USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 56 hydrogens (5 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 4 ASN : amide:sc= -0.165 K(o=-0.17,f=-0.92) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.935 1.877 -2.747 1.00 54.02 C HETATM 2 O ACE A 1 1.817 1.433 -3.009 1.00 43.35 O HETATM 3 CH3 ACE A 1 4.177 1.249 -3.277 1.00 64.34 C HETATM 0 H1 ACE A 1 4.722 1.974 -3.881 1.00 64.34 H new HETATM 0 H2 ACE A 1 4.803 0.924 -2.446 1.00 64.34 H new HETATM 0 H3 ACE A 1 3.915 0.388 -3.893 1.00 64.34 H new ATOM 7 N GLU A 2 3.128 2.943 -1.977 1.00 44.11 N ATOM 8 CA GLU A 2 2.012 3.668 -1.382 1.00 52.12 C ATOM 9 C GLU A 2 1.033 4.136 -2.456 1.00 30.55 C ATOM 10 O GLU A 2 1.263 3.940 -3.649 1.00 72.40 O ATOM 11 CB GLU A 2 2.522 4.870 -0.584 1.00 23.51 C ATOM 12 CG GLU A 2 3.157 4.493 0.744 1.00 20.42 C ATOM 13 CD GLU A 2 2.129 4.193 1.818 1.00 41.11 C ATOM 14 OE1 GLU A 2 1.024 4.773 1.759 1.00 63.42 O ATOM 15 OE2 GLU A 2 2.429 3.380 2.717 1.00 51.01 O ATOM 0 H GLU A 2 4.047 3.324 -1.751 1.00 44.11 H new ATOM 0 HA GLU A 2 1.490 2.989 -0.708 1.00 52.12 H new ATOM 0 HB2 GLU A 2 3.252 5.412 -1.186 1.00 23.51 H new ATOM 0 HB3 GLU A 2 1.692 5.552 -0.400 1.00 23.51 H new ATOM 0 HG2 GLU A 2 3.795 3.620 0.603 1.00 20.42 H new ATOM 0 HG3 GLU A 2 3.800 5.307 1.079 1.00 20.42 H new ATOM 22 N VAL A 3 -0.061 4.754 -2.022 1.00 4.42 N ATOM 23 CA VAL A 3 -1.075 5.251 -2.944 1.00 61.41 C ATOM 24 C VAL A 3 -1.628 6.594 -2.482 1.00 32.23 C ATOM 25 O VAL A 3 -1.855 6.806 -1.292 1.00 13.44 O ATOM 26 CB VAL A 3 -2.238 4.251 -3.090 1.00 10.43 C ATOM 27 CG1 VAL A 3 -2.975 4.094 -1.769 1.00 32.54 C ATOM 28 CG2 VAL A 3 -3.189 4.698 -4.190 1.00 62.11 C ATOM 0 H VAL A 3 -0.268 4.922 -1.037 1.00 4.42 H new ATOM 0 HA VAL A 3 -0.589 5.376 -3.912 1.00 61.41 H new ATOM 0 HB VAL A 3 -1.828 3.280 -3.368 1.00 10.43 H new ATOM 0 HG11 VAL A 3 -3.793 3.384 -1.891 1.00 32.54 H new ATOM 0 HG12 VAL A 3 -2.286 3.726 -1.009 1.00 32.54 H new ATOM 0 HG13 VAL A 3 -3.375 5.059 -1.459 1.00 32.54 H new ATOM 0 HG21 VAL A 3 -4.005 3.980 -4.280 1.00 62.11 H new ATOM 0 HG22 VAL A 3 -3.595 5.679 -3.944 1.00 62.11 H new ATOM 0 HG23 VAL A 3 -2.650 4.755 -5.136 1.00 62.11 H new ATOM 38 N ASN A 4 -1.843 7.498 -3.432 1.00 74.31 N ATOM 39 CA ASN A 4 -2.371 8.822 -3.122 1.00 65.23 C ATOM 40 C ASN A 4 -3.344 9.286 -4.201 1.00 71.25 C ATOM 41 O ASN A 4 -3.345 8.788 -5.328 1.00 4.34 O ATOM 42 CB ASN A 4 -1.227 9.829 -2.984 1.00 13.12 C ATOM 43 CG ASN A 4 -0.070 9.522 -3.914 1.00 61.33 C ATOM 44 OD1 ASN A 4 0.681 8.571 -3.696 1.00 1.02 O ATOM 45 ND2 ASN A 4 0.079 10.328 -4.959 1.00 61.31 N ATOM 0 H ASN A 4 -1.660 7.338 -4.423 1.00 74.31 H new ATOM 0 HA ASN A 4 -2.909 8.760 -2.176 1.00 65.23 H new ATOM 0 HB2 ASN A 4 -1.602 10.831 -3.193 1.00 13.12 H new ATOM 0 HB3 ASN A 4 -0.871 9.831 -1.954 1.00 13.12 H new ATOM 0 HD21 ASN A 4 0.840 10.171 -5.620 1.00 61.31 H new ATOM 0 HD22 ASN A 4 -0.567 11.104 -5.101 1.00 61.31 H new ATOM 52 N PRO A 5 -4.194 10.263 -3.851 1.00 63.13 N ATOM 53 CA PRO A 5 -5.187 10.817 -4.776 1.00 34.32 C ATOM 54 C PRO A 5 -4.548 11.638 -5.890 1.00 51.02 C ATOM 55 O PRO A 5 -3.365 11.977 -5.844 1.00 74.12 O ATOM 56 CB PRO A 5 -6.047 11.711 -3.879 1.00 31.45 C ATOM 57 CG PRO A 5 -5.153 12.084 -2.747 1.00 44.13 C ATOM 58 CD PRO A 5 -4.249 10.903 -2.526 1.00 72.41 C ATOM 0 HA PRO A 5 -5.749 10.035 -5.287 1.00 34.32 H new ATOM 0 HB2 PRO A 5 -6.395 12.593 -4.416 1.00 31.45 H new ATOM 0 HB3 PRO A 5 -6.933 11.183 -3.526 1.00 31.45 H new ATOM 0 HG2 PRO A 5 -4.576 12.978 -2.984 1.00 44.13 H new ATOM 0 HG3 PRO A 5 -5.731 12.306 -1.850 1.00 44.13 H new ATOM 0 HD2 PRO A 5 -3.260 11.212 -2.188 1.00 72.41 H new ATOM 0 HD3 PRO A 5 -4.648 10.227 -1.770 1.00 72.41 H new ATOM 66 N PRO A 6 -5.347 11.967 -6.916 1.00 44.24 N ATOM 67 CA PRO A 6 -4.880 12.754 -8.062 1.00 22.02 C ATOM 68 C PRO A 6 -4.595 14.205 -7.691 1.00 4.23 C ATOM 69 O PRO A 6 -5.514 15.010 -7.538 1.00 61.32 O ATOM 70 CB PRO A 6 -6.048 12.674 -9.047 1.00 75.22 C ATOM 71 CG PRO A 6 -7.246 12.428 -8.195 1.00 42.15 C ATOM 72 CD PRO A 6 -6.767 11.597 -7.037 1.00 43.14 C ATOM 0 HA PRO A 6 -3.940 12.373 -8.462 1.00 22.02 H new ATOM 0 HB2 PRO A 6 -6.150 13.598 -9.616 1.00 75.22 H new ATOM 0 HB3 PRO A 6 -5.903 11.870 -9.768 1.00 75.22 H new ATOM 0 HG2 PRO A 6 -7.678 13.367 -7.849 1.00 42.15 H new ATOM 0 HG3 PRO A 6 -8.023 11.907 -8.755 1.00 42.15 H new ATOM 0 HD2 PRO A 6 -7.320 11.822 -6.125 1.00 43.14 H new ATOM 0 HD3 PRO A 6 -6.890 10.531 -7.229 1.00 43.14 H new ATOM 80 N VAL A 7 -3.315 14.534 -7.547 1.00 23.01 N ATOM 81 CA VAL A 7 -2.908 15.889 -7.195 1.00 53.31 C ATOM 82 C VAL A 7 -1.927 16.452 -8.218 1.00 34.24 C ATOM 83 O VAL A 7 -0.741 16.631 -7.943 1.00 3.41 O ATOM 84 CB VAL A 7 -2.260 15.936 -5.799 1.00 14.35 C ATOM 85 CG1 VAL A 7 -1.990 17.374 -5.383 1.00 51.43 C ATOM 86 CG2 VAL A 7 -3.144 15.235 -4.778 1.00 10.11 C ATOM 0 H VAL A 7 -2.542 13.880 -7.669 1.00 23.01 H new ATOM 0 HA VAL A 7 -3.811 16.499 -7.189 1.00 53.31 H new ATOM 0 HB VAL A 7 -1.306 15.410 -5.843 1.00 14.35 H new ATOM 0 HG11 VAL A 7 -1.532 17.387 -4.394 1.00 51.43 H new ATOM 0 HG12 VAL A 7 -1.315 17.840 -6.101 1.00 51.43 H new ATOM 0 HG13 VAL A 7 -2.929 17.927 -5.355 1.00 51.43 H new ATOM 0 HG21 VAL A 7 -2.671 15.278 -3.797 1.00 10.11 H new ATOM 0 HG22 VAL A 7 -4.114 15.731 -4.735 1.00 10.11 H new ATOM 0 HG23 VAL A 7 -3.281 14.194 -5.070 1.00 10.11 H new ATOM 96 N PRO A 8 -2.432 16.738 -9.427 1.00 34.12 N ATOM 97 CA PRO A 8 -1.618 17.286 -10.515 1.00 62.35 C ATOM 98 C PRO A 8 -1.184 18.723 -10.248 1.00 70.03 C ATOM 99 O PRO A 8 -2.014 19.627 -10.330 1.00 32.14 O ATOM 100 CB PRO A 8 -2.555 17.226 -11.724 1.00 62.14 C ATOM 101 CG PRO A 8 -3.926 17.266 -11.143 1.00 60.12 C ATOM 102 CD PRO A 8 -3.838 16.549 -9.824 1.00 43.22 C ATOM 0 HA PRO A 8 -0.690 16.730 -10.649 1.00 62.35 H new ATOM 0 HB2 PRO A 8 -2.386 18.066 -12.398 1.00 62.14 H new ATOM 0 HB3 PRO A 8 -2.397 16.316 -12.303 1.00 62.14 H new ATOM 0 HG2 PRO A 8 -4.262 18.294 -11.007 1.00 60.12 H new ATOM 0 HG3 PRO A 8 -4.644 16.781 -11.804 1.00 60.12 H new ATOM 0 HD2 PRO A 8 -4.523 16.972 -9.090 1.00 43.22 H new ATOM 0 HD3 PRO A 8 -4.089 15.493 -9.923 1.00 43.22 H new HETATM 110 N NH2 A 9 0.092 18.901 -9.939 1.00 41.53 N TER 113 NH2 A 9