0.00 H new ATOM 0 HA HIS A 4 6.964 -6.710 -3.167 1.00 0.00 H new ATOM 0 HB2 HIS A 4 4.360 -6.267 -3.112 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.455 -6.563 -4.837 1.00 0.00 H new ATOM 0 HD1 HIS A 4 6.199 -8.929 -5.191 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.602 -8.581 -1.922 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.790 -11.292 -4.343 1.00 0.00 H new ATOM 65 N VAL A 5 7.955 -7.298 -5.356 1.00 0.00 N ATOM 66 CA VAL A 5 8.634 -7.588 -6.612 1.00 0.00 C ATOM 67 C VAL A 5 8.202 -8.939 -7.172 1.00 0.00 C ATOM 68 O VAL A 5 7.315 -9.593 -6.624 1.00 0.00 O ATOM 69 CB VAL A 5 10.165 -7.584 -6.437 1.00 0.00 C ATOM 70 CG1 VAL A 5 10.632 -6.257 -5.858 1.00 0.00 C ATOM 71 CG2 VAL A 5 10.603 -8.744 -5.555 1.00 0.00 C ATOM 0 H VAL A 5 8.292 -7.839 -4.560 1.00 0.00 H new ATOM 0 HA VAL A 5 8.353 -6.801 -7.312 1.00 0.00 H new ATOM 0 HB VAL A 5 10.626 -7.708 -7.417 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.716 -6.272 -5.741 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.351 -5.447 -6.531 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.165 -6.099 -4.886 1.00 0.00 H new ATOM 0 HG21 VAL A 5 11.687 -8.726 -5.442 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.134 -8.653 -4.575 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.302 -9.685 -6.015 1.00 0.00 H new ATOM 81 N TRP A 6 8.835 -9.350 -8.264 1.00 0.00 N ATOM 82 CA TRP A 6 8.515 -10.624 -8.898 1.00 0.00 C ATOM 83 C TRP A 6 8.900 -11.792 -7.996 1.00 0.00 C ATOM 84 O TRP A 6 9.900 -11.733 -7.282 1.00 0.00 O ATOM 85 CB TRP A 6 9.236 -10.743 -10.242 1.00 0.00 C ATOM 86 CG TRP A 6 8.442 -10.201 -11.392 1.00 0.00 C ATOM 87 CD1 TRP A 6 7.802 -10.922 -12.359 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.206 -8.821 -11.695 1.00 0.00 C ATOM 89 NE1 TRP A 6 7.182 -10.074 -13.245 1.00 0.00 N ATOM 90 CE2 TRP A 6 7.414 -8.780 -12.859 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.584 -7.617 -11.095 1.00 0.00 C ATOM 92 CZ2 TRP A 6 6.997 -7.582 -13.433 1.00 0.00 C ATOM 93 CZ3 TRP A 6 8.170 -6.429 -11.666 1.00 0.00 C ATOM 94 CH2 TRP A 6 7.382 -6.419 -12.825 1.00 0.00 C ATOM 0 H TRP A 6 9.572 -8.820 -8.729 1.00 0.00 H new ATOM 0 HA TRP A 6 7.439 -10.658 -9.066 1.00 0.00 H new ATOM 0 HB2 TRP A 6 10.187 -10.213 -10.184 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.466 -11.791 -10.431 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.785 -12.000 -12.419 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.637 -10.361 -14.058 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.189 -7.615 -10.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.391 -7.571 -14.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.458 -5.493 -11.212 1.00 0.00 H new ATOM 0 HH2 TRP A 6 7.073 -5.474 -13.246 1.00 0.00 H new ATOM 105 N ASP A 7 8.099 -12.852 -8.034 1.00 0.00 N ATOM 106 CA ASP A 7 8.357 -14.034 -7.221 1.00 0.00 C ATOM 107 C ASP A 7 9.770 -14.558 -7.456 1.00 0.00 C ATOM 108 O ASP A 7 10.412 -15.075 -6.542 1.00 0.00 O ATOM 109 CB ASP A 7 7.335 -15.128 -7.535 1.00 0.00 C ATOM 110 CG ASP A 7 7.304 -16.213 -6.476 1.00 0.00 C ATOM 111 OD1 ASP A 7 7.649 -15.917 -5.313 1.00 0.00 O ATOM 112 OD2 ASP A 7 6.933 -17.357 -6.811 1.00 0.00 O ATOM 0 H ASP A 7 7.266 -12.916 -8.619 1.00 0.00 H new ATOM 0 HA ASP A 7 8.264 -13.751 -6.173 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.345 -14.681 -7.623 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.570 -15.574 -8.501 1.00 0.00 H new ATOM 117 N GLY A 8 10.249 -14.422 -8.689 1.00 0.00 N ATOM 118 CA GLY A 8 11.583 -14.887 -9.022 1.00 0.00 C ATOM 119 C GLY A 8 11.568 -16.222 -9.740 1.00 0.00 C ATOM 120 O GLY A 8 12.563 -16.620 -10.347 1.00 0.00 O ATOM 0 H GLY A 8 9.737 -13.998 -9.463 1.00 0.00 H new ATOM 0 HA2 GLY A 8 12.077 -14.146 -9.650 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.172 -14.975 -8.109 1.00 0.00 H new