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= -0.0383 X(o=-0.038,f=0.41) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.296 2.490 -2.231 1.00 24.22 C HETATM 2 O ACE A 1 1.139 2.077 -2.294 1.00 21.41 O HETATM 3 CH3 ACE A 1 3.427 1.771 -2.883 1.00 23.04 C HETATM 0 H1 ACE A 1 3.901 2.426 -3.614 1.00 23.04 H new HETATM 0 H2 ACE A 1 4.158 1.481 -2.128 1.00 23.04 H new HETATM 0 H3 ACE A 1 3.051 0.880 -3.385 1.00 23.04 H new ATOM 7 N GLU A 2 2.635 3.600 -1.583 1.00 41.33 N ATOM 8 CA GLU A 2 1.642 4.415 -0.893 1.00 74.34 C ATOM 9 C GLU A 2 0.742 5.138 -1.892 1.00 22.40 C ATOM 10 O GLU A 2 1.046 6.249 -2.327 1.00 35.34 O ATOM 11 CB GLU A 2 2.329 5.432 0.020 1.00 33.21 C ATOM 12 CG GLU A 2 2.674 4.881 1.393 1.00 25.32 C ATOM 13 CD GLU A 2 3.727 3.791 1.336 1.00 22.33 C ATOM 14 OE1 GLU A 2 3.496 2.712 1.922 1.00 53.12 O ATOM 15 OE2 GLU A 2 4.782 4.016 0.707 1.00 72.00 O ATOM 0 H GLU A 2 3.589 3.955 -1.521 1.00 41.33 H new ATOM 0 HA GLU A 2 1.024 3.753 -0.287 1.00 74.34 H new ATOM 0 HB2 GLU A 2 3.242 5.782 -0.462 1.00 33.21 H new ATOM 0 HB3 GLU A 2 1.679 6.299 0.138 1.00 33.21 H new ATOM 0 HG2 GLU A 2 3.031 5.693 2.027 1.00 25.32 H new ATOM 0 HG3 GLU A 2 1.772 4.485 1.859 1.00 25.32 H new ATOM 22 N VAL A 3 -0.366 4.498 -2.252 1.00 51.10 N ATOM 23 CA VAL A 3 -1.311 5.079 -3.199 1.00 23.03 C ATOM 24 C VAL A 3 -1.820 6.430 -2.708 1.00 62.31 C ATOM 25 O VAL A 3 -2.312 6.549 -1.587 1.00 72.21 O ATOM 26 CB VAL A 3 -2.512 4.145 -3.437 1.00 14.50 C ATOM 27 CG1 VAL A 3 -3.497 4.779 -4.408 1.00 2.20 C ATOM 28 CG2 VAL A 3 -2.042 2.792 -3.949 1.00 11.41 C ATOM 0 H VAL A 3 -0.631 3.577 -1.902 1.00 51.10 H new ATOM 0 HA VAL A 3 -0.775 5.216 -4.138 1.00 23.03 H new ATOM 0 HB VAL A 3 -3.023 3.990 -2.487 1.00 14.50 H new ATOM 0 HG11 VAL A 3 -4.339 4.105 -4.564 1.00 2.20 H new ATOM 0 HG12 VAL A 3 -3.858 5.721 -3.996 1.00 2.20 H new ATOM 0 HG13 VAL A 3 -3.000 4.966 -5.360 1.00 2.20 H new ATOM 0 HG21 VAL A 3 -2.904 2.145 -4.112 1.00 11.41 H new ATOM 0 HG22 VAL A 3 -1.506 2.925 -4.889 1.00 11.41 H new ATOM 0 HG23 VAL A 3 -1.379 2.335 -3.214 1.00 11.41 H new ATOM 38 N ASN A 4 -1.698 7.445 -3.557 1.00 1.54 N ATOM 39 CA ASN A 4 -2.146 8.789 -3.209 1.00 40.24 C ATOM 40 C ASN A 4 -3.210 9.277 -4.187 1.00 55.34 C ATOM 41 O ASN A 4 -3.344 8.771 -5.302 1.00 33.14 O ATOM 42 CB ASN A 4 -0.962 9.758 -3.202 1.00 1.13 C ATOM 43 CG ASN A 4 0.082 9.404 -4.243 1.00 71.23 C ATOM 44 OD1 ASN A 4 0.929 8.539 -4.020 1.00 3.21 O ATOM 45 ND2 ASN A 4 0.025 10.073 -5.389 1.00 72.41 N ATOM 0 H ASN A 4 -1.293 7.363 -4.490 1.00 1.54 H new ATOM 0 HA ASN A 4 -2.583 8.753 -2.211 1.00 40.24 H new ATOM 0 HB2 ASN A 4 -1.324 10.770 -3.384 1.00 1.13 H new ATOM 0 HB3 ASN A 4 -0.501 9.757 -2.214 1.00 1.13 H new ATOM 0 HD21 ASN A 4 0.701 9.878 -6.128 1.00 72.41 H new ATOM 0 HD22 ASN A 4 -0.695 10.782 -5.530 1.00 72.41 H new ATOM 52 N PRO A 5 -3.986 10.286 -3.763 1.00 34.44 N ATOM 53 CA PRO A 5 -5.052 10.865 -4.586 1.00 1.43 C ATOM 54 C PRO A 5 -4.505 11.655 -5.770 1.00 0.32 C ATOM 55 O PRO A 5 -3.313 11.954 -5.850 1.00 73.14 O ATOM 56 CB PRO A 5 -5.784 11.795 -3.615 1.00 2.32 C ATOM 57 CG PRO A 5 -4.765 12.147 -2.587 1.00 2.44 C ATOM 58 CD PRO A 5 -3.883 10.938 -2.446 1.00 61.44 C ATOM 0 HA PRO A 5 -5.690 10.098 -5.026 1.00 1.43 H new ATOM 0 HB2 PRO A 5 -6.157 12.684 -4.123 1.00 2.32 H new ATOM 0 HB3 PRO A 5 -6.645 11.300 -3.166 1.00 2.32 H new ATOM 0 HG2 PRO A 5 -4.186 13.018 -2.894 1.00 2.44 H new ATOM 0 HG3 PRO A 5 -5.239 12.397 -1.638 1.00 2.44 H new ATOM 0 HD2 PRO A 5 -2.855 11.215 -2.214 1.00 61.44 H new ATOM 0 HD3 PRO A 5 -4.225 10.282 -1.645 1.00 61.44 H new ATOM 66 N PRO A 6 -5.394 12.003 -6.712 1.00 14.14 N ATOM 67 CA PRO A 6 -5.023 12.764 -7.908 1.00 53.13 C ATOM 68 C PRO A 6 -4.653 14.208 -7.586 1.00 32.24 C ATOM 69 O PRO A 6 -5.524 15.069 -7.457 1.00 61.43 O ATOM 70 CB PRO A 6 -6.290 12.716 -8.766 1.00 70.23 C ATOM 71 CG PRO A 6 -7.400 12.518 -7.792 1.00 41.04 C ATOM 72 CD PRO A 6 -6.831 11.681 -6.681 1.00 21.34 C ATOM 0 HA PRO A 6 -4.143 12.348 -8.398 1.00 53.13 H new ATOM 0 HB2 PRO A 6 -6.420 13.638 -9.332 1.00 70.23 H new ATOM 0 HB3 PRO A 6 -6.248 11.901 -9.489 1.00 70.23 H new ATOM 0 HG2 PRO A 6 -7.763 13.474 -7.414 1.00 41.04 H new ATOM 0 HG3 PRO A 6 -8.247 12.019 -8.262 1.00 41.04 H new ATOM 0 HD2 PRO A 6 -7.278 11.932 -5.719 1.00 21.34 H new ATOM 0 HD3 PRO A 6 -7.008 10.618 -6.847 1.00 21.34 H new ATOM 80 N VAL A 7 -3.356 14.466 -7.456 1.00 2.52 N ATOM 81 CA VAL A 7 -2.870 15.807 -7.150 1.00 34.25 C ATOM 82 C VAL A 7 -1.956 16.326 -8.253 1.00 64.53 C ATOM 83 O VAL A 7 -0.740 16.428 -8.089 1.00 42.11 O ATOM 84 CB VAL A 7 -2.109 15.836 -5.811 1.00 31.21 C ATOM 85 CG1 VAL A 7 -1.740 17.263 -5.437 1.00 43.33 C ATOM 86 CG2 VAL A 7 -2.938 15.186 -4.713 1.00 63.01 C ATOM 0 H VAL A 7 -2.622 13.765 -7.558 1.00 2.52 H new ATOM 0 HA VAL A 7 -3.746 16.452 -7.076 1.00 34.25 H new ATOM 0 HB VAL A 7 -1.187 15.266 -5.925 1.00 31.21 H new ATOM 0 HG11 VAL A 7 -1.203 17.263 -4.488 1.00 43.33 H new ATOM 0 HG12 VAL A 7 -1.105 17.690 -6.213 1.00 43.33 H new ATOM 0 HG13 VAL A 7 -2.647 17.860 -5.341 1.00 43.33 H new ATOM 0 HG21 VAL A 7 -2.385 15.215 -3.774 1.00 63.01 H new ATOM 0 HG22 VAL A 7 -3.877 15.727 -4.598 1.00 63.01 H new ATOM 0 HG23 VAL A 7 -3.146 14.150 -4.979 1.00 63.01 H new ATOM 96 N PRO A 8 -2.552 16.662 -9.407 1.00 20.33 N ATOM 97 CA PRO A 8 -1.810 17.177 -10.561 1.00 25.10 C ATOM 98 C PRO A 8 -1.265 18.581 -10.320 1.00 65.51 C ATOM 99 O PRO A 8 -1.928 19.553 -10.677 1.00 64.14 O ATOM 100 CB PRO A 8 -2.857 17.194 -11.677 1.00 44.13 C ATOM 101 CG PRO A 8 -4.163 17.308 -10.970 1.00 22.31 C ATOM 102 CD PRO A 8 -3.997 16.565 -9.673 1.00 11.32 C ATOM 0 HA PRO A 8 -0.935 16.568 -10.788 1.00 25.10 H new ATOM 0 HB2 PRO A 8 -2.699 18.033 -12.355 1.00 44.13 H new ATOM 0 HB3 PRO A 8 -2.810 16.286 -12.278 1.00 44.13 H new ATOM 0 HG2 PRO A 8 -4.421 18.352 -10.792 1.00 22.31 H new ATOM 0 HG3 PRO A 8 -4.968 16.878 -11.566 1.00 22.31 H new ATOM 0 HD2 PRO A 8 -4.584 17.017 -8.873 1.00 11.32 H new ATOM 0 HD3 PRO A 8 -4.321 15.528 -9.760 1.00 11.32 H new HETATM 110 N NH2 A 9 -0.082 18.656 -9.727 1.00 31.42 N TER 113 NH2 A 9