USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 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 6 SER OG : rot -95:sc= 1.19 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 171:sc= 0 (180deg=-0.0551) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.565 5.969 -5.118 1.00 0.00 N ATOM 72 CA GLU A 5 -3.889 6.567 -5.214 1.00 0.00 C ATOM 73 C GLU A 5 -4.911 5.637 -4.553 1.00 0.00 C ATOM 74 O GLU A 5 -5.769 6.093 -3.801 1.00 0.00 O ATOM 75 CB GLU A 5 -4.192 6.841 -6.696 1.00 0.00 C ATOM 76 CG GLU A 5 -5.555 7.505 -6.947 1.00 0.00 C ATOM 77 CD GLU A 5 -6.726 6.526 -6.867 1.00 0.00 C ATOM 78 OE1 GLU A 5 -6.648 5.485 -7.555 1.00 0.00 O ATOM 79 OE2 GLU A 5 -7.681 6.835 -6.121 1.00 0.00 O ATOM 0 HA GLU A 5 -3.940 7.519 -4.685 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.408 7.480 -7.104 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.153 5.899 -7.244 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.704 8.300 -6.217 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.548 7.973 -7.931 1.00 0.00 H new ATOM 86 N SER A 6 -4.806 4.334 -4.835 1.00 0.00 N ATOM 87 CA SER A 6 -5.662 3.288 -4.296 1.00 0.00 C ATOM 88 C SER A 6 -4.914 1.955 -4.334 1.00 0.00 C ATOM 89 O SER A 6 -3.830 1.863 -4.911 1.00 0.00 O ATOM 90 CB SER A 6 -6.955 3.201 -5.116 1.00 0.00 C ATOM 91 OG SER A 6 -6.662 2.876 -6.460 1.00 0.00 O ATOM 0 H SER A 6 -4.094 3.972 -5.469 1.00 0.00 H new ATOM 0 HA SER A 6 -5.922 3.521 -3.263 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.615 2.447 -4.688 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.486 4.152 -5.072 1.00 0.00 H new ATOM 0 HG SER A 6 -6.606 3.698 -6.991 1.00 0.00 H new ATOM 97 N VAL A 7 -5.516 0.913 -3.748 1.00 0.00 N ATOM 98 CA VAL A 7 -5.006 -0.450 -3.822 1.00 0.00 C ATOM 99 C VAL A 7 -4.970 -0.938 -5.274 1.00 0.00 C ATOM 100 O VAL A 7 -4.016 -1.599 -5.676 1.00 0.00 O ATOM 101 CB VAL A 7 -5.805 -1.394 -2.903 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.672 -0.956 -1.439 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.292 -1.503 -3.272 1.00 0.00 C ATOM 0 H VAL A 7 -6.376 0.999 -3.207 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.979 -0.455 -3.457 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.371 -2.384 -3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.242 -1.633 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.622 -0.981 -1.146 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.057 0.058 -1.326 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.789 -2.184 -2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.756 -0.519 -3.208 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.388 -1.883 -4.289 1.00 0.00 H new ATOM 113 N ALA A 8 -5.992 -0.582 -6.065 1.00 0.00 N ATOM 114 CA ALA A 8 -6.062 -0.896 -7.484 1.00 0.00 C ATOM 115 C ALA A 8 -4.907 -0.236 -8.237 1.00 0.00 C ATOM 116 O ALA A 8 -4.236 -0.889 -9.036 1.00 0.00 O ATOM 117 CB ALA A 8 -7.414 -0.445 -8.043 1.00 0.00 C ATOM 0 H ALA A 8 -6.800 -0.061 -5.725 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.971 -1.974 -7.618 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.465 -0.681 -9.106 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.216 -0.963 -7.517 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.525 0.630 -7.904 1.00 0.00 H new ATOM 123 N ALA A 9 -4.667 1.055 -7.974 1.00 0.00 N ATOM 124 CA ALA A 9 -3.595 1.795 -8.619 1.00 0.00 C ATOM 125 C ALA A 9 -2.230 1.197 -8.276 1.00 0.00 C ATOM 126 O ALA A 9 -1.453 0.914 -9.184 1.00 0.00 O ATOM 127 CB ALA A 9 -3.661 3.273 -8.234 1.00 0.00 C ATOM 0 H ALA A 9 -5.212 1.606 -7.311 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.726 1.717 -9.698 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.852 3.813 -8.725 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.618 3.689 -8.549 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.560 3.372 -7.153 1.00 0.00 H new ATOM 133 N LEU A 10 -1.934 1.007 -6.982 1.00 0.00 N ATOM 134 CA LEU A 10 -0.616 0.558 -6.547 1.00 0.00 C ATOM 135 C LEU A 10 -0.300 -0.844 -7.070 1.00 0.00 C ATOM 136 O LEU A 10 0.807 -1.070 -7.557 1.00 0.00 O ATOM 137 CB LEU A 10 -0.420 0.740 -5.028 1.00 0.00 C ATOM 138 CG LEU A 10 -1.019 -0.339 -4.111 1.00 0.00 C ATOM 139 CD1 LEU A 10 -0.041 -1.495 -3.853 1.00 0.00 C ATOM 140 CD2 LEU A 10 -1.383 0.271 -2.751 1.00 0.00 C ATOM 0 H LEU A 10 -2.596 1.160 -6.221 1.00 0.00 H new ATOM 0 HA LEU A 10 0.135 1.205 -7.001 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.650 0.797 -4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.848 1.701 -4.744 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.900 -0.726 -4.622 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.511 -2.231 -3.200 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.223 -1.966 -4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.860 -1.110 -3.376 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.807 -0.500 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.487 0.681 -2.284 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.114 1.067 -2.893 1.00 0.00 H new ATOM 152 N ARG A 11 -1.262 -1.777 -7.000 1.00 0.00 N ATOM 153 CA ARG A 11 -1.033 -3.152 -7.425 1.00 0.00 C ATOM 154 C ARG A 11 -0.834 -3.225 -8.941 1.00 0.00 C ATOM 155 O ARG A 11 0.107 -3.865 -9.401 1.00 0.00 O ATOM 156 CB ARG A 11 -2.129 -4.093 -6.898 1.00 0.00 C ATOM 157 CG ARG A 11 -3.430 -4.054 -7.706 1.00 0.00 C ATOM 158 CD ARG A 11 -4.528 -4.877 -7.030 1.00 0.00 C ATOM 159 NE ARG A 11 -5.787 -4.793 -7.782 1.00 0.00 N ATOM 160 CZ ARG A 11 -6.056 -5.441 -8.928 1.00 0.00 C ATOM 161 NH1 ARG A 11 -5.168 -6.284 -9.473 1.00 0.00 N ATOM 162 NH2 ARG A 11 -7.232 -5.241 -9.536 1.00 0.00 N ATOM 0 H ARG A 11 -2.204 -1.597 -6.652 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.105 -3.508 -6.978 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.746 -5.114 -6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.349 -3.833 -5.863 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.762 -3.022 -7.816 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.249 -4.439 -8.710 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.213 -5.918 -6.955 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.683 -4.517 -6.013 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.519 -4.192 -7.402 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.269 -6.443 -9.017 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.391 -6.767 -10.344 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.914 -4.601 -9.129 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.446 -5.728 -10.406 1.00 0.00 H new ATOM 176 N ARG A 12 -1.692 -2.552 -9.719 1.00 0.00 N ATOM 177 CA ARG A 12 -1.603 -2.564 -11.172 1.00 0.00 C ATOM 178 C ARG A 12 -0.343 -1.855 -11.664 1.00 0.00 C ATOM 179 O ARG A 12 0.284 -2.328 -12.607 1.00 0.00 O ATOM 180 CB ARG A 12 -2.863 -1.961 -11.805 1.00 0.00 C ATOM 181 CG ARG A 12 -4.120 -2.831 -11.629 1.00 0.00 C ATOM 182 CD ARG A 12 -3.941 -4.298 -12.047 1.00 0.00 C ATOM 183 NE ARG A 12 -3.195 -4.432 -13.307 1.00 0.00 N ATOM 184 CZ ARG A 12 -2.663 -5.576 -13.767 1.00 0.00 C ATOM 185 NH1 ARG A 12 -2.939 -6.747 -13.178 1.00 0.00 N ATOM 186 NH2 ARG A 12 -1.842 -5.545 -14.825 1.00 0.00 N ATOM 0 H ARG A 12 -2.461 -1.989 -9.355 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.534 -3.605 -11.488 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.046 -0.980 -11.366 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.686 -1.805 -12.869 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.426 -2.799 -10.583 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.932 -2.396 -12.212 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.417 -4.837 -11.258 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.920 -4.765 -12.156 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.072 -3.593 -13.874 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.560 -6.777 -12.370 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.528 -7.608 -13.538 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.624 -4.656 -15.276 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.434 -6.410 -15.180 1.00 0.00 H new ATOM 200 N CYS A 13 0.037 -0.737 -11.037 1.00 0.00 N ATOM 201 CA CYS A 13 1.280 -0.038 -11.339 1.00 0.00 C ATOM 202 C CYS A 13 2.485 -0.951 -11.089 1.00 0.00 C ATOM 203 O CYS A 13 3.365 -1.049 -11.941 1.00 0.00 O ATOM 204 CB CYS A 13 1.343 1.248 -10.510 1.00 0.00 C ATOM 205 SG CYS A 13 2.875 2.211 -10.624 1.00 0.00 S ATOM 0 H CYS A 13 -0.515 -0.293 -10.303 1.00 0.00 H new ATOM 0 HA CYS A 13 1.309 0.235 -12.394 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.514 1.889 -10.811 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.181 0.988 -9.464 1.00 0.00 H new ATOM 0 HG CYS A 13 2.780 3.268 -9.873 1.00 0.00 H new ATOM 210 N MET A 14 2.510 -1.632 -9.936 1.00 0.00 N ATOM 211 CA MET A 14 3.551 -2.572 -9.560 1.00 0.00 C ATOM 212 C MET A 14 3.672 -3.714 -10.577 1.00 0.00 C ATOM 213 O MET A 14 4.777 -4.019 -11.022 1.00 0.00 O ATOM 214 CB MET A 14 3.250 -3.069 -8.139 1.00 0.00 C ATOM 215 CG MET A 14 4.200 -4.178 -7.697 1.00 0.00 C ATOM 216 SD MET A 14 4.279 -4.460 -5.906 1.00 0.00 S ATOM 217 CE MET A 14 2.524 -4.679 -5.515 1.00 0.00 C ATOM 0 H MET A 14 1.784 -1.535 -9.227 1.00 0.00 H new ATOM 0 HA MET A 14 4.524 -2.081 -9.564 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.322 -2.234 -7.442 1.00 0.00 H new ATOM 0 HB3 MET A 14 2.224 -3.434 -8.094 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.899 -5.107 -8.182 1.00 0.00 H new ATOM 0 HG3 MET A 14 5.202 -3.941 -8.056 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.420 -5.018 -4.484 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.002 -3.730 -5.639 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.092 -5.421 -6.186 1.00 0.00 H new