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) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.683 2.429 -1.963 1.00 20.12 C HETATM 2 O ACE A 1 2.112 3.009 -2.959 1.00 64.04 O HETATM 3 CH3 ACE A 1 1.384 0.969 -1.967 1.00 51.22 C HETATM 0 H1 ACE A 1 1.998 0.470 -1.217 1.00 51.22 H new HETATM 0 H2 ACE A 1 0.330 0.813 -1.736 1.00 51.22 H new HETATM 0 H3 ACE A 1 1.605 0.555 -2.951 1.00 51.22 H new ATOM 7 N GLU A 2 1.451 3.047 -0.809 1.00 22.54 N ATOM 8 CA GLU A 2 1.694 4.475 -0.645 1.00 54.13 C ATOM 9 C GLU A 2 0.969 5.277 -1.723 1.00 64.42 C ATOM 10 O GLU A 2 1.411 6.358 -2.111 1.00 5.23 O ATOM 11 CB GLU A 2 3.194 4.770 -0.697 1.00 62.41 C ATOM 12 CG GLU A 2 3.907 4.530 0.623 1.00 3.31 C ATOM 13 CD GLU A 2 5.414 4.454 0.467 1.00 33.30 C ATOM 14 OE1 GLU A 2 6.025 3.538 1.057 1.00 12.34 O ATOM 15 OE2 GLU A 2 5.981 5.308 -0.245 1.00 3.33 O ATOM 0 H GLU A 2 1.095 2.581 0.026 1.00 22.54 H new ATOM 0 HA GLU A 2 1.307 4.774 0.329 1.00 54.13 H new ATOM 0 HB2 GLU A 2 3.652 4.148 -1.466 1.00 62.41 H new ATOM 0 HB3 GLU A 2 3.342 5.808 -0.997 1.00 62.41 H new ATOM 0 HG2 GLU A 2 3.657 5.332 1.318 1.00 3.31 H new ATOM 0 HG3 GLU A 2 3.544 3.602 1.064 1.00 3.31 H new ATOM 22 N VAL A 3 -0.146 4.737 -2.204 1.00 54.30 N ATOM 23 CA VAL A 3 -0.933 5.401 -3.237 1.00 10.14 C ATOM 24 C VAL A 3 -1.443 6.754 -2.754 1.00 53.30 C ATOM 25 O VAL A 3 -1.533 7.002 -1.552 1.00 53.35 O ATOM 26 CB VAL A 3 -2.132 4.538 -3.671 1.00 33.44 C ATOM 27 CG1 VAL A 3 -1.658 3.195 -4.205 1.00 71.12 C ATOM 28 CG2 VAL A 3 -3.099 4.348 -2.511 1.00 61.04 C ATOM 0 H VAL A 3 -0.525 3.842 -1.895 1.00 54.30 H new ATOM 0 HA VAL A 3 -0.273 5.548 -4.092 1.00 10.14 H new ATOM 0 HB VAL A 3 -2.659 5.056 -4.473 1.00 33.44 H new ATOM 0 HG11 VAL A 3 -2.519 2.599 -4.507 1.00 71.12 H new ATOM 0 HG12 VAL A 3 -1.008 3.354 -5.065 1.00 71.12 H new ATOM 0 HG13 VAL A 3 -1.107 2.668 -3.426 1.00 71.12 H new ATOM 0 HG21 VAL A 3 -3.940 3.736 -2.835 1.00 61.04 H new ATOM 0 HG22 VAL A 3 -2.586 3.852 -1.687 1.00 61.04 H new ATOM 0 HG23 VAL A 3 -3.464 5.320 -2.179 1.00 61.04 H new ATOM 38 N ASN A 4 -1.777 7.626 -3.700 1.00 3.41 N ATOM 39 CA ASN A 4 -2.278 8.956 -3.371 1.00 74.22 C ATOM 40 C ASN A 4 -3.332 9.404 -4.379 1.00 53.02 C ATOM 41 O ASN A 4 -3.420 8.889 -5.494 1.00 64.00 O ATOM 42 CB ASN A 4 -1.128 9.964 -3.337 1.00 61.10 C ATOM 43 CG ASN A 4 -0.046 9.641 -4.349 1.00 23.40 C ATOM 44 OD1 ASN A 4 0.967 9.026 -4.016 1.00 24.42 O ATOM 45 ND2 ASN A 4 -0.256 10.055 -5.593 1.00 12.21 N ATOM 0 H ASN A 4 -1.710 7.436 -4.700 1.00 3.41 H new ATOM 0 HA ASN A 4 -2.740 8.909 -2.385 1.00 74.22 H new ATOM 0 HB2 ASN A 4 -1.518 10.963 -3.533 1.00 61.10 H new ATOM 0 HB3 ASN A 4 -0.693 9.982 -2.338 1.00 61.10 H new ATOM 0 HD21 ASN A 4 0.437 9.866 -6.317 1.00 12.21 H new ATOM 0 HD22 ASN A 4 -1.110 10.562 -5.824 1.00 12.21 H new ATOM 52 N PRO A 5 -4.152 10.387 -3.980 1.00 15.41 N ATOM 53 CA PRO A 5 -5.215 10.928 -4.834 1.00 24.14 C ATOM 54 C PRO A 5 -4.663 11.731 -6.007 1.00 32.13 C ATOM 55 O PRO A 5 -3.480 12.069 -6.057 1.00 54.04 O ATOM 56 CB PRO A 5 -6.003 11.837 -3.887 1.00 24.42 C ATOM 57 CG PRO A 5 -5.024 12.227 -2.834 1.00 25.21 C ATOM 58 CD PRO A 5 -4.106 11.048 -2.665 1.00 23.24 C ATOM 0 HA PRO A 5 -5.815 10.139 -5.287 1.00 24.14 H new ATOM 0 HB2 PRO A 5 -6.392 12.711 -4.409 1.00 24.42 H new ATOM 0 HB3 PRO A 5 -6.859 11.315 -3.458 1.00 24.42 H new ATOM 0 HG2 PRO A 5 -4.467 13.116 -3.129 1.00 25.21 H new ATOM 0 HG3 PRO A 5 -5.531 12.464 -1.899 1.00 25.21 H new ATOM 0 HD2 PRO A 5 -3.094 11.361 -2.408 1.00 23.24 H new ATOM 0 HD3 PRO A 5 -4.446 10.385 -1.870 1.00 23.24 H new ATOM 66 N PRO A 6 -5.538 12.045 -6.973 1.00 54.03 N ATOM 67 CA PRO A 6 -5.161 12.813 -8.163 1.00 54.35 C ATOM 68 C PRO A 6 -4.848 14.270 -7.838 1.00 74.21 C ATOM 69 O PRO A 6 -5.709 15.142 -7.959 1.00 44.22 O ATOM 70 CB PRO A 6 -6.403 12.719 -9.054 1.00 43.23 C ATOM 71 CG PRO A 6 -7.531 12.488 -8.109 1.00 43.20 C ATOM 72 CD PRO A 6 -6.964 11.675 -6.979 1.00 23.15 C ATOM 0 HA PRO A 6 -4.255 12.425 -8.628 1.00 54.35 H new ATOM 0 HB2 PRO A 6 -6.549 13.634 -9.628 1.00 43.23 H new ATOM 0 HB3 PRO A 6 -6.314 11.903 -9.772 1.00 43.23 H new ATOM 0 HG2 PRO A 6 -7.935 13.433 -7.746 1.00 43.20 H new ATOM 0 HG3 PRO A 6 -8.348 11.959 -8.599 1.00 43.20 H new ATOM 0 HD2 PRO A 6 -7.445 11.915 -6.031 1.00 23.15 H new ATOM 0 HD3 PRO A 6 -7.101 10.606 -7.145 1.00 23.15 H new ATOM 80 N VAL A 7 -3.611 14.526 -7.425 1.00 14.52 N ATOM 81 CA VAL A 7 -3.184 15.878 -7.084 1.00 14.15 C ATOM 82 C VAL A 7 -2.019 16.324 -7.960 1.00 13.12 C ATOM 83 O VAL A 7 -0.874 16.410 -7.516 1.00 61.24 O ATOM 84 CB VAL A 7 -2.767 15.978 -5.604 1.00 55.31 C ATOM 85 CG1 VAL A 7 -2.422 17.415 -5.243 1.00 21.23 C ATOM 86 CG2 VAL A 7 -3.870 15.444 -4.703 1.00 32.41 C ATOM 0 H VAL A 7 -2.887 13.815 -7.318 1.00 14.52 H new ATOM 0 HA VAL A 7 -4.037 16.533 -7.259 1.00 14.15 H new ATOM 0 HB VAL A 7 -1.877 15.367 -5.453 1.00 55.31 H new ATOM 0 HG11 VAL A 7 -2.130 17.467 -4.194 1.00 21.23 H new ATOM 0 HG12 VAL A 7 -1.597 17.759 -5.867 1.00 21.23 H new ATOM 0 HG13 VAL A 7 -3.292 18.051 -5.409 1.00 21.23 H new ATOM 0 HG21 VAL A 7 -3.559 15.522 -3.661 1.00 32.41 H new ATOM 0 HG22 VAL A 7 -4.778 16.027 -4.855 1.00 32.41 H new ATOM 0 HG23 VAL A 7 -4.065 14.399 -4.946 1.00 32.41 H new ATOM 96 N PRO A 8 -2.316 16.616 -9.235 1.00 1.21 N ATOM 97 CA PRO A 8 -1.306 17.060 -10.201 1.00 34.32 C ATOM 98 C PRO A 8 -0.790 18.462 -9.897 1.00 71.01 C ATOM 99 O PRO A 8 -1.337 19.431 -10.421 1.00 14.13 O ATOM 100 CB PRO A 8 -2.060 17.044 -11.533 1.00 44.14 C ATOM 101 CG PRO A 8 -3.492 17.218 -11.161 1.00 45.32 C ATOM 102 CD PRO A 8 -3.660 16.536 -9.832 1.00 3.44 C ATOM 0 HA PRO A 8 -0.421 16.423 -10.188 1.00 34.32 H new ATOM 0 HB2 PRO A 8 -1.721 17.846 -12.189 1.00 44.14 H new ATOM 0 HB3 PRO A 8 -1.901 16.107 -12.067 1.00 44.14 H new ATOM 0 HG2 PRO A 8 -3.752 18.274 -11.093 1.00 45.32 H new ATOM 0 HG3 PRO A 8 -4.147 16.776 -11.912 1.00 45.32 H new ATOM 0 HD2 PRO A 8 -4.405 17.038 -9.214 1.00 3.44 H new ATOM 0 HD3 PRO A 8 -3.987 15.503 -9.949 1.00 3.44 H new HETATM 110 N NH2 A 9 0.240 18.540 -9.068 1.00 25.51 N TER 113 NH2 A 9