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=-0.00248 X(o=-0.0025,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.318 3.854 -1.125 1.00 65.45 C HETATM 2 O ACE A 1 4.324 2.674 -1.476 1.00 51.21 O HETATM 3 CH3 ACE A 1 5.559 4.551 -0.683 1.00 32.32 C HETATM 0 H1 ACE A 1 5.751 5.402 -1.337 1.00 32.32 H new HETATM 0 H2 ACE A 1 5.434 4.901 0.342 1.00 32.32 H new HETATM 0 H3 ACE A 1 6.401 3.860 -0.730 1.00 32.32 H new ATOM 7 N GLU A 2 3.219 4.600 -1.111 1.00 53.21 N ATOM 8 CA GLU A 2 1.925 4.062 -1.516 1.00 23.24 C ATOM 9 C GLU A 2 1.230 4.998 -2.500 1.00 62.33 C ATOM 10 O GLU A 2 1.726 6.085 -2.796 1.00 51.11 O ATOM 11 CB GLU A 2 1.035 3.839 -0.291 1.00 50.52 C ATOM 12 CG GLU A 2 1.455 2.653 0.559 1.00 21.54 C ATOM 13 CD GLU A 2 0.897 2.718 1.968 1.00 62.41 C ATOM 14 OE1 GLU A 2 1.160 3.721 2.664 1.00 62.13 O ATOM 15 OE2 GLU A 2 0.198 1.766 2.374 1.00 4.15 O ATOM 0 H GLU A 2 3.198 5.579 -0.824 1.00 53.21 H new ATOM 0 HA GLU A 2 2.096 3.106 -2.011 1.00 23.24 H new ATOM 0 HB2 GLU A 2 1.047 4.739 0.325 1.00 50.52 H new ATOM 0 HB3 GLU A 2 0.007 3.692 -0.621 1.00 50.52 H new ATOM 0 HG2 GLU A 2 1.120 1.732 0.082 1.00 21.54 H new ATOM 0 HG3 GLU A 2 2.543 2.611 0.605 1.00 21.54 H new ATOM 22 N VAL A 3 0.079 4.567 -3.005 1.00 73.54 N ATOM 23 CA VAL A 3 -0.686 5.365 -3.956 1.00 64.23 C ATOM 24 C VAL A 3 -1.045 6.725 -3.368 1.00 61.34 C ATOM 25 O VAL A 3 -0.697 7.031 -2.229 1.00 10.10 O ATOM 26 CB VAL A 3 -1.979 4.644 -4.383 1.00 5.25 C ATOM 27 CG1 VAL A 3 -1.653 3.364 -5.136 1.00 63.23 C ATOM 28 CG2 VAL A 3 -2.850 4.352 -3.170 1.00 65.01 C ATOM 0 H VAL A 3 -0.345 3.669 -2.771 1.00 73.54 H new ATOM 0 HA VAL A 3 -0.053 5.507 -4.832 1.00 64.23 H new ATOM 0 HB VAL A 3 -2.536 5.299 -5.053 1.00 5.25 H new ATOM 0 HG11 VAL A 3 -2.579 2.869 -5.429 1.00 63.23 H new ATOM 0 HG12 VAL A 3 -1.072 3.604 -6.026 1.00 63.23 H new ATOM 0 HG13 VAL A 3 -1.075 2.701 -4.493 1.00 63.23 H new ATOM 0 HG21 VAL A 3 -3.759 3.843 -3.489 1.00 65.01 H new ATOM 0 HG22 VAL A 3 -2.303 3.716 -2.474 1.00 65.01 H new ATOM 0 HG23 VAL A 3 -3.113 5.288 -2.677 1.00 65.01 H new ATOM 38 N ASN A 4 -1.744 7.537 -4.154 1.00 73.14 N ATOM 39 CA ASN A 4 -2.151 8.866 -3.712 1.00 34.43 C ATOM 40 C ASN A 4 -3.317 9.384 -4.548 1.00 52.11 C ATOM 41 O ASN A 4 -3.573 8.917 -5.658 1.00 52.52 O ATOM 42 CB ASN A 4 -0.974 9.838 -3.800 1.00 4.34 C ATOM 43 CG ASN A 4 -0.051 9.526 -4.962 1.00 72.21 C ATOM 44 OD1 ASN A 4 -0.319 9.908 -6.101 1.00 63.03 O ATOM 45 ND2 ASN A 4 1.042 8.827 -4.678 1.00 51.14 N ATOM 0 H ASN A 4 -2.040 7.298 -5.100 1.00 73.14 H new ATOM 0 HA ASN A 4 -2.476 8.793 -2.674 1.00 34.43 H new ATOM 0 HB2 ASN A 4 -1.353 10.855 -3.904 1.00 4.34 H new ATOM 0 HB3 ASN A 4 -0.407 9.803 -2.870 1.00 4.34 H new ATOM 0 HD21 ASN A 4 1.700 8.586 -5.419 1.00 51.14 H new ATOM 0 HD22 ASN A 4 1.223 8.531 -3.719 1.00 51.14 H new ATOM 52 N PRO A 5 -4.042 10.373 -4.004 1.00 45.53 N ATOM 53 CA PRO A 5 -5.191 10.978 -4.683 1.00 54.24 C ATOM 54 C PRO A 5 -4.778 11.812 -5.891 1.00 54.13 C ATOM 55 O PRO A 5 -3.603 12.118 -6.092 1.00 41.20 O ATOM 56 CB PRO A 5 -5.812 11.870 -3.605 1.00 23.22 C ATOM 57 CG PRO A 5 -4.685 12.189 -2.683 1.00 75.13 C ATOM 58 CD PRO A 5 -3.793 10.978 -2.685 1.00 14.32 C ATOM 0 HA PRO A 5 -5.873 10.225 -5.077 1.00 54.24 H new ATOM 0 HB2 PRO A 5 -6.238 12.775 -4.037 1.00 23.22 H new ATOM 0 HB3 PRO A 5 -6.618 11.356 -3.082 1.00 23.22 H new ATOM 0 HG2 PRO A 5 -4.144 13.073 -3.020 1.00 75.13 H new ATOM 0 HG3 PRO A 5 -5.051 12.403 -1.679 1.00 75.13 H new ATOM 0 HD2 PRO A 5 -2.745 11.251 -2.559 1.00 14.32 H new ATOM 0 HD3 PRO A 5 -4.044 10.293 -1.875 1.00 14.32 H new ATOM 66 N PRO A 6 -5.766 12.190 -6.716 1.00 73.12 N ATOM 67 CA PRO A 6 -5.530 12.995 -7.918 1.00 65.23 C ATOM 68 C PRO A 6 -5.126 14.427 -7.586 1.00 51.45 C ATOM 69 O PRO A 6 -5.973 15.316 -7.492 1.00 34.54 O ATOM 70 CB PRO A 6 -6.883 12.972 -8.633 1.00 12.24 C ATOM 71 CG PRO A 6 -7.879 12.735 -7.550 1.00 42.31 C ATOM 72 CD PRO A 6 -7.191 11.861 -6.539 1.00 24.14 C ATOM 0 HA PRO A 6 -4.710 12.601 -8.518 1.00 65.23 H new ATOM 0 HB2 PRO A 6 -7.075 13.913 -9.148 1.00 12.24 H new ATOM 0 HB3 PRO A 6 -6.920 12.184 -9.385 1.00 12.24 H new ATOM 0 HG2 PRO A 6 -8.198 13.675 -7.100 1.00 42.31 H new ATOM 0 HG3 PRO A 6 -8.773 12.250 -7.941 1.00 42.31 H new ATOM 0 HD2 PRO A 6 -7.530 12.076 -5.526 1.00 24.14 H new ATOM 0 HD3 PRO A 6 -7.385 10.804 -6.723 1.00 24.14 H new ATOM 80 N VAL A 7 -3.827 14.646 -7.411 1.00 43.14 N ATOM 81 CA VAL A 7 -3.311 15.972 -7.092 1.00 23.23 C ATOM 82 C VAL A 7 -2.112 16.321 -7.967 1.00 30.43 C ATOM 83 O VAL A 7 -0.970 16.365 -7.509 1.00 41.30 O ATOM 84 CB VAL A 7 -2.898 16.071 -5.611 1.00 50.41 C ATOM 85 CG1 VAL A 7 -2.463 17.489 -5.272 1.00 62.12 C ATOM 86 CG2 VAL A 7 -4.039 15.625 -4.709 1.00 40.23 C ATOM 0 H VAL A 7 -3.112 13.922 -7.485 1.00 43.14 H new ATOM 0 HA VAL A 7 -4.116 16.680 -7.286 1.00 23.23 H new ATOM 0 HB VAL A 7 -2.051 15.406 -5.443 1.00 50.41 H new ATOM 0 HG11 VAL A 7 -2.175 17.540 -4.222 1.00 62.12 H new ATOM 0 HG12 VAL A 7 -1.613 17.768 -5.895 1.00 62.12 H new ATOM 0 HG13 VAL A 7 -3.289 18.177 -5.455 1.00 62.12 H new ATOM 0 HG21 VAL A 7 -3.730 15.701 -3.667 1.00 40.23 H new ATOM 0 HG22 VAL A 7 -4.907 16.263 -4.878 1.00 40.23 H new ATOM 0 HG23 VAL A 7 -4.299 14.591 -4.936 1.00 40.23 H new ATOM 96 N PRO A 8 -2.375 16.575 -9.257 1.00 74.10 N ATOM 97 CA PRO A 8 -1.331 16.926 -10.224 1.00 20.40 C ATOM 98 C PRO A 8 -0.746 18.311 -9.969 1.00 34.31 C ATOM 99 O PRO A 8 -1.463 19.301 -10.105 1.00 74.24 O ATOM 100 CB PRO A 8 -2.065 16.894 -11.567 1.00 15.14 C ATOM 101 CG PRO A 8 -3.491 17.157 -11.225 1.00 14.25 C ATOM 102 CD PRO A 8 -3.713 16.540 -9.871 1.00 53.04 C ATOM 0 HA PRO A 8 -0.482 16.245 -10.171 1.00 20.40 H new ATOM 0 HB2 PRO A 8 -1.676 17.650 -12.249 1.00 15.14 H new ATOM 0 HB3 PRO A 8 -1.947 15.929 -12.060 1.00 15.14 H new ATOM 0 HG2 PRO A 8 -3.696 18.227 -11.205 1.00 14.25 H new ATOM 0 HG3 PRO A 8 -4.158 16.719 -11.968 1.00 14.25 H new ATOM 0 HD2 PRO A 8 -4.439 17.105 -9.286 1.00 53.04 H new ATOM 0 HD3 PRO A 8 -4.092 15.521 -9.951 1.00 53.04 H new HETATM 110 N NH2 A 9 0.528 18.351 -9.609 1.00 21.03 N TER 113 NH2 A 9