USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.482 -0.014 -0.013 1.00 12.22 N ATOM 2 CA GLY A 1 2.242 -0.014 -1.249 1.00 30.40 C ATOM 3 C GLY A 1 1.930 -1.215 -2.121 1.00 1.52 C ATOM 4 O GLY A 1 1.903 -2.349 -1.642 1.00 44.54 O ATOM 0 H1 GLY A 1 1.731 0.826 0.547 1.00 12.22 H new ATOM 0 H2 GLY A 1 0.465 0.004 -0.231 1.00 12.22 H new ATOM 0 H3 GLY A 1 1.705 -0.872 0.531 1.00 12.22 H new ATOM 0 HA2 GLY A 1 2.028 0.899 -1.804 1.00 30.40 H new ATOM 0 HA3 GLY A 1 3.307 -0.004 -1.017 1.00 30.40 H new ATOM 8 N VAL A 2 1.692 -0.966 -3.405 1.00 14.54 N ATOM 9 CA VAL A 2 1.379 -2.035 -4.346 1.00 2.45 C ATOM 10 C VAL A 2 2.061 -1.801 -5.689 1.00 22.11 C ATOM 11 O VAL A 2 1.914 -0.740 -6.296 1.00 43.01 O ATOM 12 CB VAL A 2 -0.140 -2.160 -4.568 1.00 63.12 C ATOM 13 CG1 VAL A 2 -0.716 -0.846 -5.074 1.00 63.54 C ATOM 14 CG2 VAL A 2 -0.444 -3.293 -5.536 1.00 61.44 C ATOM 0 H VAL A 2 1.710 -0.033 -3.817 1.00 14.54 H new ATOM 0 HA VAL A 2 1.752 -2.961 -3.909 1.00 2.45 H new ATOM 0 HB VAL A 2 -0.612 -2.391 -3.613 1.00 63.12 H new ATOM 0 HG11 VAL A 2 -1.790 -0.954 -5.225 1.00 63.54 H new ATOM 0 HG12 VAL A 2 -0.530 -0.061 -4.341 1.00 63.54 H new ATOM 0 HG13 VAL A 2 -0.242 -0.581 -6.019 1.00 63.54 H new ATOM 0 HG21 VAL A 2 -1.522 -3.368 -5.682 1.00 61.44 H new ATOM 0 HG22 VAL A 2 0.039 -3.094 -6.493 1.00 61.44 H new ATOM 0 HG23 VAL A 2 -0.067 -4.231 -5.128 1.00 61.44 H new ATOM 24 N CYS A 3 2.808 -2.800 -6.149 1.00 13.44 N ATOM 25 CA CYS A 3 3.513 -2.705 -7.421 1.00 4.43 C ATOM 26 C CYS A 3 2.875 -3.615 -8.466 1.00 41.42 C ATOM 27 O CYS A 3 3.049 -4.833 -8.434 1.00 61.31 O ATOM 28 CB CYS A 3 4.987 -3.073 -7.239 1.00 61.41 C ATOM 29 SG CYS A 3 5.965 -1.815 -6.357 1.00 43.34 S ATOM 0 H CYS A 3 2.940 -3.685 -5.659 1.00 13.44 H new ATOM 0 HA CYS A 3 3.443 -1.675 -7.771 1.00 4.43 H new ATOM 0 HB2 CYS A 3 5.050 -4.015 -6.694 1.00 61.41 H new ATOM 0 HB3 CYS A 3 5.432 -3.242 -8.220 1.00 61.41 H new ATOM 0 HG CYS A 3 7.196 -2.218 -6.251 1.00 43.34 H new ATOM 34 N CYS A 4 2.135 -3.014 -9.393 1.00 25.34 N ATOM 35 CA CYS A 4 1.470 -3.769 -10.448 1.00 45.31 C ATOM 36 C CYS A 4 2.376 -3.912 -11.668 1.00 24.03 C ATOM 37 O CYS A 4 2.650 -2.939 -12.369 1.00 54.02 O ATOM 38 CB CYS A 4 0.163 -3.082 -10.848 1.00 60.22 C ATOM 39 SG CYS A 4 -1.151 -3.196 -9.592 1.00 12.01 S ATOM 0 H CYS A 4 1.981 -2.007 -9.434 1.00 25.34 H new ATOM 0 HA CYS A 4 1.247 -4.764 -10.064 1.00 45.31 H new ATOM 0 HB2 CYS A 4 0.365 -2.031 -11.052 1.00 60.22 H new ATOM 0 HB3 CYS A 4 -0.198 -3.524 -11.777 1.00 60.22 H new ATOM 44 N GLY A 5 2.839 -5.134 -11.914 1.00 63.00 N ATOM 45 CA GLY A 5 3.709 -5.383 -13.049 1.00 21.03 C ATOM 46 C GLY A 5 3.589 -6.801 -13.571 1.00 2.01 C ATOM 47 O GLY A 5 3.270 -7.722 -12.819 1.00 60.33 O ATOM 0 H GLY A 5 2.627 -5.956 -11.348 1.00 63.00 H new ATOM 0 HA2 GLY A 5 3.467 -4.683 -13.849 1.00 21.03 H new ATOM 0 HA3 GLY A 5 4.742 -5.192 -12.760 1.00 21.03 H new ATOM 51 N VAL A 6 3.844 -6.978 -14.863 1.00 42.55 N ATOM 52 CA VAL A 6 3.763 -8.293 -15.486 1.00 73.40 C ATOM 53 C VAL A 6 2.350 -8.859 -15.392 1.00 22.42 C ATOM 54 O VAL A 6 2.161 -10.073 -15.317 1.00 75.33 O ATOM 55 CB VAL A 6 4.745 -9.284 -14.835 1.00 25.44 C ATOM 56 CG1 VAL A 6 4.920 -10.516 -15.710 1.00 23.35 C ATOM 57 CG2 VAL A 6 6.085 -8.612 -14.573 1.00 14.30 C ATOM 0 H VAL A 6 4.109 -6.226 -15.499 1.00 42.55 H new ATOM 0 HA VAL A 6 4.031 -8.164 -16.535 1.00 73.40 H new ATOM 0 HB VAL A 6 4.331 -9.603 -13.879 1.00 25.44 H new ATOM 0 HG11 VAL A 6 5.618 -11.205 -15.233 1.00 23.35 H new ATOM 0 HG12 VAL A 6 3.957 -11.009 -15.842 1.00 23.35 H new ATOM 0 HG13 VAL A 6 5.311 -10.219 -16.683 1.00 23.35 H new ATOM 0 HG21 VAL A 6 6.767 -9.327 -14.113 1.00 14.30 H new ATOM 0 HG22 VAL A 6 6.507 -8.263 -15.515 1.00 14.30 H new ATOM 0 HG23 VAL A 6 5.942 -7.764 -13.903 1.00 14.30 H new ATOM 67 N SER A 7 1.361 -7.971 -15.396 1.00 62.32 N ATOM 68 CA SER A 7 -0.035 -8.382 -15.308 1.00 12.12 C ATOM 69 C SER A 7 -0.350 -8.942 -13.924 1.00 72.33 C ATOM 70 O SER A 7 -1.250 -9.767 -13.766 1.00 73.31 O ATOM 71 CB SER A 7 -0.350 -9.429 -16.378 1.00 43.43 C ATOM 72 OG SER A 7 0.119 -9.014 -17.650 1.00 31.41 O ATOM 0 H SER A 7 1.501 -6.963 -15.459 1.00 62.32 H new ATOM 0 HA SER A 7 -0.658 -7.503 -15.476 1.00 12.12 H new ATOM 0 HB2 SER A 7 0.111 -10.379 -16.109 1.00 43.43 H new ATOM 0 HB3 SER A 7 -1.426 -9.598 -16.421 1.00 43.43 H new ATOM 0 HG SER A 7 -0.093 -9.700 -18.317 1.00 31.41 H new ATOM 78 N PHE A 8 0.398 -8.488 -12.924 1.00 62.14 N ATOM 79 CA PHE A 8 0.201 -8.944 -11.553 1.00 53.04 C ATOM 80 C PHE A 8 0.814 -7.961 -10.560 1.00 34.31 C ATOM 81 O PHE A 8 1.922 -7.465 -10.763 1.00 62.32 O ATOM 82 CB PHE A 8 0.816 -10.332 -11.361 1.00 43.52 C ATOM 83 CG PHE A 8 2.247 -10.295 -10.906 1.00 0.34 C ATOM 84 CD1 PHE A 8 2.557 -10.119 -9.567 1.00 22.34 C ATOM 85 CD2 PHE A 8 3.282 -10.436 -11.816 1.00 73.01 C ATOM 86 CE1 PHE A 8 3.873 -10.084 -9.145 1.00 71.20 C ATOM 87 CE2 PHE A 8 4.600 -10.402 -11.400 1.00 75.23 C ATOM 88 CZ PHE A 8 4.895 -10.227 -10.063 1.00 23.13 C ATOM 0 H PHE A 8 1.146 -7.804 -13.037 1.00 62.14 H new ATOM 0 HA PHE A 8 -0.871 -9.001 -11.366 1.00 53.04 H new ATOM 0 HB2 PHE A 8 0.225 -10.885 -10.631 1.00 43.52 H new ATOM 0 HB3 PHE A 8 0.756 -10.881 -12.301 1.00 43.52 H new ATOM 0 HD1 PHE A 8 1.762 -10.008 -8.845 1.00 22.34 H new ATOM 0 HD2 PHE A 8 3.057 -10.574 -12.863 1.00 73.01 H new ATOM 0 HE1 PHE A 8 4.102 -9.945 -8.099 1.00 71.20 H new ATOM 0 HE2 PHE A 8 5.397 -10.512 -12.120 1.00 75.23 H new ATOM 0 HZ PHE A 8 5.924 -10.202 -9.735 1.00 23.13 H new ATOM 98 N CYS A 9 0.084 -7.684 -9.485 1.00 13.23 N ATOM 99 CA CYS A 9 0.553 -6.760 -8.459 1.00 32.10 C ATOM 100 C CYS A 9 1.073 -7.518 -7.241 1.00 33.21 C ATOM 101 O CYS A 9 0.596 -8.609 -6.925 1.00 52.41 O ATOM 102 CB CYS A 9 -0.574 -5.814 -8.041 1.00 54.44 C ATOM 103 SG CYS A 9 -1.561 -5.173 -9.432 1.00 71.24 S ATOM 0 H CYS A 9 -0.835 -8.086 -9.302 1.00 13.23 H new ATOM 0 HA CYS A 9 1.372 -6.176 -8.879 1.00 32.10 H new ATOM 0 HB2 CYS A 9 -1.236 -6.337 -7.351 1.00 54.44 H new ATOM 0 HB3 CYS A 9 -0.145 -4.973 -7.496 1.00 54.44 H new ATOM 108 N TYR A 10 2.052 -6.933 -6.561 1.00 64.20 N ATOM 109 CA TYR A 10 2.639 -7.554 -5.379 1.00 51.31 C ATOM 110 C TYR A 10 2.864 -6.523 -4.277 1.00 52.43 C ATOM 111 O TYR A 10 3.068 -5.336 -4.534 1.00 55.23 O ATOM 112 CB TYR A 10 3.963 -8.231 -5.737 1.00 33.33 C ATOM 113 CG TYR A 10 4.912 -7.339 -6.504 1.00 51.20 C ATOM 114 CD1 TYR A 10 4.760 -7.143 -7.871 1.00 54.52 C ATOM 115 CD2 TYR A 10 5.961 -6.693 -5.862 1.00 43.25 C ATOM 116 CE1 TYR A 10 5.625 -6.329 -8.577 1.00 13.43 C ATOM 117 CE2 TYR A 10 6.830 -5.876 -6.560 1.00 2.14 C ATOM 118 CZ TYR A 10 6.658 -5.697 -7.916 1.00 60.24 C ATOM 119 OH TYR A 10 7.522 -4.885 -8.615 1.00 24.44 O ATOM 0 H TYR A 10 2.456 -6.030 -6.808 1.00 64.20 H new ATOM 0 HA TYR A 10 1.942 -8.307 -5.011 1.00 51.31 H new ATOM 0 HB2 TYR A 10 4.451 -8.563 -4.821 1.00 33.33 H new ATOM 0 HB3 TYR A 10 3.757 -9.122 -6.329 1.00 33.33 H new ATOM 0 HD1 TYR A 10 3.952 -7.635 -8.391 1.00 54.52 H new ATOM 0 HD2 TYR A 10 6.100 -6.832 -4.800 1.00 43.25 H new ATOM 0 HE1 TYR A 10 5.493 -6.188 -9.640 1.00 13.43 H new ATOM 0 HE2 TYR A 10 7.640 -5.380 -6.046 1.00 2.14 H new ATOM 0 HH TYR A 10 8.192 -4.516 -8.002 1.00 24.44 H new