USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 75 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 1 LEU N :NH3+ -134:sc= 0.0445 (180deg=-0.318) USER MOD Single : A 6 THR OG1 : rot -9:sc= 0.248 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.705 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -0.785 6.338 3.189 1.00 0.00 N ATOM 2 CA LEU A 1 0.111 5.151 3.185 1.00 0.00 C ATOM 3 C LEU A 1 0.214 4.548 1.783 1.00 0.00 C ATOM 4 O LEU A 1 -0.052 5.226 0.791 1.00 0.00 O ATOM 5 CB LEU A 1 -0.438 4.130 4.186 1.00 0.00 C ATOM 6 CG LEU A 1 -0.538 4.632 5.631 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.982 4.603 6.110 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.347 3.801 6.549 1.00 0.00 C ATOM 0 H1 LEU A 1 -0.334 7.111 3.719 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.960 6.644 2.211 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.688 6.090 3.640 1.00 0.00 H new ATOM 0 HA LEU A 1 1.118 5.447 3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.428 3.816 3.856 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.199 3.246 4.167 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.188 5.664 5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.032 4.963 7.138 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.590 5.244 5.471 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.360 3.582 6.065 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.262 4.173 7.570 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.030 2.759 6.515 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.384 3.876 6.220 1.00 0.00 H new ATOM 22 N GLU A 2 0.618 3.281 1.699 1.00 0.00 N ATOM 23 CA GLU A 2 0.770 2.615 0.405 1.00 0.00 C ATOM 24 C GLU A 2 0.158 1.222 0.408 1.00 0.00 C ATOM 25 O GLU A 2 0.135 0.541 1.431 1.00 0.00 O ATOM 26 CB GLU A 2 2.257 2.491 0.032 1.00 0.00 C ATOM 27 CG GLU A 2 3.204 3.226 0.963 1.00 0.00 C ATOM 28 CD GLU A 2 3.172 4.729 0.766 1.00 0.00 C ATOM 29 OE1 GLU A 2 2.754 5.176 -0.322 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.564 5.458 1.702 1.00 0.00 O ATOM 0 H GLU A 2 0.845 2.698 2.505 1.00 0.00 H new ATOM 0 HA GLU A 2 0.246 3.230 -0.327 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.528 1.435 0.018 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.397 2.869 -0.981 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.944 2.994 1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.219 2.864 0.801 1.00 0.00 H new ATOM 37 N ASP A 3 -0.281 0.776 -0.764 1.00 0.00 N ATOM 38 CA ASP A 3 -0.815 -0.568 -0.900 1.00 0.00 C ATOM 39 C ASP A 3 0.364 -1.517 -0.914 1.00 0.00 C ATOM 40 O ASP A 3 0.307 -2.617 -0.367 1.00 0.00 O ATOM 41 CB ASP A 3 -1.644 -0.711 -2.178 1.00 0.00 C ATOM 42 CG ASP A 3 -0.875 -0.295 -3.417 1.00 0.00 C ATOM 43 OD1 ASP A 3 -0.148 0.719 -3.352 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.000 -0.983 -4.452 1.00 0.00 O ATOM 0 H ASP A 3 -0.277 1.323 -1.625 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.484 -0.794 -0.070 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.966 -1.747 -2.285 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.545 -0.104 -2.093 1.00 0.00 H new ATOM 49 N GLY A 4 1.466 -1.041 -1.488 1.00 0.00 N ATOM 50 CA GLY A 4 2.679 -1.817 -1.498 1.00 0.00 C ATOM 51 C GLY A 4 3.122 -2.066 -0.081 1.00 0.00 C ATOM 52 O GLY A 4 3.697 -3.106 0.238 1.00 0.00 O ATOM 0 H GLY A 4 1.533 -0.131 -1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.514 -2.764 -2.011 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.458 -1.288 -2.047 1.00 0.00 H new ATOM 56 N ARG A 5 2.806 -1.100 0.782 1.00 0.00 N ATOM 57 CA ARG A 5 3.121 -1.201 2.188 1.00 0.00 C ATOM 58 C ARG A 5 2.428 -2.438 2.743 1.00 0.00 C ATOM 59 O ARG A 5 2.977 -3.161 3.574 1.00 0.00 O ATOM 60 CB ARG A 5 2.701 0.089 2.918 1.00 0.00 C ATOM 61 CG ARG A 5 2.128 -0.110 4.315 1.00 0.00 C ATOM 62 CD ARG A 5 3.082 0.386 5.390 1.00 0.00 C ATOM 63 NE ARG A 5 3.179 1.844 5.409 1.00 0.00 N ATOM 64 CZ ARG A 5 4.172 2.536 4.851 1.00 0.00 C ATOM 65 NH1 ARG A 5 5.161 1.913 4.219 1.00 0.00 N ATOM 66 NH2 ARG A 5 4.175 3.861 4.922 1.00 0.00 N ATOM 0 H ARG A 5 2.329 -0.237 0.519 1.00 0.00 H new ATOM 0 HA ARG A 5 4.195 -1.309 2.341 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.568 0.745 2.989 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.959 0.606 2.309 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.179 0.420 4.398 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.918 -1.168 4.475 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.745 0.033 6.364 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.071 -0.040 5.221 1.00 0.00 H new ATOM 0 HE ARG A 5 2.439 2.365 5.879 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.165 0.895 4.157 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.916 2.453 3.796 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.418 4.348 5.403 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.934 4.393 4.496 1.00 0.00 H new ATOM 80 N THR A 6 1.226 -2.679 2.226 1.00 0.00 N ATOM 81 CA THR A 6 0.422 -3.832 2.599 1.00 0.00 C ATOM 82 C THR A 6 -0.835 -3.879 1.731 1.00 0.00 C ATOM 83 O THR A 6 -1.807 -3.177 1.996 1.00 0.00 O ATOM 84 CB THR A 6 0.047 -3.790 4.086 1.00 0.00 C ATOM 85 OG1 THR A 6 1.203 -3.805 4.902 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.821 -4.954 4.515 1.00 0.00 C ATOM 0 H THR A 6 0.783 -2.075 1.533 1.00 0.00 H new ATOM 0 HA THR A 6 1.010 -4.735 2.433 1.00 0.00 H new ATOM 0 HB THR A 6 -0.513 -2.864 4.211 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.992 -3.983 4.349 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.050 -4.865 5.577 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.748 -4.947 3.942 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.290 -5.889 4.336 1.00 0.00 H new ATOM 94 N LEU A 7 -0.783 -4.693 0.673 1.00 0.00 N ATOM 95 CA LEU A 7 -1.892 -4.833 -0.282 1.00 0.00 C ATOM 96 C LEU A 7 -3.255 -4.521 0.333 1.00 0.00 C ATOM 97 O LEU A 7 -3.622 -5.070 1.372 1.00 0.00 O ATOM 98 CB LEU A 7 -1.917 -6.243 -0.866 1.00 0.00 C ATOM 99 CG LEU A 7 -0.674 -6.636 -1.669 1.00 0.00 C ATOM 100 CD1 LEU A 7 0.311 -7.393 -0.793 1.00 0.00 C ATOM 101 CD2 LEU A 7 -1.064 -7.473 -2.879 1.00 0.00 C ATOM 0 H LEU A 7 0.026 -5.274 0.452 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.711 -4.100 -1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.044 -6.955 -0.050 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.791 -6.337 -1.510 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.190 -5.725 -2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.188 -7.664 -1.381 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.615 -6.762 0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.163 -8.297 -0.410 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.168 -7.743 -3.438 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.572 -8.379 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.732 -6.897 -3.520 1.00 0.00 H new ATOM 113 N SER A 8 -3.998 -3.640 -0.338 1.00 0.00 N ATOM 114 CA SER A 8 -5.333 -3.237 0.106 1.00 0.00 C ATOM 115 C SER A 8 -5.405 -3.099 1.623 1.00 0.00 C ATOM 116 O SER A 8 -6.431 -3.396 2.236 1.00 0.00 O ATOM 117 CB SER A 8 -6.374 -4.248 -0.369 1.00 0.00 C ATOM 118 OG SER A 8 -6.243 -4.502 -1.758 1.00 0.00 O ATOM 0 H SER A 8 -3.694 -3.188 -1.200 1.00 0.00 H new ATOM 0 HA SER A 8 -5.544 -2.261 -0.332 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.261 -5.179 0.186 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.375 -3.871 -0.158 1.00 0.00 H new ATOM 0 HG SER A 8 -6.920 -5.154 -2.037 1.00 0.00 H new ATOM 124 N ASP A 9 -4.305 -2.665 2.222 1.00 0.00 N ATOM 125 CA ASP A 9 -4.239 -2.507 3.668 1.00 0.00 C ATOM 126 C ASP A 9 -3.425 -1.287 4.064 1.00 0.00 C ATOM 127 O ASP A 9 -3.939 -0.352 4.676 1.00 0.00 O ATOM 128 CB ASP A 9 -3.606 -3.744 4.277 1.00 0.00 C ATOM 129 CG ASP A 9 -4.564 -4.520 5.160 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.387 -5.286 4.614 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.492 -4.362 6.397 1.00 0.00 O ATOM 0 H ASP A 9 -3.447 -2.416 1.730 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.255 -2.372 4.039 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.248 -4.394 3.479 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.736 -3.450 4.864 1.00 0.00 H new ATOM 136 N TYR A 10 -2.146 -1.313 3.697 1.00 0.00 N ATOM 137 CA TYR A 10 -1.233 -0.221 3.990 1.00 0.00 C ATOM 138 C TYR A 10 -0.830 -0.241 5.462 1.00 0.00 C ATOM 139 O TYR A 10 -0.478 0.833 5.993 1.00 0.00 O ATOM 140 CB TYR A 10 -1.868 1.129 3.646 1.00 0.00 C ATOM 141 CG TYR A 10 -2.402 1.242 2.228 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.952 0.150 1.557 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.363 2.461 1.563 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.439 0.276 0.273 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.850 2.591 0.279 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.388 1.498 -0.363 1.00 0.00 C ATOM 147 OH TYR A 10 -3.875 1.625 -1.642 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.869 -1.331 6.070 1.00 0.00 O ATOM 0 H TYR A 10 -1.719 -2.089 3.191 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.343 -0.355 3.375 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.685 1.318 4.342 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.127 1.913 3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.997 -0.809 2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.944 3.323 2.061 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.859 -0.581 -0.233 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.809 3.547 -0.221 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.764 2.551 -1.944 1.00 0.00 H new TER 158 TYR A 10