USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N GLY A 2 1.674 -0.261 5.144 1.00 0.00 N ATOM 9 CA GLY A 2 1.615 -0.332 3.694 1.00 0.00 C ATOM 10 C GLY A 2 2.035 -1.717 3.195 1.00 0.00 C ATOM 11 O GLY A 2 3.221 -1.974 2.990 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.602 -0.112 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.267 0.427 3.262 1.00 0.00 H new ATOM 15 N SER A 3 1.040 -2.572 3.016 1.00 0.00 N ATOM 16 CA SER A 3 1.291 -3.924 2.546 1.00 0.00 C ATOM 17 C SER A 3 1.873 -3.886 1.132 1.00 0.00 C ATOM 18 O SER A 3 2.864 -4.558 0.846 1.00 0.00 O ATOM 19 CB SER A 3 0.011 -4.763 2.570 1.00 0.00 C ATOM 20 OG SER A 3 -0.446 -5.001 3.899 1.00 0.00 O ATOM 0 H SER A 3 0.058 -2.355 3.188 1.00 0.00 H new ATOM 0 HA SER A 3 2.012 -4.391 3.217 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.768 -4.252 2.005 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.193 -5.716 2.073 1.00 0.00 H new ATOM 0 HG SER A 3 -1.265 -5.538 3.872 1.00 0.00 H new ATOM 26 N LEU A 4 1.233 -3.094 0.283 1.00 0.00 N ATOM 27 CA LEU A 4 1.675 -2.961 -1.094 1.00 0.00 C ATOM 28 C LEU A 4 2.999 -2.195 -1.128 1.00 0.00 C ATOM 29 O LEU A 4 3.996 -2.692 -1.650 1.00 0.00 O ATOM 30 CB LEU A 4 0.576 -2.328 -1.950 1.00 0.00 C ATOM 31 CG LEU A 4 -0.664 -3.191 -2.194 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.931 -2.333 -2.222 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.510 -4.027 -3.465 1.00 0.00 C ATOM 0 H LEU A 4 0.412 -2.538 0.523 1.00 0.00 H new ATOM 0 HA LEU A 4 1.862 -3.942 -1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.260 -1.400 -1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.004 -2.060 -2.916 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.764 -3.888 -1.362 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.798 -2.970 -2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.044 -1.820 -1.267 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.854 -1.597 -3.022 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.405 -4.631 -3.614 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.371 -3.366 -4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.356 -4.681 -3.367 1.00 0.00 H new ATOM 45 N TYR A 5 2.967 -0.995 -0.566 1.00 0.00 N ATOM 46 CA TYR A 5 4.151 -0.155 -0.525 1.00 0.00 C ATOM 47 C TYR A 5 4.163 0.718 0.731 1.00 0.00 C ATOM 48 O TYR A 5 5.027 0.561 1.592 1.00 0.00 O ATOM 49 CB TYR A 5 4.070 0.748 -1.757 1.00 0.00 C ATOM 50 CG TYR A 5 2.907 0.418 -2.696 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.606 0.531 -2.248 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.159 0.008 -3.989 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.512 0.221 -3.131 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.064 -0.303 -4.871 1.00 0.00 C ATOM 55 CZ TYR A 5 0.794 -0.180 -4.398 1.00 0.00 C ATOM 56 OH TYR A 5 -0.239 -0.473 -5.232 1.00 0.00 O ATOM 0 H TYR A 5 2.138 -0.585 -0.135 1.00 0.00 H new ATOM 0 HA TYR A 5 5.053 -0.766 -0.512 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.977 1.784 -1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.005 0.672 -2.313 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.409 0.852 -1.236 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.177 -0.080 -4.339 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.510 0.305 -2.794 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.247 -0.627 -5.885 1.00 0.00 H new ATOM 0 HH TYR A 5 0.113 -0.745 -6.105 1.00 0.00 H new ATOM 66 N SER A 6 3.190 1.616 0.797 1.00 0.00 N ATOM 67 CA SER A 6 3.077 2.514 1.936 1.00 0.00 C ATOM 68 C SER A 6 1.607 2.697 2.313 1.00 0.00 C ATOM 69 O SER A 6 1.273 2.797 3.492 1.00 0.00 O ATOM 70 CB SER A 6 3.721 3.868 1.634 1.00 0.00 C ATOM 71 OG SER A 6 3.882 4.656 2.811 1.00 0.00 O ATOM 0 H SER A 6 2.474 1.741 0.082 1.00 0.00 H new ATOM 0 HA SER A 6 3.608 2.069 2.778 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.693 3.711 1.167 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.106 4.410 0.916 1.00 0.00 H new ATOM 0 HG SER A 6 4.298 5.512 2.577 1.00 0.00 H new ATOM 77 N PHE A 7 0.766 2.735 1.289 1.00 0.00 N ATOM 78 CA PHE A 7 -0.661 2.904 1.499 1.00 0.00 C ATOM 79 C PHE A 7 -1.280 1.645 2.110 1.00 0.00 C ATOM 80 O PHE A 7 -2.056 1.729 3.061 1.00 0.00 O ATOM 81 CB PHE A 7 -1.289 3.152 0.126 1.00 0.00 C ATOM 82 CG PHE A 7 -0.339 3.796 -0.886 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.339 4.928 -0.556 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.173 3.237 -2.114 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.221 5.526 -1.495 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.709 3.835 -3.053 1.00 0.00 C ATOM 87 CZ PHE A 7 1.387 4.967 -2.723 1.00 0.00 C ATOM 0 H PHE A 7 1.046 2.652 0.312 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.840 3.733 2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.643 2.203 -0.277 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.162 3.793 0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.207 5.372 0.420 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.712 2.338 -2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.760 6.425 -1.233 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.841 3.391 -4.029 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.058 5.422 -3.437 1.00 0.00 H new ATOM 97 N GLY A 8 -0.911 0.507 1.539 1.00 0.00 N ATOM 98 CA GLY A 8 -1.420 -0.768 2.015 1.00 0.00 C ATOM 99 C GLY A 8 -2.860 -0.992 1.549 1.00 0.00 C ATOM 100 O GLY A 8 -3.731 -1.322 2.352 1.00 0.00 O ATOM 0 H GLY A 8 -0.266 0.442 0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.786 -1.576 1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.378 -0.797 3.104 1.00 0.00 H new ATOM 104 N LEU A 9 -3.066 -0.803 0.254 1.00 0.00 N ATOM 105 CA LEU A 9 -4.385 -0.981 -0.327 1.00 0.00 C ATOM 106 C LEU A 9 -4.724 -2.472 -0.366 1.00 0.00 C ATOM 107 O LEU A 9 -4.662 -3.100 -1.423 1.00 0.00 O ATOM 108 CB LEU A 9 -4.465 -0.297 -1.693 1.00 0.00 C ATOM 109 CG LEU A 9 -4.378 1.231 -1.685 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.713 1.791 -0.301 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.010 1.705 -2.178 1.00 0.00 C ATOM 0 H LEU A 9 -2.341 -0.528 -0.409 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.142 -0.498 0.291 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.660 -0.684 -2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.403 -0.585 -2.167 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.123 1.619 -2.380 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.644 2.879 -0.322 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.726 1.497 -0.025 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.008 1.397 0.431 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.975 2.794 -2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.231 1.308 -1.527 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.848 1.351 -3.196 1.00 0.00 H new