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+ 139:sc= -0.436 (180deg=-0.487) USER MOD Single : A 4 HIS : no HD1:sc= -0.0319 K(o=-0.032,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.384 -2.187 -1.214 1.00 0.00 N ATOM 2 CA VAL A 1 1.659 -1.480 -1.256 1.00 0.00 C ATOM 3 C VAL A 1 2.613 -2.127 -2.254 1.00 0.00 C ATOM 4 O VAL A 1 2.772 -3.347 -2.274 1.00 0.00 O ATOM 5 CB VAL A 1 2.328 -1.446 0.130 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.539 -0.561 1.083 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.466 -2.854 0.689 1.00 0.00 C ATOM 0 H1 VAL A 1 0.061 -2.262 -0.228 1.00 0.00 H new ATOM 0 H2 VAL A 1 -0.322 -1.664 -1.770 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.502 -3.140 -1.613 1.00 0.00 H new ATOM 0 HA VAL A 1 1.445 -0.459 -1.572 1.00 0.00 H new ATOM 0 HB VAL A 1 3.326 -1.022 0.022 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.027 -0.550 2.057 1.00 0.00 H new ATOM 0 HG12 VAL A 1 1.496 0.453 0.686 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.527 -0.952 1.189 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.941 -2.811 1.669 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.479 -3.306 0.783 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.077 -3.455 0.015 1.00 0.00 H new ATOM 17 N ASP A 2 3.247 -1.301 -3.079 1.00 0.00 N ATOM 18 CA ASP A 2 4.189 -1.792 -4.078 1.00 0.00 C ATOM 19 C ASP A 2 5.628 -1.603 -3.608 1.00 0.00 C ATOM 20 O ASP A 2 6.387 -0.832 -4.196 1.00 0.00 O ATOM 21 CB ASP A 2 3.975 -1.069 -5.409 1.00 0.00 C ATOM 22 CG ASP A 2 2.507 -0.912 -5.754 1.00 0.00 C ATOM 23 OD1 ASP A 2 1.861 -1.931 -6.073 1.00 0.00 O ATOM 24 OD2 ASP A 2 2.005 0.231 -5.705 1.00 0.00 O ATOM 0 H ASP A 2 3.126 -0.288 -3.076 1.00 0.00 H new ATOM 0 HA ASP A 2 4.009 -2.858 -4.219 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.442 -0.085 -5.364 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.475 -1.622 -6.204 1.00 0.00 H new ATOM 29 N ILE A 3 5.995 -2.312 -2.546 1.00 0.00 N ATOM 30 CA ILE A 3 7.343 -2.222 -1.997 1.00 0.00 C ATOM 31 C ILE A 3 8.021 -3.588 -1.981 1.00 0.00 C ATOM 32 O ILE A 3 8.851 -3.871 -1.116 1.00 0.00 O ATOM 33 CB ILE A 3 7.331 -1.650 -0.567 1.00 0.00 C ATOM 34 CG1 ILE A 3 6.331 -2.414 0.303 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.995 -0.167 -0.592 1.00 0.00 C ATOM 36 CD1 ILE A 3 6.402 -2.047 1.769 1.00 0.00 C ATOM 0 H ILE A 3 5.379 -2.955 -2.049 1.00 0.00 H new ATOM 0 HA ILE A 3 7.904 -1.548 -2.644 1.00 0.00 H new ATOM 0 HB ILE A 3 8.325 -1.770 -0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.322 -2.222 -0.063 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.511 -3.484 0.195 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.990 0.222 0.426 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.742 0.365 -1.181 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.011 -0.024 -1.039 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.666 -2.627 2.325 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.399 -2.265 2.151 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.192 -0.984 1.889 1.00 0.00 H new ATOM 48 N HIS A 4 7.665 -4.431 -2.945 1.00 0.00 N ATOM 49 CA HIS A 4 8.242 -5.767 -3.044 1.00 0.00 C ATOM 50 C HIS A 4 8.098 -6.317 -4.460 1.00 0.00 C ATOM 51 O HIS A 4 6.988 -6.446 -4.977 1.00 0.00 O ATOM 52 CB HIS A 4 7.570 -6.710 -2.046 1.00 0.00 C ATOM 53 CG HIS A 4 8.466 -7.811 -1.567 1.00 0.00 C ATOM 54 ND1 HIS A 4 9.572 -8.242 -2.269 1.00 0.00 N ATOM 55 CD2 HIS A 4 8.414 -8.570 -0.448 1.00 0.00 C ATOM 56 CE1 HIS A 4 10.161 -9.218 -1.603 1.00 0.00 C ATOM 57 NE2 HIS A 4 9.478 -9.437 -0.494 1.00 0.00 N ATOM 0 H HIS A 4 6.980 -4.213 -3.669 1.00 0.00 H new ATOM 0 HA HIS A 4 9.304 -5.697 -2.807 1.00 0.00 H new ATOM 0 HB2 HIS A 4 7.226 -6.133 -1.188 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.686 -7.148 -2.510 1.00 0.00 H new ATOM 0 HD2 HIS A 4 7.673 -8.506 0.336 1.00 0.00 H new ATOM 0 HE1 HIS A 4 11.050 -9.747 -1.912 1.00 0.00 H new ATOM 0 HE2 HIS A 4 9.704 -10.136 0.213 1.00 0.00 H new ATOM 65 N VAL A 5 9.227 -6.640 -5.082 1.00 0.00 N ATOM 66 CA VAL A 5 9.227 -7.178 -6.437 1.00 0.00 C ATOM 67 C VAL A 5 8.569 -8.552 -6.484 1.00 0.00 C ATOM 68 O VAL A 5 8.002 -9.013 -5.493 1.00 0.00 O ATOM 69 CB VAL A 5 10.657 -7.286 -6.999 1.00 0.00 C ATOM 70 CG1 VAL A 5 11.363 -5.941 -6.924 1.00 0.00 C ATOM 71 CG2 VAL A 5 11.443 -8.352 -6.251 1.00 0.00 C ATOM 0 H VAL A 5 10.154 -6.538 -4.669 1.00 0.00 H new ATOM 0 HA VAL A 5 8.655 -6.484 -7.052 1.00 0.00 H new ATOM 0 HB VAL A 5 10.596 -7.579 -8.047 1.00 0.00 H new ATOM 0 HG11 VAL A 5 12.372 -6.037 -7.325 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.809 -5.206 -7.507 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.415 -5.615 -5.885 1.00 0.00 H new ATOM 0 HG21 VAL A 5 12.451 -8.415 -6.661 1.00 0.00 H new ATOM 0 HG22 VAL A 5 11.497 -8.090 -5.194 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.945 -9.315 -6.361 1.00 0.00 H new ATOM 81 N TRP A 6 8.650 -9.202 -7.639 1.00 0.00 N ATOM 82 CA TRP A 6 8.063 -10.525 -7.814 1.00 0.00 C ATOM 83 C TRP A 6 8.990 -11.608 -7.274 1.00 0.00 C ATOM 84 O TRP A 6 10.213 -11.476 -7.331 1.00 0.00 O ATOM 85 CB TRP A 6 7.766 -10.782 -9.293 1.00 0.00 C ATOM 86 CG TRP A 6 6.507 -11.564 -9.518 1.00 0.00 C ATOM 87 CD1 TRP A 6 6.391 -12.921 -9.613 1.00 0.00 C ATOM 88 CD2 TRP A 6 5.187 -11.034 -9.680 1.00 0.00 C ATOM 89 NE1 TRP A 6 5.078 -13.267 -9.823 1.00 0.00 N ATOM 90 CE2 TRP A 6 4.319 -12.128 -9.867 1.00 0.00 C ATOM 91 CE3 TRP A 6 4.653 -9.743 -9.682 1.00 0.00 C ATOM 92 CZ2 TRP A 6 2.949 -11.967 -10.056 1.00 0.00 C ATOM 93 CZ3 TRP A 6 3.293 -9.585 -9.870 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.453 -10.691 -10.054 1.00 0.00 C ATOM 0 H TRP A 6 9.116 -8.834 -8.468 1.00 0.00 H new ATOM 0 HA TRP A 6 7.130 -10.558 -7.252 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.690 -9.827 -9.812 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.604 -11.320 -9.736 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.211 -13.620 -9.535 1.00 0.00 H new ATOM 0 HE1 TRP A 6 4.726 -14.218 -9.929 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.292 -8.884 -9.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.300 -12.819 -10.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.870 -8.591 -9.875 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.394 -10.534 -10.197 1.00 0.00 H new ATOM 105 N ASP A 7 8.402 -12.678 -6.750 1.00 0.00 N ATOM 106 CA ASP A 7 9.176 -13.785 -6.201 1.00 0.00 C ATOM 107 C ASP A 7 10.207 -14.280 -7.210 1.00 0.00 C ATOM 108 O ASP A 7 11.292 -14.725 -6.836 1.00 0.00 O ATOM 109 CB ASP A 7 8.249 -14.932 -5.795 1.00 0.00 C ATOM 110 CG ASP A 7 7.152 -15.177 -6.812 1.00 0.00 C ATOM 111 OD1 ASP A 7 7.421 -15.858 -7.824 1.00 0.00 O ATOM 112 OD2 ASP A 7 6.023 -14.688 -6.597 1.00 0.00 O ATOM 0 H ASP A 7 7.391 -12.802 -6.694 1.00 0.00 H new ATOM 0 HA ASP A 7 9.703 -13.425 -5.318 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.835 -15.842 -5.671 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.800 -14.707 -4.827 1.00 0.00 H new ATOM 117 N GLY A 8 9.861 -14.200 -8.491 1.00 0.00 N ATOM 118 CA GLY A 8 10.767 -14.645 -9.533 1.00 0.00 C ATOM 119 C GLY A 8 10.327 -15.951 -10.166 1.00 0.00 C ATOM 120 O GLY A 8 11.143 -16.686 -10.721 1.00 0.00 O ATOM 0 H GLY A 8 8.969 -13.835 -8.826 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.835 -13.877 -10.303 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.766 -14.766 -9.114 1.00 0.00 H new