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 1.414 0.098 -0.185 1.00 70.34 N ATOM 2 CA GLY A 1 2.336 -0.007 -1.301 1.00 5.12 C ATOM 3 C GLY A 1 2.052 -1.210 -2.178 1.00 13.01 C ATOM 4 O GLY A 1 2.190 -2.353 -1.741 1.00 14.41 O ATOM 0 H1 GLY A 1 1.651 0.936 0.383 1.00 70.34 H new ATOM 0 H2 GLY A 1 0.442 0.187 -0.545 1.00 70.34 H new ATOM 0 H3 GLY A 1 1.487 -0.754 0.407 1.00 70.34 H new ATOM 0 HA2 GLY A 1 2.277 0.900 -1.903 1.00 5.12 H new ATOM 0 HA3 GLY A 1 3.356 -0.071 -0.921 1.00 5.12 H new ATOM 8 N VAL A 2 1.651 -0.954 -3.419 1.00 45.14 N ATOM 9 CA VAL A 2 1.346 -2.025 -4.360 1.00 53.12 C ATOM 10 C VAL A 2 2.035 -1.793 -5.700 1.00 2.00 C ATOM 11 O VAL A 2 1.892 -0.733 -6.309 1.00 54.44 O ATOM 12 CB VAL A 2 -0.172 -2.152 -4.592 1.00 22.54 C ATOM 13 CG1 VAL A 2 -0.746 -0.841 -5.107 1.00 64.51 C ATOM 14 CG2 VAL A 2 -0.469 -3.290 -5.557 1.00 33.25 C ATOM 0 H VAL A 2 1.530 -0.014 -3.796 1.00 45.14 H new ATOM 0 HA VAL A 2 1.718 -2.949 -3.919 1.00 53.12 H new ATOM 0 HB VAL A 2 -0.650 -2.379 -3.639 1.00 22.54 H new ATOM 0 HG11 VAL A 2 -1.819 -0.951 -5.265 1.00 64.51 H new ATOM 0 HG12 VAL A 2 -0.565 -0.053 -4.376 1.00 64.51 H new ATOM 0 HG13 VAL A 2 -0.266 -0.579 -6.050 1.00 64.51 H new ATOM 0 HG21 VAL A 2 -1.546 -3.366 -5.710 1.00 33.25 H new ATOM 0 HG22 VAL A 2 0.020 -3.095 -6.511 1.00 33.25 H new ATOM 0 HG23 VAL A 2 -0.095 -4.226 -5.142 1.00 33.25 H new ATOM 24 N CYS A 3 2.784 -2.792 -6.154 1.00 45.13 N ATOM 25 CA CYS A 3 3.497 -2.698 -7.422 1.00 64.45 C ATOM 26 C CYS A 3 2.867 -3.612 -8.470 1.00 12.23 C ATOM 27 O CYS A 3 3.043 -4.830 -8.434 1.00 51.01 O ATOM 28 CB CYS A 3 4.971 -3.064 -7.232 1.00 33.15 C ATOM 29 SG CYS A 3 5.942 -1.802 -6.347 1.00 53.44 S ATOM 0 H CYS A 3 2.913 -3.676 -5.662 1.00 45.13 H new ATOM 0 HA CYS A 3 3.427 -1.668 -7.773 1.00 64.45 H new ATOM 0 HB2 CYS A 3 5.033 -4.005 -6.685 1.00 33.15 H new ATOM 0 HB3 CYS A 3 5.421 -3.234 -8.210 1.00 33.15 H new ATOM 0 HG CYS A 3 7.173 -2.203 -6.234 1.00 53.44 H new ATOM 34 N CYS A 4 2.131 -3.015 -9.402 1.00 3.25 N ATOM 35 CA CYS A 4 1.474 -3.773 -10.459 1.00 53.42 C ATOM 36 C CYS A 4 2.387 -3.917 -11.673 1.00 51.13 C ATOM 37 O CYS A 4 2.662 -2.945 -12.375 1.00 42.23 O ATOM 38 CB CYS A 4 0.167 -3.089 -10.868 1.00 63.43 C ATOM 39 SG CYS A 4 -1.154 -3.203 -9.619 1.00 41.12 S ATOM 0 H CYS A 4 1.975 -2.008 -9.446 1.00 3.25 H new ATOM 0 HA CYS A 4 1.251 -4.768 -10.074 1.00 53.42 H new ATOM 0 HB2 CYS A 4 0.368 -2.038 -11.073 1.00 63.43 H new ATOM 0 HB3 CYS A 4 -0.188 -3.533 -11.798 1.00 63.43 H new ATOM 44 N GLY A 5 2.853 -5.138 -11.914 1.00 65.53 N ATOM 45 CA GLY A 5 3.730 -5.388 -13.043 1.00 63.34 C ATOM 46 C GLY A 5 3.616 -6.808 -13.563 1.00 41.42 C ATOM 47 O GLY A 5 3.294 -7.728 -12.811 1.00 43.14 O ATOM 0 H GLY A 5 2.639 -5.959 -11.348 1.00 65.53 H new ATOM 0 HA2 GLY A 5 3.492 -4.690 -13.846 1.00 63.34 H new ATOM 0 HA3 GLY A 5 4.761 -5.194 -12.748 1.00 63.34 H new ATOM 51 N VAL A 6 3.879 -6.986 -14.854 1.00 33.51 N ATOM 52 CA VAL A 6 3.803 -8.304 -15.474 1.00 42.11 C ATOM 53 C VAL A 6 2.391 -8.872 -15.387 1.00 23.22 C ATOM 54 O VAL A 6 2.203 -10.086 -15.311 1.00 24.42 O ATOM 55 CB VAL A 6 4.784 -9.292 -14.815 1.00 1.42 C ATOM 56 CG1 VAL A 6 4.966 -10.525 -15.686 1.00 64.01 C ATOM 57 CG2 VAL A 6 6.120 -8.616 -14.547 1.00 4.22 C ATOM 0 H VAL A 6 4.146 -6.235 -15.490 1.00 33.51 H new ATOM 0 HA VAL A 6 4.076 -8.177 -16.522 1.00 42.11 H new ATOM 0 HB VAL A 6 4.366 -9.610 -13.860 1.00 1.42 H new ATOM 0 HG11 VAL A 6 5.662 -11.211 -15.204 1.00 64.01 H new ATOM 0 HG12 VAL A 6 4.004 -11.020 -15.822 1.00 64.01 H new ATOM 0 HG13 VAL A 6 5.362 -10.229 -16.657 1.00 64.01 H new ATOM 0 HG21 VAL A 6 6.801 -9.328 -14.081 1.00 4.22 H new ATOM 0 HG22 VAL A 6 6.547 -8.268 -15.488 1.00 4.22 H new ATOM 0 HG23 VAL A 6 5.971 -7.767 -13.880 1.00 4.22 H new ATOM 67 N SER A 7 1.401 -7.986 -15.399 1.00 33.02 N ATOM 68 CA SER A 7 0.005 -8.399 -15.318 1.00 14.03 C ATOM 69 C SER A 7 -0.317 -8.957 -13.935 1.00 14.02 C ATOM 70 O SER A 7 -1.217 -9.783 -13.780 1.00 30.20 O ATOM 71 CB SER A 7 -0.302 -9.449 -16.388 1.00 2.33 C ATOM 72 OG SER A 7 0.174 -9.036 -17.657 1.00 75.54 O ATOM 0 H SER A 7 1.539 -6.978 -15.464 1.00 33.02 H new ATOM 0 HA SER A 7 -0.618 -7.522 -15.491 1.00 14.03 H new ATOM 0 HB2 SER A 7 0.159 -10.398 -16.114 1.00 2.33 H new ATOM 0 HB3 SER A 7 -1.377 -9.620 -16.437 1.00 2.33 H new ATOM 0 HG SER A 7 -0.032 -9.724 -18.324 1.00 75.54 H new ATOM 78 N PHE A 8 0.424 -8.499 -12.932 1.00 24.34 N ATOM 79 CA PHE A 8 0.220 -8.952 -11.561 1.00 32.52 C ATOM 80 C PHE A 8 0.825 -7.966 -10.566 1.00 21.41 C ATOM 81 O PHE A 8 1.934 -7.469 -10.764 1.00 52.40 O ATOM 82 CB PHE A 8 0.837 -10.338 -11.362 1.00 33.51 C ATOM 83 CG PHE A 8 2.265 -10.298 -10.898 1.00 72.02 C ATOM 84 CD1 PHE A 8 2.567 -10.119 -9.558 1.00 30.21 C ATOM 85 CD2 PHE A 8 3.305 -10.439 -11.803 1.00 30.45 C ATOM 86 CE1 PHE A 8 3.880 -10.081 -9.129 1.00 2.22 C ATOM 87 CE2 PHE A 8 4.620 -10.402 -11.379 1.00 63.32 C ATOM 88 CZ PHE A 8 4.908 -10.224 -10.040 1.00 41.23 C ATOM 0 H PHE A 8 1.172 -7.814 -13.043 1.00 24.34 H new ATOM 0 HA PHE A 8 -0.853 -9.010 -11.380 1.00 32.52 H new ATOM 0 HB2 PHE A 8 0.242 -10.890 -10.634 1.00 33.51 H new ATOM 0 HB3 PHE A 8 0.784 -10.889 -12.301 1.00 33.51 H new ATOM 0 HD1 PHE A 8 1.767 -10.008 -8.841 1.00 30.21 H new ATOM 0 HD2 PHE A 8 3.086 -10.579 -12.851 1.00 30.45 H new ATOM 0 HE1 PHE A 8 4.102 -9.940 -8.082 1.00 2.22 H new ATOM 0 HE2 PHE A 8 5.422 -10.512 -12.094 1.00 63.32 H new ATOM 0 HZ PHE A 8 5.935 -10.197 -9.706 1.00 41.23 H new ATOM 98 N CYS A 9 0.089 -7.688 -9.495 1.00 73.34 N ATOM 99 CA CYS A 9 0.550 -6.762 -8.469 1.00 2.50 C ATOM 100 C CYS A 9 1.064 -7.516 -7.246 1.00 63.03 C ATOM 101 O CYS A 9 0.587 -8.606 -6.931 1.00 25.43 O ATOM 102 CB CYS A 9 -0.581 -5.816 -8.060 1.00 31.10 C ATOM 103 SG CYS A 9 -1.561 -5.180 -9.458 1.00 61.50 S ATOM 0 H CYS A 9 -0.830 -8.092 -9.316 1.00 73.34 H new ATOM 0 HA CYS A 9 1.371 -6.178 -8.885 1.00 2.50 H new ATOM 0 HB2 CYS A 9 -1.246 -6.338 -7.372 1.00 31.10 H new ATOM 0 HB3 CYS A 9 -0.156 -4.973 -7.515 1.00 31.10 H new ATOM 108 N TYR A 10 2.039 -6.928 -6.562 1.00 43.12 N ATOM 109 CA TYR A 10 2.620 -7.545 -5.376 1.00 0.35 C ATOM 110 C TYR A 10 2.837 -6.511 -4.275 1.00 14.23 C ATOM 111 O TYR A 10 3.040 -5.324 -4.533 1.00 35.30 O ATOM 112 CB TYR A 10 3.947 -8.221 -5.724 1.00 42.40 C ATOM 113 CG TYR A 10 4.899 -7.328 -6.488 1.00 1.01 C ATOM 114 CD1 TYR A 10 4.754 -7.135 -7.856 1.00 42.13 C ATOM 115 CD2 TYR A 10 5.944 -6.679 -5.842 1.00 14.42 C ATOM 116 CE1 TYR A 10 5.622 -6.321 -8.559 1.00 13.14 C ATOM 117 CE2 TYR A 10 6.815 -5.862 -6.536 1.00 10.33 C ATOM 118 CZ TYR A 10 6.650 -5.686 -7.894 1.00 21.12 C ATOM 119 OH TYR A 10 7.517 -4.874 -8.589 1.00 31.21 O ATOM 0 H TYR A 10 2.444 -6.025 -6.809 1.00 43.12 H new ATOM 0 HA TYR A 10 1.922 -8.298 -5.011 1.00 0.35 H new ATOM 0 HB2 TYR A 10 4.430 -8.550 -4.804 1.00 42.40 H new ATOM 0 HB3 TYR A 10 3.746 -9.114 -6.315 1.00 42.40 H new ATOM 0 HD1 TYR A 10 3.949 -7.630 -8.379 1.00 42.13 H new ATOM 0 HD2 TYR A 10 6.078 -6.816 -4.779 1.00 14.42 H new ATOM 0 HE1 TYR A 10 5.496 -6.183 -9.623 1.00 13.14 H new ATOM 0 HE2 TYR A 10 7.621 -5.364 -6.018 1.00 10.33 H new ATOM 0 HH TYR A 10 8.182 -4.503 -7.973 1.00 31.21 H new