USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 70 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 -1.276 2.980 -0.613 1.00 72.24 N ATOM 9 CA LEU A 2 -0.748 3.675 -1.782 1.00 70.44 C ATOM 10 C LEU A 2 -1.853 4.434 -2.510 1.00 2.44 C ATOM 11 O LEU A 2 -1.582 5.261 -3.381 1.00 13.44 O ATOM 12 CB LEU A 2 -0.085 2.679 -2.736 1.00 35.31 C ATOM 13 CG LEU A 2 0.861 1.663 -2.095 1.00 11.35 C ATOM 14 CD1 LEU A 2 0.100 0.415 -1.675 1.00 51.21 C ATOM 15 CD2 LEU A 2 1.988 1.306 -3.052 1.00 44.21 C ATOM 0 HA LEU A 2 -0.003 4.394 -1.440 1.00 70.44 H new ATOM 0 HB2 LEU A 2 -0.869 2.134 -3.262 1.00 35.31 H new ATOM 0 HB3 LEU A 2 0.472 3.241 -3.486 1.00 35.31 H new ATOM 0 HG LEU A 2 1.297 2.114 -1.204 1.00 11.35 H new ATOM 0 HD11 LEU A 2 0.790 -0.296 -1.221 1.00 51.21 H new ATOM 0 HD12 LEU A 2 -0.671 0.685 -0.953 1.00 51.21 H new ATOM 0 HD13 LEU A 2 -0.365 -0.039 -2.550 1.00 51.21 H new ATOM 0 HD21 LEU A 2 2.651 0.582 -2.579 1.00 44.21 H new ATOM 0 HD22 LEU A 2 1.570 0.875 -3.962 1.00 44.21 H new ATOM 0 HD23 LEU A 2 2.551 2.205 -3.302 1.00 44.21 H new ATOM 27 N PHE A 3 -3.099 4.150 -2.145 1.00 25.24 N ATOM 28 CA PHE A 3 -4.245 4.807 -2.761 1.00 41.13 C ATOM 29 C PHE A 3 -4.109 6.325 -2.683 1.00 64.10 C ATOM 30 O PHE A 3 -4.641 7.051 -3.521 1.00 41.14 O ATOM 31 CB PHE A 3 -5.541 4.364 -2.079 1.00 52.45 C ATOM 32 CG PHE A 3 -6.247 3.251 -2.799 1.00 52.24 C ATOM 33 CD1 PHE A 3 -5.542 2.154 -3.268 1.00 11.34 C ATOM 34 CD2 PHE A 3 -7.616 3.302 -3.008 1.00 50.03 C ATOM 35 CE1 PHE A 3 -6.189 1.128 -3.930 1.00 62.12 C ATOM 36 CE2 PHE A 3 -8.268 2.279 -3.670 1.00 31.42 C ATOM 37 CZ PHE A 3 -7.553 1.191 -4.132 1.00 75.24 C ATOM 0 H PHE A 3 -3.340 3.469 -1.425 1.00 25.24 H new ATOM 0 HA PHE A 3 -4.277 4.516 -3.811 1.00 41.13 H new ATOM 0 HB2 PHE A 3 -5.316 4.043 -1.062 1.00 52.45 H new ATOM 0 HB3 PHE A 3 -6.212 5.219 -2.002 1.00 52.45 H new ATOM 0 HD1 PHE A 3 -4.474 2.100 -3.114 1.00 11.34 H new ATOM 0 HD2 PHE A 3 -8.180 4.151 -2.650 1.00 50.03 H new ATOM 0 HE1 PHE A 3 -5.628 0.278 -4.289 1.00 62.12 H new ATOM 0 HE2 PHE A 3 -9.335 2.330 -3.826 1.00 31.42 H new ATOM 0 HZ PHE A 3 -8.060 0.391 -4.650 1.00 75.24 H new ATOM 47 N GLY A 4 -3.391 6.797 -1.668 1.00 50.31 N ATOM 48 CA GLY A 4 -3.198 8.225 -1.498 1.00 3.44 C ATOM 49 C GLY A 4 -1.913 8.717 -2.135 1.00 73.21 C ATOM 50 O GLY A 4 -1.729 9.918 -2.332 1.00 73.02 O ATOM 0 H GLY A 4 -2.940 6.216 -0.961 1.00 50.31 H new ATOM 0 HA2 GLY A 4 -4.043 8.757 -1.935 1.00 3.44 H new ATOM 0 HA3 GLY A 4 -3.187 8.463 -0.434 1.00 3.44 H new ATOM 54 N VAL A 5 -1.021 7.786 -2.457 1.00 45.14 N ATOM 55 CA VAL A 5 0.254 8.131 -3.076 1.00 20.22 C ATOM 56 C VAL A 5 0.149 8.114 -4.597 1.00 2.23 C ATOM 57 O VAL A 5 0.474 9.098 -5.263 1.00 74.12 O ATOM 58 CB VAL A 5 1.370 7.163 -2.638 1.00 51.55 C ATOM 59 CG1 VAL A 5 2.724 7.654 -3.127 1.00 2.51 C ATOM 60 CG2 VAL A 5 1.368 6.997 -1.126 1.00 74.24 C ATOM 0 H VAL A 5 -1.157 6.787 -2.300 1.00 45.14 H new ATOM 0 HA VAL A 5 0.505 9.138 -2.744 1.00 20.22 H new ATOM 0 HB VAL A 5 1.179 6.188 -3.087 1.00 51.55 H new ATOM 0 HG11 VAL A 5 3.500 6.958 -2.808 1.00 2.51 H new ATOM 0 HG12 VAL A 5 2.717 7.717 -4.215 1.00 2.51 H new ATOM 0 HG13 VAL A 5 2.926 8.640 -2.708 1.00 2.51 H new ATOM 0 HG21 VAL A 5 2.162 6.310 -0.834 1.00 74.24 H new ATOM 0 HG22 VAL A 5 1.534 7.965 -0.653 1.00 74.24 H new ATOM 0 HG23 VAL A 5 0.406 6.597 -0.805 1.00 74.24 H new ATOM 70 N LEU A 6 -0.306 6.991 -5.140 1.00 72.04 N ATOM 71 CA LEU A 6 -0.455 6.845 -6.584 1.00 41.43 C ATOM 72 C LEU A 6 -1.379 7.920 -7.148 1.00 11.14 C ATOM 73 O LEU A 6 -1.226 8.347 -8.291 1.00 43.44 O ATOM 74 CB LEU A 6 -1.002 5.458 -6.923 1.00 61.41 C ATOM 75 CG LEU A 6 -0.008 4.478 -7.548 1.00 45.52 C ATOM 76 CD1 LEU A 6 0.438 4.971 -8.916 1.00 45.21 C ATOM 77 CD2 LEU A 6 1.192 4.280 -6.634 1.00 3.05 C ATOM 0 H LEU A 6 -0.578 6.168 -4.603 1.00 72.04 H new ATOM 0 HA LEU A 6 0.529 6.962 -7.039 1.00 41.43 H new ATOM 0 HB2 LEU A 6 -1.396 5.012 -6.010 1.00 61.41 H new ATOM 0 HB3 LEU A 6 -1.842 5.578 -7.607 1.00 61.41 H new ATOM 0 HG LEU A 6 -0.506 3.517 -7.675 1.00 45.52 H new ATOM 0 HD11 LEU A 6 1.145 4.261 -9.346 1.00 45.21 H new ATOM 0 HD12 LEU A 6 -0.429 5.061 -9.571 1.00 45.21 H new ATOM 0 HD13 LEU A 6 0.918 5.944 -8.813 1.00 45.21 H new ATOM 0 HD21 LEU A 6 1.889 3.580 -7.095 1.00 3.05 H new ATOM 0 HD22 LEU A 6 1.690 5.236 -6.476 1.00 3.05 H new ATOM 0 HD23 LEU A 6 0.858 3.882 -5.676 1.00 3.05 H new ATOM 89 N ALA A 7 -2.337 8.354 -6.336 1.00 14.24 N ATOM 90 CA ALA A 7 -3.284 9.382 -6.751 1.00 45.23 C ATOM 91 C ALA A 7 -2.616 10.752 -6.806 1.00 55.32 C ATOM 92 O ALA A 7 -2.920 11.568 -7.677 1.00 61.12 O ATOM 93 CB ALA A 7 -4.478 9.412 -5.809 1.00 71.05 C ATOM 0 H ALA A 7 -2.478 8.010 -5.386 1.00 14.24 H new ATOM 0 HA ALA A 7 -3.634 9.136 -7.754 1.00 45.23 H new ATOM 0 HB1 ALA A 7 -5.176 10.184 -6.131 1.00 71.05 H new ATOM 0 HB2 ALA A 7 -4.977 8.443 -5.823 1.00 71.05 H new ATOM 0 HB3 ALA A 7 -4.138 9.630 -4.797 1.00 71.05 H new ATOM 99 N LYS A 8 -1.706 11.000 -5.870 1.00 55.13 N ATOM 100 CA LYS A 8 -0.995 12.271 -5.812 1.00 11.54 C ATOM 101 C LYS A 8 -0.253 12.540 -7.117 1.00 1.53 C ATOM 102 O LYS A 8 -0.123 13.688 -7.544 1.00 32.23 O ATOM 103 CB LYS A 8 -0.009 12.274 -4.642 1.00 24.14 C ATOM 104 CG LYS A 8 -0.446 13.148 -3.479 1.00 40.00 C ATOM 105 CD LYS A 8 0.595 13.165 -2.372 1.00 35.02 C ATOM 106 CE LYS A 8 -0.035 13.466 -1.020 1.00 62.22 C ATOM 107 NZ LYS A 8 -0.416 14.900 -0.893 1.00 31.33 N ATOM 0 H LYS A 8 -1.444 10.337 -5.141 1.00 55.13 H new ATOM 0 HA LYS A 8 -1.729 13.063 -5.663 1.00 11.54 H new ATOM 0 HB2 LYS A 8 0.124 11.252 -4.287 1.00 24.14 H new ATOM 0 HB3 LYS A 8 0.963 12.617 -4.998 1.00 24.14 H new ATOM 0 HG2 LYS A 8 -0.620 14.165 -3.832 1.00 40.00 H new ATOM 0 HG3 LYS A 8 -1.393 12.782 -3.083 1.00 40.00 H new ATOM 0 HD2 LYS A 8 1.101 12.201 -2.332 1.00 35.02 H new ATOM 0 HD3 LYS A 8 1.354 13.915 -2.596 1.00 35.02 H new ATOM 0 HE2 LYS A 8 -0.918 12.842 -0.884 1.00 62.22 H new ATOM 0 HE3 LYS A 8 0.665 13.205 -0.227 1.00 62.22 H new ATOM 0 HZ1 LYS A 8 -0.842 15.065 0.042 1.00 31.33 H new ATOM 0 HZ2 LYS A 8 0.431 15.495 -0.998 1.00 31.33 H new ATOM 0 HZ3 LYS A 8 -1.104 15.143 -1.634 1.00 31.33 H new ATOM 121 N VAL A 9 0.232 11.475 -7.747 1.00 53.21 N ATOM 122 CA VAL A 9 0.959 11.596 -9.005 1.00 54.32 C ATOM 123 C VAL A 9 0.029 12.016 -10.139 1.00 4.15 C ATOM 124 O VAL A 9 0.447 12.689 -11.080 1.00 42.23 O ATOM 125 CB VAL A 9 1.648 10.272 -9.385 1.00 11.31 C ATOM 126 CG1 VAL A 9 2.480 10.446 -10.646 1.00 62.12 C ATOM 127 CG2 VAL A 9 2.507 9.770 -8.234 1.00 41.32 C ATOM 0 H VAL A 9 0.135 10.518 -7.407 1.00 53.21 H new ATOM 0 HA VAL A 9 1.719 12.363 -8.859 1.00 54.32 H new ATOM 0 HB VAL A 9 0.879 9.526 -9.586 1.00 11.31 H new ATOM 0 HG11 VAL A 9 2.959 9.500 -10.899 1.00 62.12 H new ATOM 0 HG12 VAL A 9 1.835 10.757 -11.468 1.00 62.12 H new ATOM 0 HG13 VAL A 9 3.243 11.206 -10.476 1.00 62.12 H new ATOM 0 HG21 VAL A 9 2.987 8.834 -8.519 1.00 41.32 H new ATOM 0 HG22 VAL A 9 3.270 10.512 -7.999 1.00 41.32 H new ATOM 0 HG23 VAL A 9 1.880 9.604 -7.358 1.00 41.32 H new