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 1.195 0.108 -0.101 1.00 24.35 N ATOM 2 CA GLY A 1 2.077 0.005 -1.248 1.00 43.44 C ATOM 3 C GLY A 1 1.762 -1.196 -2.117 1.00 31.54 C ATOM 4 O GLY A 1 1.619 -2.312 -1.617 1.00 33.34 O ATOM 0 H1 GLY A 1 1.452 0.945 0.460 1.00 24.35 H new ATOM 0 H2 GLY A 1 0.211 0.198 -0.426 1.00 24.35 H new ATOM 0 H3 GLY A 1 1.289 -0.745 0.487 1.00 24.35 H new ATOM 0 HA2 GLY A 1 1.997 0.913 -1.846 1.00 43.44 H new ATOM 0 HA3 GLY A 1 3.109 -0.060 -0.904 1.00 43.44 H new ATOM 8 N VAL A 2 1.651 -0.969 -3.422 1.00 24.33 N ATOM 9 CA VAL A 2 1.350 -2.042 -4.362 1.00 21.33 C ATOM 10 C VAL A 2 2.042 -1.811 -5.700 1.00 50.43 C ATOM 11 O VAL A 2 1.899 -0.751 -6.310 1.00 42.53 O ATOM 12 CB VAL A 2 -0.167 -2.174 -4.596 1.00 45.41 C ATOM 13 CG1 VAL A 2 -0.745 -0.860 -5.099 1.00 40.14 C ATOM 14 CG2 VAL A 2 -0.458 -3.303 -5.572 1.00 75.04 C ATOM 0 H VAL A 2 1.765 -0.051 -3.852 1.00 24.33 H new ATOM 0 HA VAL A 2 1.723 -2.965 -3.919 1.00 21.33 H new ATOM 0 HB VAL A 2 -0.645 -2.414 -3.646 1.00 45.41 H new ATOM 0 HG11 VAL A 2 -1.817 -0.972 -5.259 1.00 40.14 H new ATOM 0 HG12 VAL A 2 -0.568 -0.078 -4.361 1.00 40.14 H new ATOM 0 HG13 VAL A 2 -0.265 -0.587 -6.039 1.00 40.14 H new ATOM 0 HG21 VAL A 2 -1.534 -3.382 -5.726 1.00 75.04 H new ATOM 0 HG22 VAL A 2 0.031 -3.096 -6.524 1.00 75.04 H new ATOM 0 HG23 VAL A 2 -0.079 -4.241 -5.166 1.00 75.04 H new ATOM 24 N CYS A 3 2.792 -2.810 -6.153 1.00 3.41 N ATOM 25 CA CYS A 3 3.507 -2.716 -7.420 1.00 24.32 C ATOM 26 C CYS A 3 2.876 -3.627 -8.469 1.00 24.30 C ATOM 27 O CYS A 3 3.050 -4.846 -8.434 1.00 51.14 O ATOM 28 CB CYS A 3 4.980 -3.086 -7.227 1.00 14.41 C ATOM 29 SG CYS A 3 5.952 -1.826 -6.340 1.00 31.11 S ATOM 0 H CYS A 3 2.920 -3.694 -5.661 1.00 3.41 H new ATOM 0 HA CYS A 3 3.441 -1.686 -7.771 1.00 24.32 H new ATOM 0 HB2 CYS A 3 5.039 -4.027 -6.680 1.00 14.41 H new ATOM 0 HB3 CYS A 3 5.432 -3.257 -8.204 1.00 14.41 H new ATOM 0 HG CYS A 3 7.182 -2.229 -6.224 1.00 31.11 H new ATOM 34 N CYS A 4 2.144 -3.028 -9.401 1.00 53.33 N ATOM 35 CA CYS A 4 1.486 -3.783 -10.461 1.00 2.11 C ATOM 36 C CYS A 4 2.401 -3.928 -11.674 1.00 11.14 C ATOM 37 O CYS A 4 2.679 -2.956 -12.374 1.00 45.31 O ATOM 38 CB CYS A 4 0.182 -3.096 -10.871 1.00 71.42 C ATOM 39 SG CYS A 4 -1.142 -3.208 -9.624 1.00 65.44 S ATOM 0 H CYS A 4 1.991 -2.020 -9.444 1.00 53.33 H new ATOM 0 HA CYS A 4 1.260 -4.778 -10.078 1.00 2.11 H new ATOM 0 HB2 CYS A 4 0.386 -2.045 -11.075 1.00 71.42 H new ATOM 0 HB3 CYS A 4 -0.172 -3.539 -11.802 1.00 71.42 H new ATOM 44 N GLY A 5 2.865 -5.150 -11.915 1.00 61.33 N ATOM 45 CA GLY A 5 3.743 -5.401 -13.043 1.00 41.23 C ATOM 46 C GLY A 5 3.627 -6.819 -13.565 1.00 34.32 C ATOM 47 O GLY A 5 3.302 -7.740 -12.815 1.00 13.34 O ATOM 0 H GLY A 5 2.649 -5.971 -11.349 1.00 61.33 H new ATOM 0 HA2 GLY A 5 3.507 -4.702 -13.845 1.00 41.23 H new ATOM 0 HA3 GLY A 5 4.774 -5.210 -12.746 1.00 41.23 H new ATOM 51 N VAL A 6 3.891 -6.997 -14.855 1.00 72.34 N ATOM 52 CA VAL A 6 3.813 -8.314 -15.477 1.00 43.21 C ATOM 53 C VAL A 6 2.400 -8.879 -15.393 1.00 21.24 C ATOM 54 O VAL A 6 2.209 -10.093 -15.318 1.00 64.01 O ATOM 55 CB VAL A 6 4.791 -9.304 -14.817 1.00 61.45 C ATOM 56 CG1 VAL A 6 4.972 -10.537 -15.690 1.00 31.32 C ATOM 57 CG2 VAL A 6 6.128 -8.632 -14.547 1.00 4.12 C ATOM 0 H VAL A 6 4.161 -6.246 -15.490 1.00 72.34 H new ATOM 0 HA VAL A 6 4.088 -8.187 -16.524 1.00 43.21 H new ATOM 0 HB VAL A 6 4.371 -9.621 -13.863 1.00 61.45 H new ATOM 0 HG11 VAL A 6 5.666 -11.225 -15.208 1.00 31.32 H new ATOM 0 HG12 VAL A 6 4.010 -11.030 -15.828 1.00 31.32 H new ATOM 0 HG13 VAL A 6 5.370 -10.240 -16.660 1.00 31.32 H new ATOM 0 HG21 VAL A 6 6.807 -9.346 -14.081 1.00 4.12 H new ATOM 0 HG22 VAL A 6 6.557 -8.285 -15.487 1.00 4.12 H new ATOM 0 HG23 VAL A 6 5.980 -7.783 -13.880 1.00 4.12 H new ATOM 67 N SER A 7 1.411 -7.991 -15.405 1.00 44.21 N ATOM 68 CA SER A 7 0.014 -8.401 -15.327 1.00 3.25 C ATOM 69 C SER A 7 -0.311 -8.960 -13.945 1.00 0.33 C ATOM 70 O SER A 7 -1.213 -9.784 -13.792 1.00 64.12 O ATOM 71 CB SER A 7 -0.293 -9.449 -16.398 1.00 42.31 C ATOM 72 OG SER A 7 0.185 -9.036 -17.667 1.00 23.13 O ATOM 0 H SER A 7 1.552 -6.983 -15.468 1.00 44.21 H new ATOM 0 HA SER A 7 -0.607 -7.522 -15.500 1.00 3.25 H new ATOM 0 HB2 SER A 7 0.166 -10.399 -16.124 1.00 42.31 H new ATOM 0 HB3 SER A 7 -1.369 -9.618 -16.448 1.00 42.31 H new ATOM 0 HG SER A 7 -0.022 -9.723 -18.334 1.00 23.13 H new ATOM 78 N PHE A 8 0.430 -8.505 -12.940 1.00 3.31 N ATOM 79 CA PHE A 8 0.223 -8.959 -11.570 1.00 13.01 C ATOM 80 C PHE A 8 0.829 -7.975 -10.573 1.00 74.40 C ATOM 81 O PHE A 8 1.939 -7.480 -10.769 1.00 12.22 O ATOM 82 CB PHE A 8 0.836 -10.347 -11.372 1.00 3.54 C ATOM 83 CG PHE A 8 2.264 -10.310 -10.906 1.00 13.33 C ATOM 84 CD1 PHE A 8 2.564 -10.133 -9.565 1.00 22.03 C ATOM 85 CD2 PHE A 8 3.305 -10.452 -11.809 1.00 30.34 C ATOM 86 CE1 PHE A 8 3.877 -10.098 -9.134 1.00 11.04 C ATOM 87 CE2 PHE A 8 4.620 -10.418 -11.383 1.00 73.52 C ATOM 88 CZ PHE A 8 4.906 -10.242 -10.044 1.00 32.13 C ATOM 0 H PHE A 8 1.180 -7.822 -13.049 1.00 3.31 H new ATOM 0 HA PHE A 8 -0.851 -9.015 -11.391 1.00 13.01 H new ATOM 0 HB2 PHE A 8 0.239 -10.899 -10.646 1.00 3.54 H new ATOM 0 HB3 PHE A 8 0.783 -10.897 -12.312 1.00 3.54 H new ATOM 0 HD1 PHE A 8 1.763 -10.021 -8.849 1.00 22.03 H new ATOM 0 HD2 PHE A 8 3.087 -10.591 -12.858 1.00 30.34 H new ATOM 0 HE1 PHE A 8 4.098 -9.958 -8.086 1.00 11.04 H new ATOM 0 HE2 PHE A 8 5.423 -10.529 -12.097 1.00 73.52 H new ATOM 0 HZ PHE A 8 5.932 -10.217 -9.709 1.00 32.13 H new ATOM 98 N CYS A 9 0.091 -7.697 -9.503 1.00 42.33 N ATOM 99 CA CYS A 9 0.553 -6.772 -8.475 1.00 61.02 C ATOM 100 C CYS A 9 1.064 -7.529 -7.253 1.00 11.04 C ATOM 101 O CYS A 9 0.584 -8.619 -6.939 1.00 44.11 O ATOM 102 CB CYS A 9 -0.577 -5.825 -8.067 1.00 3.31 C ATOM 103 SG CYS A 9 -1.553 -5.185 -9.466 1.00 30.33 S ATOM 0 H CYS A 9 -0.829 -8.099 -9.326 1.00 42.33 H new ATOM 0 HA CYS A 9 1.375 -6.188 -8.889 1.00 61.02 H new ATOM 0 HB2 CYS A 9 -1.244 -6.347 -7.381 1.00 3.31 H new ATOM 0 HB3 CYS A 9 -0.152 -4.984 -7.520 1.00 3.31 H new ATOM 108 N TYR A 10 2.039 -6.944 -6.566 1.00 52.52 N ATOM 109 CA TYR A 10 2.616 -7.563 -5.379 1.00 45.14 C ATOM 110 C TYR A 10 2.834 -6.531 -4.277 1.00 52.32 C ATOM 111 O TYR A 10 3.040 -5.344 -4.534 1.00 32.31 O ATOM 112 CB TYR A 10 3.943 -8.241 -5.727 1.00 34.43 C ATOM 113 CG TYR A 10 4.898 -7.350 -6.488 1.00 73.10 C ATOM 114 CD1 TYR A 10 4.755 -7.155 -7.856 1.00 64.25 C ATOM 115 CD2 TYR A 10 5.943 -6.704 -5.840 1.00 14.24 C ATOM 116 CE1 TYR A 10 5.626 -6.342 -8.556 1.00 71.35 C ATOM 117 CE2 TYR A 10 6.817 -5.888 -6.531 1.00 51.02 C ATOM 118 CZ TYR A 10 6.655 -5.711 -7.889 1.00 54.44 C ATOM 119 OH TYR A 10 7.524 -4.900 -8.582 1.00 43.11 O ATOM 0 H TYR A 10 2.446 -6.042 -6.811 1.00 52.52 H new ATOM 0 HA TYR A 10 1.915 -8.314 -5.015 1.00 45.14 H new ATOM 0 HB2 TYR A 10 4.424 -8.572 -4.807 1.00 34.43 H new ATOM 0 HB3 TYR A 10 3.741 -9.133 -6.320 1.00 34.43 H new ATOM 0 HD1 TYR A 10 3.950 -7.647 -8.381 1.00 64.25 H new ATOM 0 HD2 TYR A 10 6.074 -6.842 -4.777 1.00 14.24 H new ATOM 0 HE1 TYR A 10 5.502 -6.202 -9.620 1.00 71.35 H new ATOM 0 HE2 TYR A 10 7.623 -5.391 -6.011 1.00 51.02 H new ATOM 0 HH TYR A 10 8.190 -4.531 -7.965 1.00 43.11 H new