USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.452 (180deg=-0.452) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 24:sc= -0.076! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.892 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.903 0.704 -0.285 1.00 55.25 N ATOM 2 CA GLY A 1 2.239 0.192 -1.613 1.00 4.21 C ATOM 3 C GLY A 1 3.124 -1.080 -1.725 1.00 52.42 C ATOM 4 O GLY A 1 3.687 -1.232 -2.791 1.00 2.42 O ATOM 0 H2 GLY A 1 1.310 1.553 -0.380 1.00 55.25 H new ATOM 0 HA2 GLY A 1 1.304 -0.010 -2.135 1.00 4.21 H new ATOM 0 HA3 GLY A 1 2.741 0.992 -2.157 1.00 4.21 H new ATOM 8 N GLY A 2 3.276 -2.007 -0.718 1.00 74.14 N ATOM 9 CA GLY A 2 4.252 -3.109 -0.787 1.00 64.40 C ATOM 10 C GLY A 2 4.001 -4.127 0.293 1.00 14.24 C ATOM 11 O GLY A 2 3.172 -3.854 1.137 1.00 50.22 O ATOM 0 H GLY A 2 2.727 -1.996 0.141 1.00 74.14 H new ATOM 0 HA2 GLY A 2 4.194 -3.589 -1.764 1.00 64.40 H new ATOM 0 HA3 GLY A 2 5.262 -2.711 -0.687 1.00 64.40 H new ATOM 15 N PRO A 3 4.673 -5.300 0.361 1.00 21.01 N ATOM 16 CA PRO A 3 4.354 -6.303 1.363 1.00 31.25 C ATOM 17 C PRO A 3 4.983 -6.093 2.738 1.00 14.22 C ATOM 18 O PRO A 3 5.518 -7.029 3.301 1.00 35.33 O ATOM 19 CB PRO A 3 4.992 -7.546 0.663 1.00 10.34 C ATOM 20 CG PRO A 3 6.254 -6.938 -0.006 1.00 70.14 C ATOM 21 CD PRO A 3 5.670 -5.639 -0.624 1.00 3.51 C ATOM 0 HA PRO A 3 3.292 -6.336 1.605 1.00 31.25 H new ATOM 0 HB2 PRO A 3 5.248 -8.328 1.378 1.00 10.34 H new ATOM 0 HB3 PRO A 3 4.318 -7.991 -0.069 1.00 10.34 H new ATOM 0 HG2 PRO A 3 7.044 -6.731 0.716 1.00 70.14 H new ATOM 0 HG3 PRO A 3 6.678 -7.599 -0.762 1.00 70.14 H new ATOM 0 HD2 PRO A 3 6.423 -4.859 -0.736 1.00 3.51 H new ATOM 0 HD3 PRO A 3 5.237 -5.808 -1.610 1.00 3.51 H new ATOM 29 N LEU A 4 4.873 -4.876 3.329 1.00 13.53 N ATOM 30 CA LEU A 4 5.466 -4.563 4.643 1.00 2.43 C ATOM 31 C LEU A 4 4.624 -3.416 5.236 1.00 64.32 C ATOM 32 O LEU A 4 3.484 -3.332 4.826 1.00 50.42 O ATOM 33 CB LEU A 4 6.992 -4.251 4.416 1.00 25.43 C ATOM 34 CG LEU A 4 7.989 -5.427 4.099 1.00 1.13 C ATOM 35 CD1 LEU A 4 9.353 -4.814 3.652 1.00 43.03 C ATOM 36 CD2 LEU A 4 8.171 -6.346 5.336 1.00 54.14 C ATOM 0 H LEU A 4 4.373 -4.093 2.907 1.00 13.53 H new ATOM 0 HA LEU A 4 5.442 -5.377 5.368 1.00 2.43 H new ATOM 0 HB2 LEU A 4 7.060 -3.536 3.596 1.00 25.43 H new ATOM 0 HB3 LEU A 4 7.358 -3.746 5.310 1.00 25.43 H new ATOM 0 HG LEU A 4 7.586 -6.044 3.296 1.00 1.13 H new ATOM 0 HD11 LEU A 4 10.056 -5.616 3.428 1.00 43.03 H new ATOM 0 HD12 LEU A 4 9.203 -4.204 2.761 1.00 43.03 H new ATOM 0 HD13 LEU A 4 9.753 -4.194 4.454 1.00 43.03 H new ATOM 0 HD21 LEU A 4 8.864 -7.151 5.092 1.00 54.14 H new ATOM 0 HD22 LEU A 4 8.569 -5.763 6.167 1.00 54.14 H new ATOM 0 HD23 LEU A 4 7.208 -6.770 5.619 1.00 54.14 H new ATOM 48 N ALA A 5 5.135 -2.553 6.152 1.00 24.33 N ATOM 49 CA ALA A 5 4.410 -1.495 6.844 1.00 1.00 C ATOM 50 C ALA A 5 5.102 -0.148 6.666 1.00 25.02 C ATOM 51 O ALA A 5 5.921 0.254 7.492 1.00 62.02 O ATOM 52 CB ALA A 5 4.272 -1.829 8.322 1.00 3.41 C ATOM 0 H ALA A 5 6.115 -2.592 6.431 1.00 24.33 H new ATOM 0 HA ALA A 5 3.415 -1.423 6.405 1.00 1.00 H new ATOM 0 HB1 ALA A 5 3.728 -1.030 8.826 1.00 3.41 H new ATOM 0 HB2 ALA A 5 3.726 -2.766 8.434 1.00 3.41 H new ATOM 0 HB3 ALA A 5 5.262 -1.931 8.766 1.00 3.41 H new ATOM 58 N GLY A 6 4.782 0.651 5.622 1.00 55.51 N ATOM 59 CA GLY A 6 5.234 2.044 5.458 1.00 25.32 C ATOM 60 C GLY A 6 4.232 3.063 4.913 1.00 2.21 C ATOM 61 O GLY A 6 4.522 4.241 5.032 1.00 43.11 O ATOM 0 H GLY A 6 4.189 0.334 4.855 1.00 55.51 H new ATOM 0 HA2 GLY A 6 5.578 2.400 6.429 1.00 25.32 H new ATOM 0 HA3 GLY A 6 6.099 2.039 4.795 1.00 25.32 H new ATOM 65 N GLU A 7 3.077 2.678 4.318 1.00 12.41 N ATOM 66 CA GLU A 7 2.063 3.608 3.788 1.00 23.24 C ATOM 67 C GLU A 7 0.751 3.137 4.381 1.00 70.21 C ATOM 68 O GLU A 7 0.738 2.086 5.021 1.00 51.41 O ATOM 69 CB GLU A 7 1.944 3.621 2.211 1.00 74.00 C ATOM 70 CG GLU A 7 2.070 2.206 1.626 1.00 3.15 C ATOM 71 CD GLU A 7 2.085 1.987 0.127 1.00 42.30 C ATOM 72 OE1 GLU A 7 2.311 2.919 -0.638 1.00 62.31 O ATOM 0 H GLU A 7 2.825 1.698 4.193 1.00 12.41 H new ATOM 0 HA GLU A 7 2.340 4.627 4.057 1.00 23.24 H new ATOM 0 HB2 GLU A 7 0.986 4.052 1.921 1.00 74.00 H new ATOM 0 HB3 GLU A 7 2.721 4.260 1.792 1.00 74.00 H new ATOM 0 HG2 GLU A 7 2.990 1.776 2.022 1.00 3.15 H new ATOM 0 HG3 GLU A 7 1.245 1.618 2.028 1.00 3.15 H new ATOM 79 N GLU A 8 -0.352 3.886 4.177 1.00 72.53 N ATOM 80 CA GLU A 8 -1.638 3.476 4.733 1.00 24.25 C ATOM 81 C GLU A 8 -2.020 2.080 4.261 1.00 13.23 C ATOM 82 O GLU A 8 -2.632 1.375 5.042 1.00 61.03 O ATOM 83 CB GLU A 8 -2.730 4.503 4.314 1.00 41.10 C ATOM 84 CG GLU A 8 -3.903 4.606 5.327 1.00 0.23 C ATOM 85 CD GLU A 8 -4.914 5.619 4.834 1.00 35.45 C ATOM 86 OE1 GLU A 8 -5.139 5.684 3.593 1.00 31.12 O ATOM 87 OE2 GLU A 8 -5.490 6.369 5.671 1.00 61.15 O ATOM 0 H GLU A 8 -0.371 4.755 3.644 1.00 72.53 H new ATOM 0 HA GLU A 8 -1.557 3.449 5.820 1.00 24.25 H new ATOM 0 HB2 GLU A 8 -2.270 5.485 4.201 1.00 41.10 H new ATOM 0 HB3 GLU A 8 -3.126 4.223 3.338 1.00 41.10 H new ATOM 0 HG2 GLU A 8 -4.378 3.633 5.448 1.00 0.23 H new ATOM 0 HG3 GLU A 8 -3.526 4.901 6.306 1.00 0.23 H new ATOM 94 N MET A 9 -1.695 1.663 3.008 1.00 43.20 N ATOM 95 CA MET A 9 -2.174 0.380 2.476 1.00 44.04 C ATOM 96 C MET A 9 -1.043 -0.623 2.333 1.00 70.33 C ATOM 97 O MET A 9 -0.768 -1.038 1.221 1.00 54.30 O ATOM 98 CB MET A 9 -2.813 0.626 1.076 1.00 61.34 C ATOM 99 CG MET A 9 -4.163 1.385 1.187 1.00 50.21 C ATOM 100 SD MET A 9 -5.511 0.176 1.427 1.00 63.30 S ATOM 101 CE MET A 9 -6.515 0.889 2.764 1.00 71.54 C ATOM 0 H MET A 9 -1.111 2.196 2.363 1.00 43.20 H new ATOM 0 HA MET A 9 -2.905 -0.030 3.173 1.00 44.04 H new ATOM 0 HB2 MET A 9 -2.123 1.199 0.457 1.00 61.34 H new ATOM 0 HB3 MET A 9 -2.972 -0.329 0.576 1.00 61.34 H new ATOM 0 HG2 MET A 9 -4.133 2.085 2.022 1.00 50.21 H new ATOM 0 HG3 MET A 9 -4.340 1.971 0.285 1.00 50.21 H new ATOM 0 HE1 MET A 9 -7.355 0.229 2.980 1.00 71.54 H new ATOM 0 HE2 MET A 9 -5.902 1.002 3.659 1.00 71.54 H new ATOM 0 HE3 MET A 9 -6.891 1.865 2.456 1.00 71.54 H new ATOM 111 N GLY A 10 -0.397 -1.050 3.446 1.00 63.54 N ATOM 112 CA GLY A 10 0.634 -2.088 3.353 1.00 4.14 C ATOM 113 C GLY A 10 1.770 -1.596 2.466 1.00 24.24 C ATOM 114 O GLY A 10 1.610 -1.715 1.265 1.00 32.15 O ATOM 0 H GLY A 10 -0.571 -0.698 4.387 1.00 63.54 H new ATOM 0 HA2 GLY A 10 1.012 -2.330 4.346 1.00 4.14 H new ATOM 0 HA3 GLY A 10 0.208 -3.003 2.942 1.00 4.14 H new ATOM 118 N GLY A 11 2.886 -1.046 3.024 1.00 15.23 N ATOM 119 CA GLY A 11 4.010 -0.435 2.269 1.00 12.55 C ATOM 120 C GLY A 11 5.213 -1.324 2.153 1.00 61.13 C ATOM 121 O GLY A 11 5.065 -2.452 2.582 1.00 73.21 O ATOM 0 H GLY A 11 3.028 -1.016 4.034 1.00 15.23 H new ATOM 0 HA2 GLY A 11 3.665 -0.174 1.269 1.00 12.55 H new ATOM 0 HA3 GLY A 11 4.302 0.494 2.758 1.00 12.55 H new ATOM 125 N ILE A 12 6.362 -0.853 1.598 1.00 31.04 N ATOM 126 CA ILE A 12 7.538 -1.711 1.469 1.00 40.02 C ATOM 127 C ILE A 12 8.506 -1.501 2.628 1.00 12.13 C ATOM 128 O ILE A 12 9.671 -1.762 2.411 1.00 52.51 O ATOM 129 CB ILE A 12 8.235 -1.554 0.073 1.00 10.42 C ATOM 130 CG1 ILE A 12 9.071 -2.827 -0.312 1.00 52.14 C ATOM 131 CG2 ILE A 12 9.093 -0.248 -0.028 1.00 43.03 C ATOM 132 CD1 ILE A 12 9.509 -2.863 -1.808 1.00 42.32 C ATOM 0 H ILE A 12 6.484 0.096 1.245 1.00 31.04 H new ATOM 0 HA ILE A 12 7.194 -2.744 1.521 1.00 40.02 H new ATOM 0 HB ILE A 12 7.433 -1.458 -0.659 1.00 10.42 H new ATOM 0 HG12 ILE A 12 9.959 -2.871 0.318 1.00 52.14 H new ATOM 0 HG13 ILE A 12 8.481 -3.717 -0.094 1.00 52.14 H new ATOM 0 HG21 ILE A 12 9.553 -0.190 -1.015 1.00 43.03 H new ATOM 0 HG22 ILE A 12 8.453 0.621 0.126 1.00 43.03 H new ATOM 0 HG23 ILE A 12 9.872 -0.264 0.735 1.00 43.03 H new ATOM 0 HD11 ILE A 12 10.082 -3.771 -1.998 1.00 42.32 H new ATOM 0 HD12 ILE A 12 8.625 -2.851 -2.446 1.00 42.32 H new ATOM 0 HD13 ILE A 12 10.127 -1.992 -2.027 1.00 42.32 H new ATOM 144 N THR A 13 8.090 -1.043 3.844 1.00 33.54 N ATOM 145 CA THR A 13 9.024 -0.750 4.924 1.00 52.32 C ATOM 146 C THR A 13 8.712 -1.582 6.162 1.00 23.03 C ATOM 147 O THR A 13 7.594 -1.554 6.678 1.00 42.52 O ATOM 148 CB THR A 13 8.994 0.743 5.302 1.00 51.33 C ATOM 149 OG1 THR A 13 7.837 1.024 6.098 1.00 5.01 O ATOM 150 CG2 THR A 13 8.982 1.617 4.056 1.00 24.33 C ATOM 0 H THR A 13 7.112 -0.875 4.081 1.00 33.54 H new ATOM 0 HA THR A 13 10.019 -1.006 4.560 1.00 52.32 H new ATOM 0 HB THR A 13 9.893 0.967 5.876 1.00 51.33 H new ATOM 0 HG1 THR A 13 7.538 0.203 6.542 1.00 5.01 H new ATOM 0 HG21 THR A 13 8.961 2.667 4.348 1.00 24.33 H new ATOM 0 HG22 THR A 13 9.878 1.422 3.466 1.00 24.33 H new ATOM 0 HG23 THR A 13 8.099 1.388 3.460 1.00 24.33 H new ATOM 158 N THR A 14 9.708 -2.324 6.637 1.00 3.43 N ATOM 159 CA THR A 14 9.540 -3.165 7.816 1.00 43.34 C ATOM 160 C THR A 14 9.718 -2.358 9.097 1.00 52.02 C ATOM 161 O THR A 14 10.835 -1.988 9.460 1.00 53.32 O ATOM 162 CB THR A 14 10.541 -4.336 7.817 1.00 12.21 C ATOM 163 OG1 THR A 14 10.714 -4.834 6.486 1.00 42.33 O ATOM 164 CG2 THR A 14 10.059 -5.458 8.725 1.00 44.33 C ATOM 0 H THR A 14 10.640 -2.359 6.223 1.00 3.43 H new ATOM 0 HA THR A 14 8.526 -3.563 7.779 1.00 43.34 H new ATOM 0 HB THR A 14 11.496 -3.969 8.194 1.00 12.21 H new ATOM 0 HG1 THR A 14 11.353 -5.577 6.495 1.00 42.33 H new ATOM 0 HG21 THR A 14 10.781 -6.274 8.710 1.00 44.33 H new ATOM 0 HG22 THR A 14 9.956 -5.083 9.743 1.00 44.33 H new ATOM 0 HG23 THR A 14 9.094 -5.822 8.373 1.00 44.33 H new