USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 -0.355 9.166 -7.467 1.00 0.00 N ATOM 49 CA PRO A 4 0.904 8.744 -6.845 1.00 0.00 C ATOM 50 C PRO A 4 0.739 8.381 -5.371 1.00 0.00 C ATOM 51 O PRO A 4 1.657 7.845 -4.753 1.00 0.00 O ATOM 52 CB PRO A 4 1.823 9.965 -6.995 1.00 0.00 C ATOM 53 CG PRO A 4 1.156 10.843 -8.000 1.00 0.00 C ATOM 54 CD PRO A 4 -0.315 10.580 -7.869 1.00 0.00 C ATOM 0 HA PRO A 4 1.296 7.843 -7.317 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.948 10.482 -6.043 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.817 9.669 -7.330 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.383 11.893 -7.812 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.504 10.617 -9.008 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.777 11.226 -7.123 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.842 10.749 -8.808 1.00 0.00 H new ATOM 62 N VAL A 5 -0.439 8.653 -4.821 1.00 0.00 N ATOM 63 CA VAL A 5 -0.727 8.331 -3.428 1.00 0.00 C ATOM 64 C VAL A 5 -1.173 6.884 -3.334 1.00 0.00 C ATOM 65 O VAL A 5 -0.855 6.171 -2.382 1.00 0.00 O ATOM 66 CB VAL A 5 -1.828 9.241 -2.849 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.012 8.978 -1.363 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.499 10.705 -3.102 1.00 0.00 C ATOM 0 H VAL A 5 -1.211 9.096 -5.319 1.00 0.00 H new ATOM 0 HA VAL A 5 0.182 8.491 -2.848 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.766 9.011 -3.354 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.793 9.630 -0.972 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.298 7.937 -1.210 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.077 9.178 -0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.288 11.332 -2.686 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.550 10.952 -2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.424 10.881 -4.175 1.00 0.00 H new ATOM 78 N LEU A 6 -1.903 6.466 -4.357 1.00 0.00 N ATOM 79 CA LEU A 6 -2.409 5.113 -4.459 1.00 0.00 C ATOM 80 C LEU A 6 -1.262 4.106 -4.422 1.00 0.00 C ATOM 81 O LEU A 6 -1.426 2.980 -3.953 1.00 0.00 O ATOM 82 CB LEU A 6 -3.193 4.987 -5.763 1.00 0.00 C ATOM 83 CG LEU A 6 -3.521 3.561 -6.205 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.585 2.957 -5.302 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.978 3.550 -7.655 1.00 0.00 C ATOM 0 H LEU A 6 -2.161 7.063 -5.143 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.063 4.899 -3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.127 5.539 -5.659 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.623 5.471 -6.556 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.619 2.954 -6.124 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.807 1.942 -5.630 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.221 2.935 -4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.491 3.561 -5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.208 2.528 -7.956 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.869 4.169 -7.760 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.185 3.945 -8.290 1.00 0.00 H new ATOM 97 N GLY A 7 -0.099 4.526 -4.912 1.00 0.00 N ATOM 98 CA GLY A 7 1.062 3.657 -4.920 1.00 0.00 C ATOM 99 C GLY A 7 1.700 3.559 -3.551 1.00 0.00 C ATOM 100 O GLY A 7 2.244 2.521 -3.180 1.00 0.00 O ATOM 0 H GLY A 7 0.059 5.454 -5.304 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.769 2.662 -5.257 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.793 4.033 -5.636 1.00 0.00 H new ATOM 104 N LEU A 8 1.615 4.650 -2.800 1.00 0.00 N ATOM 105 CA LEU A 8 2.168 4.712 -1.448 1.00 0.00 C ATOM 106 C LEU A 8 1.264 3.968 -0.477 1.00 0.00 C ATOM 107 O LEU A 8 1.718 3.390 0.510 1.00 0.00 O ATOM 108 CB LEU A 8 2.305 6.167 -0.990 1.00 0.00 C ATOM 109 CG LEU A 8 2.376 7.198 -2.109 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.476 8.604 -1.539 1.00 0.00 C ATOM 111 CD2 LEU A 8 3.549 6.905 -3.032 1.00 0.00 C ATOM 0 H LEU A 8 1.165 5.513 -3.106 1.00 0.00 H new ATOM 0 HA LEU A 8 3.153 4.245 -1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.458 6.410 -0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.204 6.255 -0.379 1.00 0.00 H new ATOM 0 HG LEU A 8 1.458 7.134 -2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.526 9.325 -2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.600 8.811 -0.925 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.375 8.686 -0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.583 7.652 -3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.478 6.938 -2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.428 5.915 -3.471 1.00 0.00 H new ATOM 123 N VAL A 9 -0.023 3.991 -0.785 1.00 0.00 N ATOM 124 CA VAL A 9 -1.034 3.336 0.022 1.00 0.00 C ATOM 125 C VAL A 9 -0.997 1.843 -0.248 1.00 0.00 C ATOM 126 O VAL A 9 -0.908 1.030 0.671 1.00 0.00 O ATOM 127 CB VAL A 9 -2.429 3.940 -0.279 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.305 3.005 -1.107 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.131 4.327 1.014 1.00 0.00 C ATOM 0 H VAL A 9 -0.395 4.468 -1.606 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.830 3.498 1.080 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.267 4.835 -0.879 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.270 3.477 -1.289 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.817 2.798 -2.059 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.454 2.071 -0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.109 4.750 0.785 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.255 3.443 1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.532 5.066 1.546 1.00 0.00 H new ATOM 139 N GLY A 10 -1.008 1.501 -1.529 1.00 0.00 N ATOM 140 CA GLY A 10 -0.921 0.118 -1.925 1.00 0.00 C ATOM 141 C GLY A 10 0.460 -0.417 -1.632 1.00 0.00 C ATOM 142 O GLY A 10 0.655 -1.624 -1.495 1.00 0.00 O ATOM 0 H GLY A 10 -1.076 2.164 -2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.668 -0.469 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.139 0.021 -2.989 1.00 0.00 H new ATOM 146 N SER A 11 1.424 0.502 -1.510 1.00 0.00 N ATOM 147 CA SER A 11 2.794 0.117 -1.200 1.00 0.00 C ATOM 148 C SER A 11 2.838 -0.506 0.186 1.00 0.00 C ATOM 149 O SER A 11 3.427 -1.568 0.389 1.00 0.00 O ATOM 150 CB SER A 11 3.726 1.331 -1.263 1.00 0.00 C ATOM 151 OG SER A 11 4.899 1.117 -0.497 1.00 0.00 O ATOM 0 H SER A 11 1.278 1.505 -1.621 1.00 0.00 H new ATOM 0 HA SER A 11 3.134 -0.609 -1.938 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.997 1.531 -2.300 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.203 2.213 -0.894 1.00 0.00 H new ATOM 0 HG SER A 11 5.477 1.906 -0.556 1.00 0.00 H new ATOM 157 N ALA A 12 2.183 0.159 1.131 1.00 0.00 N ATOM 158 CA ALA A 12 2.113 -0.322 2.499 1.00 0.00 C ATOM 159 C ALA A 12 1.014 -1.369 2.639 1.00 0.00 C ATOM 160 O ALA A 12 1.092 -2.254 3.491 1.00 0.00 O ATOM 161 CB ALA A 12 1.872 0.836 3.456 1.00 0.00 C ATOM 0 H ALA A 12 1.691 1.038 0.970 1.00 0.00 H new ATOM 0 HA ALA A 12 3.066 -0.787 2.753 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.822 0.459 4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.689 1.553 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.932 1.327 3.204 1.00 0.00 H new ATOM 167 N LEU A 13 -0.011 -1.264 1.793 1.00 0.00 N ATOM 168 CA LEU A 13 -1.122 -2.209 1.826 1.00 0.00 C ATOM 169 C LEU A 13 -0.631 -3.621 1.556 1.00 0.00 C ATOM 170 O LEU A 13 -0.896 -4.545 2.325 1.00 0.00 O ATOM 171 CB LEU A 13 -2.145 -1.834 0.769 1.00 0.00 C ATOM 172 CG LEU A 13 -3.551 -2.395 0.990 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.521 -1.823 -0.031 1.00 0.00 C ATOM 174 CD2 LEU A 13 -3.536 -3.915 0.919 1.00 0.00 C ATOM 0 H LEU A 13 -0.093 -0.538 1.081 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.576 -2.171 2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.209 -0.747 0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.783 -2.177 -0.200 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.886 -2.100 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.516 -2.234 0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.554 -0.738 0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.189 -2.087 -1.035 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.544 -4.297 1.078 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.180 -4.230 -0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.873 -4.309 1.689 1.00 0.00 H new ATOM 186 N GLY A 14 0.110 -3.771 0.466 1.00 0.00 N ATOM 187 CA GLY A 14 0.658 -5.064 0.115 1.00 0.00 C ATOM 188 C GLY A 14 1.723 -5.483 1.100 1.00 0.00 C ATOM 189 O GLY A 14 2.049 -6.664 1.221 1.00 0.00 O ATOM 0 H GLY A 14 0.341 -3.018 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.138 -5.808 0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.081 -5.024 -0.889 1.00 0.00 H new ATOM 193 N GLY A 15 2.264 -4.496 1.807 1.00 0.00 N ATOM 194 CA GLY A 15 3.300 -4.761 2.788 1.00 0.00 C ATOM 195 C GLY A 15 2.840 -5.713 3.875 1.00 0.00 C ATOM 196 O GLY A 15 3.505 -6.709 4.158 1.00 0.00 O ATOM 0 H GLY A 15 2.002 -3.514 1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.172 -5.181 2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.615 -3.821 3.242 1.00 0.00 H new