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 1.603 1.334 -0.764 1.00 73.31 C HETATM 2 O ACE A 1 0.452 1.340 -0.329 1.00 72.30 O HETATM 3 CH3 ACE A 1 2.315 0.067 -1.092 1.00 63.14 C HETATM 0 H1 ACE A 1 2.588 0.066 -2.147 1.00 63.14 H new HETATM 0 H2 ACE A 1 3.216 -0.012 -0.484 1.00 63.14 H new HETATM 0 H3 ACE A 1 1.662 -0.781 -0.885 1.00 63.14 H new ATOM 7 N GLU A 2 2.303 2.444 -0.977 1.00 31.53 N ATOM 8 CA GLU A 2 1.744 3.762 -0.703 1.00 43.43 C ATOM 9 C GLU A 2 0.933 4.267 -1.893 1.00 34.11 C ATOM 10 O GLU A 2 1.322 4.085 -3.047 1.00 31.35 O ATOM 11 CB GLU A 2 2.861 4.756 -0.376 1.00 21.11 C ATOM 12 CG GLU A 2 3.800 5.022 -1.541 1.00 15.31 C ATOM 13 CD GLU A 2 3.272 6.087 -2.483 1.00 71.43 C ATOM 14 OE1 GLU A 2 3.787 6.183 -3.617 1.00 23.41 O ATOM 15 OE2 GLU A 2 2.345 6.823 -2.088 1.00 15.32 O ATOM 0 H GLU A 2 3.257 2.456 -1.338 1.00 31.53 H new ATOM 0 HA GLU A 2 1.080 3.675 0.157 1.00 43.43 H new ATOM 0 HB2 GLU A 2 2.415 5.698 -0.057 1.00 21.11 H new ATOM 0 HB3 GLU A 2 3.439 4.376 0.466 1.00 21.11 H new ATOM 0 HG2 GLU A 2 4.772 5.332 -1.156 1.00 15.31 H new ATOM 0 HG3 GLU A 2 3.957 4.097 -2.095 1.00 15.31 H new ATOM 22 N VAL A 3 -0.199 4.902 -1.603 1.00 62.33 N ATOM 23 CA VAL A 3 -1.066 5.433 -2.648 1.00 11.31 C ATOM 24 C VAL A 3 -1.696 6.754 -2.220 1.00 2.11 C ATOM 25 O VAL A 3 -2.060 6.932 -1.059 1.00 34.04 O ATOM 26 CB VAL A 3 -2.184 4.438 -3.010 1.00 32.43 C ATOM 27 CG1 VAL A 3 -3.037 4.982 -4.145 1.00 72.24 C ATOM 28 CG2 VAL A 3 -1.594 3.084 -3.377 1.00 2.45 C ATOM 0 H VAL A 3 -0.536 5.061 -0.654 1.00 62.33 H new ATOM 0 HA VAL A 3 -0.440 5.599 -3.525 1.00 11.31 H new ATOM 0 HB VAL A 3 -2.824 4.306 -2.138 1.00 32.43 H new ATOM 0 HG11 VAL A 3 -3.821 4.265 -4.387 1.00 72.24 H new ATOM 0 HG12 VAL A 3 -3.489 5.926 -3.840 1.00 72.24 H new ATOM 0 HG13 VAL A 3 -2.412 5.146 -5.023 1.00 72.24 H new ATOM 0 HG21 VAL A 3 -2.398 2.393 -3.630 1.00 2.45 H new ATOM 0 HG22 VAL A 3 -0.930 3.197 -4.234 1.00 2.45 H new ATOM 0 HG23 VAL A 3 -1.031 2.691 -2.530 1.00 2.45 H new ATOM 38 N ASN A 4 -1.821 7.678 -3.167 1.00 42.11 N ATOM 39 CA ASN A 4 -2.407 8.984 -2.888 1.00 42.13 C ATOM 40 C ASN A 4 -3.377 9.392 -3.993 1.00 34.25 C ATOM 41 O ASN A 4 -3.336 8.878 -5.110 1.00 72.35 O ATOM 42 CB ASN A 4 -1.308 10.039 -2.745 1.00 11.15 C ATOM 43 CG ASN A 4 -0.122 9.765 -3.648 1.00 45.03 C ATOM 44 OD1 ASN A 4 0.851 9.131 -3.239 1.00 42.01 O ATOM 45 ND2 ASN A 4 -0.197 10.243 -4.885 1.00 0.32 N ATOM 0 H ASN A 4 -1.524 7.547 -4.134 1.00 42.11 H new ATOM 0 HA ASN A 4 -2.959 8.914 -1.951 1.00 42.13 H new ATOM 0 HB2 ASN A 4 -1.719 11.021 -2.978 1.00 11.15 H new ATOM 0 HB3 ASN A 4 -0.972 10.071 -1.709 1.00 11.15 H new ATOM 0 HD21 ASN A 4 0.571 10.090 -5.538 1.00 0.32 H new ATOM 0 HD22 ASN A 4 -1.023 10.763 -5.182 1.00 0.32 H new ATOM 52 N PRO A 5 -4.272 10.339 -3.674 1.00 34.42 N ATOM 53 CA PRO A 5 -5.270 10.838 -4.625 1.00 62.42 C ATOM 54 C PRO A 5 -4.643 11.667 -5.740 1.00 41.34 C ATOM 55 O PRO A 5 -3.476 12.055 -5.678 1.00 21.41 O ATOM 56 CB PRO A 5 -6.182 11.709 -3.758 1.00 40.13 C ATOM 57 CG PRO A 5 -5.325 12.136 -2.617 1.00 32.22 C ATOM 58 CD PRO A 5 -4.379 10.995 -2.360 1.00 52.52 C ATOM 0 HA PRO A 5 -5.791 10.027 -5.133 1.00 62.42 H new ATOM 0 HB2 PRO A 5 -6.556 12.568 -4.315 1.00 40.13 H new ATOM 0 HB3 PRO A 5 -7.052 11.150 -3.412 1.00 40.13 H new ATOM 0 HG2 PRO A 5 -4.780 13.048 -2.859 1.00 32.22 H new ATOM 0 HG3 PRO A 5 -5.928 12.349 -1.734 1.00 32.22 H new ATOM 0 HD2 PRO A 5 -3.410 11.348 -2.007 1.00 52.52 H new ATOM 0 HD3 PRO A 5 -4.766 10.315 -1.601 1.00 52.52 H new ATOM 66 N PRO A 6 -5.434 11.948 -6.786 1.00 52.24 N ATOM 67 CA PRO A 6 -4.978 12.736 -7.935 1.00 43.02 C ATOM 68 C PRO A 6 -4.758 14.203 -7.582 1.00 15.11 C ATOM 69 O PRO A 6 -5.714 14.956 -7.394 1.00 1.31 O ATOM 70 CB PRO A 6 -6.123 12.594 -8.941 1.00 32.44 C ATOM 71 CG PRO A 6 -7.326 12.312 -8.107 1.00 43.25 C ATOM 72 CD PRO A 6 -6.836 11.519 -6.928 1.00 3.03 C ATOM 0 HA PRO A 6 -4.016 12.387 -8.311 1.00 43.02 H new ATOM 0 HB2 PRO A 6 -6.251 13.505 -9.526 1.00 32.44 H new ATOM 0 HB3 PRO A 6 -5.932 11.786 -9.647 1.00 32.44 H new ATOM 0 HG2 PRO A 6 -7.802 13.238 -7.784 1.00 43.25 H new ATOM 0 HG3 PRO A 6 -8.070 11.751 -8.672 1.00 43.25 H new ATOM 0 HD2 PRO A 6 -7.415 11.735 -6.030 1.00 3.03 H new ATOM 0 HD3 PRO A 6 -6.912 10.446 -7.106 1.00 3.03 H new ATOM 80 N VAL A 7 -3.494 14.603 -7.493 1.00 41.12 N ATOM 81 CA VAL A 7 -3.149 15.981 -7.164 1.00 13.01 C ATOM 82 C VAL A 7 -1.939 16.451 -7.963 1.00 72.13 C ATOM 83 O VAL A 7 -0.841 16.618 -7.433 1.00 44.22 O ATOM 84 CB VAL A 7 -2.852 16.141 -5.661 1.00 42.32 C ATOM 85 CG1 VAL A 7 -2.597 17.602 -5.320 1.00 63.50 C ATOM 86 CG2 VAL A 7 -3.997 15.583 -4.829 1.00 45.04 C ATOM 0 H VAL A 7 -2.691 13.992 -7.644 1.00 41.12 H new ATOM 0 HA VAL A 7 -4.012 16.594 -7.424 1.00 13.01 H new ATOM 0 HB VAL A 7 -1.952 15.574 -5.424 1.00 42.32 H new ATOM 0 HG11 VAL A 7 -2.389 17.696 -4.254 1.00 63.50 H new ATOM 0 HG12 VAL A 7 -1.742 17.965 -5.890 1.00 63.50 H new ATOM 0 HG13 VAL A 7 -3.478 18.193 -5.571 1.00 63.50 H new ATOM 0 HG21 VAL A 7 -3.770 15.704 -3.770 1.00 45.04 H new ATOM 0 HG22 VAL A 7 -4.915 16.120 -5.067 1.00 45.04 H new ATOM 0 HG23 VAL A 7 -4.127 14.524 -5.053 1.00 45.04 H new ATOM 96 N PRO A 8 -2.143 16.670 -9.271 1.00 3.11 N ATOM 97 CA PRO A 8 -1.080 17.125 -10.172 1.00 42.21 C ATOM 98 C PRO A 8 -0.662 18.565 -9.895 1.00 54.55 C ATOM 99 O PRO A 8 -1.483 19.469 -10.046 1.00 51.20 O ATOM 100 CB PRO A 8 -1.717 17.010 -11.559 1.00 13.20 C ATOM 101 CG PRO A 8 -3.182 17.122 -11.313 1.00 14.31 C ATOM 102 CD PRO A 8 -3.426 16.491 -9.970 1.00 52.21 C ATOM 0 HA PRO A 8 -0.169 16.538 -10.057 1.00 42.21 H new ATOM 0 HB2 PRO A 8 -1.365 17.800 -12.223 1.00 13.20 H new ATOM 0 HB3 PRO A 8 -1.466 16.061 -12.032 1.00 13.20 H new ATOM 0 HG2 PRO A 8 -3.500 18.165 -11.318 1.00 14.31 H new ATOM 0 HG3 PRO A 8 -3.749 16.612 -12.092 1.00 14.31 H new ATOM 0 HD2 PRO A 8 -4.244 16.979 -9.440 1.00 52.21 H new ATOM 0 HD3 PRO A 8 -3.689 15.437 -10.063 1.00 52.21 H new HETATM 110 N NH2 A 9 0.590 18.747 -9.502 1.00 32.31 N TER 113 NH2 A 9