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 X(o=0,f=-0.34) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.998 1.249 -1.489 1.00 73.31 C HETATM 2 O ACE A 1 0.866 1.118 -1.024 1.00 2.03 O HETATM 3 CH3 ACE A 1 2.819 0.078 -1.906 1.00 24.40 C HETATM 0 H1 ACE A 1 3.057 0.160 -2.967 1.00 24.40 H new HETATM 0 H2 ACE A 1 3.742 0.056 -1.327 1.00 24.40 H new HETATM 0 H3 ACE A 1 2.259 -0.840 -1.730 1.00 24.40 H new ATOM 7 N GLU A 2 2.579 2.432 -1.659 1.00 3.02 N ATOM 8 CA GLU A 2 1.904 3.673 -1.298 1.00 0.01 C ATOM 9 C GLU A 2 0.853 4.043 -2.340 1.00 55.21 C ATOM 10 O GLU A 2 0.832 3.492 -3.441 1.00 3.22 O ATOM 11 CB GLU A 2 2.919 4.809 -1.156 1.00 11.23 C ATOM 12 CG GLU A 2 4.088 4.471 -0.246 1.00 33.13 C ATOM 13 CD GLU A 2 5.142 5.561 -0.220 1.00 71.43 C ATOM 14 OE1 GLU A 2 5.621 5.947 -1.307 1.00 65.40 O ATOM 15 OE2 GLU A 2 5.487 6.027 0.885 1.00 3.22 O ATOM 0 H GLU A 2 3.515 2.557 -2.044 1.00 3.02 H new ATOM 0 HA GLU A 2 1.405 3.520 -0.341 1.00 0.01 H new ATOM 0 HB2 GLU A 2 3.301 5.069 -2.143 1.00 11.23 H new ATOM 0 HB3 GLU A 2 2.411 5.692 -0.768 1.00 11.23 H new ATOM 0 HG2 GLU A 2 3.719 4.303 0.766 1.00 33.13 H new ATOM 0 HG3 GLU A 2 4.544 3.538 -0.578 1.00 33.13 H new ATOM 22 N VAL A 3 -0.021 4.980 -1.984 1.00 44.23 N ATOM 23 CA VAL A 3 -1.075 5.425 -2.888 1.00 11.24 C ATOM 24 C VAL A 3 -1.634 6.777 -2.457 1.00 21.55 C ATOM 25 O VAL A 3 -1.736 7.066 -1.265 1.00 73.32 O ATOM 26 CB VAL A 3 -2.226 4.404 -2.954 1.00 22.54 C ATOM 27 CG1 VAL A 3 -2.793 4.148 -1.566 1.00 30.54 C ATOM 28 CG2 VAL A 3 -3.313 4.886 -3.902 1.00 43.40 C ATOM 0 H VAL A 3 -0.020 5.445 -1.076 1.00 44.23 H new ATOM 0 HA VAL A 3 -0.625 5.519 -3.876 1.00 11.24 H new ATOM 0 HB VAL A 3 -1.832 3.463 -3.339 1.00 22.54 H new ATOM 0 HG11 VAL A 3 -3.605 3.424 -1.633 1.00 30.54 H new ATOM 0 HG12 VAL A 3 -2.009 3.755 -0.919 1.00 30.54 H new ATOM 0 HG13 VAL A 3 -3.172 5.081 -1.150 1.00 30.54 H new ATOM 0 HG21 VAL A 3 -4.118 4.152 -3.936 1.00 43.40 H new ATOM 0 HG22 VAL A 3 -3.706 5.840 -3.550 1.00 43.40 H new ATOM 0 HG23 VAL A 3 -2.895 5.012 -4.901 1.00 43.40 H new ATOM 38 N ASN A 4 -1.995 7.601 -3.435 1.00 22.33 N ATOM 39 CA ASN A 4 -2.544 8.923 -3.157 1.00 21.14 C ATOM 40 C ASN A 4 -3.491 9.364 -4.269 1.00 23.32 C ATOM 41 O ASN A 4 -3.454 8.853 -5.388 1.00 62.43 O ATOM 42 CB ASN A 4 -1.415 9.944 -2.998 1.00 33.30 C ATOM 43 CG ASN A 4 -0.229 9.637 -3.891 1.00 43.11 C ATOM 44 OD1 ASN A 4 0.599 8.783 -3.572 1.00 14.24 O ATOM 45 ND2 ASN A 4 -0.140 10.335 -5.018 1.00 33.25 N ATOM 0 H ASN A 4 -1.917 7.377 -4.427 1.00 22.33 H new ATOM 0 HA ASN A 4 -3.108 8.866 -2.226 1.00 21.14 H new ATOM 0 HB2 ASN A 4 -1.793 10.939 -3.230 1.00 33.30 H new ATOM 0 HB3 ASN A 4 -1.089 9.962 -1.958 1.00 33.30 H new ATOM 0 HD21 ASN A 4 0.637 10.173 -5.658 1.00 33.25 H new ATOM 0 HD22 ASN A 4 -0.849 11.033 -5.243 1.00 33.25 H new ATOM 52 N PRO A 5 -4.360 10.336 -3.955 1.00 61.02 N ATOM 53 CA PRO A 5 -5.332 10.868 -4.914 1.00 52.24 C ATOM 54 C PRO A 5 -4.670 11.683 -6.020 1.00 65.42 C ATOM 55 O PRO A 5 -3.492 12.034 -5.945 1.00 10.33 O ATOM 56 CB PRO A 5 -6.226 11.764 -4.053 1.00 73.23 C ATOM 57 CG PRO A 5 -5.368 12.160 -2.902 1.00 15.33 C ATOM 58 CD PRO A 5 -4.460 10.991 -2.640 1.00 41.02 C ATOM 0 HA PRO A 5 -5.871 10.074 -5.430 1.00 52.24 H new ATOM 0 HB2 PRO A 5 -6.567 12.636 -4.611 1.00 73.23 H new ATOM 0 HB3 PRO A 5 -7.116 11.231 -3.719 1.00 73.23 H new ATOM 0 HG2 PRO A 5 -4.793 13.056 -3.134 1.00 15.33 H new ATOM 0 HG3 PRO A 5 -5.973 12.388 -2.025 1.00 15.33 H new ATOM 0 HD2 PRO A 5 -3.484 11.313 -2.276 1.00 41.02 H new ATOM 0 HD3 PRO A 5 -4.875 10.320 -1.887 1.00 41.02 H new ATOM 66 N PRO A 6 -5.441 11.991 -7.073 1.00 15.12 N ATOM 67 CA PRO A 6 -4.950 12.769 -8.214 1.00 60.21 C ATOM 68 C PRO A 6 -4.690 14.227 -7.853 1.00 11.32 C ATOM 69 O PRO A 6 -5.597 15.059 -7.896 1.00 43.12 O ATOM 70 CB PRO A 6 -6.089 12.665 -9.231 1.00 71.43 C ATOM 71 CG PRO A 6 -7.308 12.417 -8.411 1.00 62.31 C ATOM 72 CD PRO A 6 -6.854 11.605 -7.230 1.00 22.13 C ATOM 0 HA PRO A 6 -3.995 12.393 -8.583 1.00 60.21 H new ATOM 0 HB2 PRO A 6 -6.184 13.581 -9.814 1.00 71.43 H new ATOM 0 HB3 PRO A 6 -5.916 11.854 -9.938 1.00 71.43 H new ATOM 0 HG2 PRO A 6 -7.759 13.355 -8.089 1.00 62.31 H new ATOM 0 HG3 PRO A 6 -8.063 11.881 -8.986 1.00 62.31 H new ATOM 0 HD2 PRO A 6 -7.435 11.835 -6.337 1.00 22.13 H new ATOM 0 HD3 PRO A 6 -6.961 10.536 -7.413 1.00 22.13 H new ATOM 80 N VAL A 7 -3.446 14.531 -7.497 1.00 11.43 N ATOM 81 CA VAL A 7 -3.067 15.890 -7.129 1.00 44.44 C ATOM 82 C VAL A 7 -1.901 16.384 -7.979 1.00 3.03 C ATOM 83 O VAL A 7 -0.774 16.530 -7.505 1.00 44.24 O ATOM 84 CB VAL A 7 -2.679 15.982 -5.642 1.00 4.24 C ATOM 85 CG1 VAL A 7 -2.389 17.424 -5.253 1.00 52.00 C ATOM 86 CG2 VAL A 7 -3.777 15.396 -4.768 1.00 32.02 C ATOM 0 H VAL A 7 -2.684 13.855 -7.456 1.00 11.43 H new ATOM 0 HA VAL A 7 -3.937 16.521 -7.309 1.00 44.44 H new ATOM 0 HB VAL A 7 -1.771 15.399 -5.485 1.00 4.24 H new ATOM 0 HG11 VAL A 7 -2.117 17.469 -4.199 1.00 52.00 H new ATOM 0 HG12 VAL A 7 -1.566 17.805 -5.857 1.00 52.00 H new ATOM 0 HG13 VAL A 7 -3.277 18.033 -5.424 1.00 52.00 H new ATOM 0 HG21 VAL A 7 -3.486 15.469 -3.720 1.00 32.02 H new ATOM 0 HG22 VAL A 7 -4.703 15.949 -4.927 1.00 32.02 H new ATOM 0 HG23 VAL A 7 -3.930 14.349 -5.030 1.00 32.02 H new ATOM 96 N PRO A 8 -2.176 16.648 -9.265 1.00 3.23 N ATOM 97 CA PRO A 8 -1.163 17.131 -10.208 1.00 24.21 C ATOM 98 C PRO A 8 -0.724 18.560 -9.906 1.00 61.34 C ATOM 99 O PRO A 8 -1.228 19.489 -10.535 1.00 1.10 O ATOM 100 CB PRO A 8 -1.877 17.065 -11.560 1.00 61.32 C ATOM 101 CG PRO A 8 -3.325 17.172 -11.229 1.00 54.31 C ATOM 102 CD PRO A 8 -3.497 16.497 -9.897 1.00 30.52 C ATOM 0 HA PRO A 8 -0.249 16.538 -10.164 1.00 24.21 H new ATOM 0 HB2 PRO A 8 -1.560 17.876 -12.215 1.00 61.32 H new ATOM 0 HB3 PRO A 8 -1.657 16.132 -12.079 1.00 61.32 H new ATOM 0 HG2 PRO A 8 -3.638 18.215 -11.181 1.00 54.31 H new ATOM 0 HG3 PRO A 8 -3.936 16.690 -11.992 1.00 54.31 H new ATOM 0 HD2 PRO A 8 -4.282 16.969 -9.306 1.00 30.52 H new ATOM 0 HD3 PRO A 8 -3.771 15.448 -10.010 1.00 30.52 H new HETATM 110 N NH2 A 9 0.195 18.703 -8.963 1.00 2.12 N TER 113 NH2 A 9