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 -2.019 2.833 -1.390 1.00 52.31 N ATOM 9 CA LEU A 2 -1.118 3.541 -2.293 1.00 10.54 C ATOM 10 C LEU A 2 -1.883 4.133 -3.472 1.00 41.32 C ATOM 11 O LEU A 2 -1.376 5.003 -4.181 1.00 0.33 O ATOM 12 CB LEU A 2 -0.027 2.597 -2.800 1.00 4.32 C ATOM 13 CG LEU A 2 0.498 1.574 -1.792 1.00 13.35 C ATOM 14 CD1 LEU A 2 -0.257 0.261 -1.922 1.00 73.31 C ATOM 15 CD2 LEU A 2 1.991 1.354 -1.983 1.00 3.44 C ATOM 0 HA LEU A 2 -0.655 4.357 -1.738 1.00 10.54 H new ATOM 0 HB2 LEU A 2 -0.414 2.059 -3.665 1.00 4.32 H new ATOM 0 HB3 LEU A 2 0.813 3.198 -3.148 1.00 4.32 H new ATOM 0 HG LEU A 2 0.335 1.966 -0.788 1.00 13.35 H new ATOM 0 HD11 LEU A 2 0.130 -0.455 -1.197 1.00 73.31 H new ATOM 0 HD12 LEU A 2 -1.317 0.431 -1.734 1.00 73.31 H new ATOM 0 HD13 LEU A 2 -0.126 -0.136 -2.929 1.00 73.31 H new ATOM 0 HD21 LEU A 2 2.347 0.623 -1.257 1.00 3.44 H new ATOM 0 HD22 LEU A 2 2.178 0.985 -2.991 1.00 3.44 H new ATOM 0 HD23 LEU A 2 2.519 2.296 -1.838 1.00 3.44 H new ATOM 27 N PHE A 3 -3.107 3.657 -3.676 1.00 3.21 N ATOM 28 CA PHE A 3 -3.943 4.140 -4.769 1.00 23.11 C ATOM 29 C PHE A 3 -4.093 5.657 -4.709 1.00 50.34 C ATOM 30 O PHE A 3 -4.335 6.308 -5.725 1.00 5.42 O ATOM 31 CB PHE A 3 -5.321 3.477 -4.716 1.00 42.22 C ATOM 32 CG PHE A 3 -5.263 1.987 -4.541 1.00 63.51 C ATOM 33 CD1 PHE A 3 -4.233 1.249 -5.103 1.00 51.35 C ATOM 34 CD2 PHE A 3 -6.237 1.323 -3.814 1.00 34.32 C ATOM 35 CE1 PHE A 3 -4.178 -0.122 -4.944 1.00 61.55 C ATOM 36 CE2 PHE A 3 -6.187 -0.049 -3.651 1.00 72.00 C ATOM 37 CZ PHE A 3 -5.155 -0.772 -4.216 1.00 74.34 C ATOM 0 H PHE A 3 -3.542 2.937 -3.099 1.00 3.21 H new ATOM 0 HA PHE A 3 -3.457 3.878 -5.709 1.00 23.11 H new ATOM 0 HB2 PHE A 3 -5.892 3.909 -3.894 1.00 42.22 H new ATOM 0 HB3 PHE A 3 -5.861 3.706 -5.635 1.00 42.22 H new ATOM 0 HD1 PHE A 3 -3.465 1.752 -5.672 1.00 51.35 H new ATOM 0 HD2 PHE A 3 -7.046 1.884 -3.369 1.00 34.32 H new ATOM 0 HE1 PHE A 3 -3.371 -0.685 -5.389 1.00 61.55 H new ATOM 0 HE2 PHE A 3 -6.954 -0.554 -3.083 1.00 72.00 H new ATOM 0 HZ PHE A 3 -5.112 -1.844 -4.089 1.00 74.34 H new ATOM 47 N GLY A 4 -3.949 6.214 -3.510 1.00 64.14 N ATOM 48 CA GLY A 4 -4.072 7.650 -3.339 1.00 73.34 C ATOM 49 C GLY A 4 -2.734 8.358 -3.403 1.00 1.43 C ATOM 50 O GLY A 4 -2.676 9.582 -3.523 1.00 52.25 O ATOM 0 H GLY A 4 -3.749 5.696 -2.654 1.00 64.14 H new ATOM 0 HA2 GLY A 4 -4.728 8.050 -4.112 1.00 73.34 H new ATOM 0 HA3 GLY A 4 -4.545 7.859 -2.379 1.00 73.34 H new ATOM 54 N VAL A 5 -1.654 7.588 -3.319 1.00 44.34 N ATOM 55 CA VAL A 5 -0.309 8.150 -3.367 1.00 61.14 C ATOM 56 C VAL A 5 0.163 8.323 -4.807 1.00 2.45 C ATOM 57 O VAL A 5 0.614 9.401 -5.198 1.00 71.12 O ATOM 58 CB VAL A 5 0.698 7.262 -2.612 1.00 75.41 C ATOM 59 CG1 VAL A 5 2.098 7.848 -2.700 1.00 65.55 C ATOM 60 CG2 VAL A 5 0.273 7.091 -1.161 1.00 73.45 C ATOM 0 H VAL A 5 -1.684 6.574 -3.217 1.00 44.34 H new ATOM 0 HA VAL A 5 -0.356 9.125 -2.883 1.00 61.14 H new ATOM 0 HB VAL A 5 0.712 6.278 -3.082 1.00 75.41 H new ATOM 0 HG11 VAL A 5 2.795 7.207 -2.161 1.00 65.55 H new ATOM 0 HG12 VAL A 5 2.400 7.914 -3.745 1.00 65.55 H new ATOM 0 HG13 VAL A 5 2.104 8.844 -2.257 1.00 65.55 H new ATOM 0 HG21 VAL A 5 0.995 6.461 -0.642 1.00 73.45 H new ATOM 0 HG22 VAL A 5 0.229 8.067 -0.677 1.00 73.45 H new ATOM 0 HG23 VAL A 5 -0.710 6.623 -1.123 1.00 73.45 H new ATOM 70 N LEU A 6 0.057 7.257 -5.591 1.00 33.42 N ATOM 71 CA LEU A 6 0.472 7.290 -6.989 1.00 3.22 C ATOM 72 C LEU A 6 -0.449 8.187 -7.809 1.00 41.33 C ATOM 73 O LEU A 6 -0.025 8.797 -8.791 1.00 31.31 O ATOM 74 CB LEU A 6 0.479 5.877 -7.573 1.00 65.43 C ATOM 75 CG LEU A 6 1.846 5.326 -7.982 1.00 42.44 C ATOM 76 CD1 LEU A 6 2.514 6.250 -8.989 1.00 50.12 C ATOM 77 CD2 LEU A 6 2.733 5.137 -6.760 1.00 35.00 C ATOM 0 H LEU A 6 -0.313 6.358 -5.283 1.00 33.42 H new ATOM 0 HA LEU A 6 1.481 7.699 -7.033 1.00 3.22 H new ATOM 0 HB2 LEU A 6 0.042 5.200 -6.839 1.00 65.43 H new ATOM 0 HB3 LEU A 6 -0.172 5.864 -8.447 1.00 65.43 H new ATOM 0 HG LEU A 6 1.698 4.354 -8.453 1.00 42.44 H new ATOM 0 HD11 LEU A 6 3.485 5.842 -9.269 1.00 50.12 H new ATOM 0 HD12 LEU A 6 1.887 6.335 -9.877 1.00 50.12 H new ATOM 0 HD13 LEU A 6 2.649 7.236 -8.544 1.00 50.12 H new ATOM 0 HD21 LEU A 6 3.701 4.744 -7.070 1.00 35.00 H new ATOM 0 HD22 LEU A 6 2.873 6.096 -6.261 1.00 35.00 H new ATOM 0 HD23 LEU A 6 2.261 4.435 -6.072 1.00 35.00 H new ATOM 89 N ALA A 7 -1.710 8.265 -7.399 1.00 35.22 N ATOM 90 CA ALA A 7 -2.690 9.091 -8.093 1.00 74.20 C ATOM 91 C ALA A 7 -2.445 10.573 -7.829 1.00 62.54 C ATOM 92 O ALA A 7 -2.648 11.412 -8.707 1.00 13.14 O ATOM 93 CB ALA A 7 -4.100 8.704 -7.671 1.00 52.20 C ATOM 0 H ALA A 7 -2.077 7.766 -6.589 1.00 35.22 H new ATOM 0 HA ALA A 7 -2.582 8.917 -9.164 1.00 74.20 H new ATOM 0 HB1 ALA A 7 -4.822 9.329 -8.197 1.00 52.20 H new ATOM 0 HB2 ALA A 7 -4.279 7.657 -7.917 1.00 52.20 H new ATOM 0 HB3 ALA A 7 -4.211 8.848 -6.596 1.00 52.20 H new ATOM 99 N LYS A 8 -2.007 10.888 -6.615 1.00 62.03 N ATOM 100 CA LYS A 8 -1.732 12.269 -6.235 1.00 75.41 C ATOM 101 C LYS A 8 -0.678 12.885 -7.148 1.00 44.13 C ATOM 102 O LYS A 8 -0.691 14.089 -7.404 1.00 5.20 O ATOM 103 CB LYS A 8 -1.264 12.335 -4.780 1.00 12.13 C ATOM 104 CG LYS A 8 -2.205 13.109 -3.873 1.00 32.13 C ATOM 105 CD LYS A 8 -1.931 14.602 -3.928 1.00 41.44 C ATOM 106 CE LYS A 8 -2.972 15.329 -4.766 1.00 43.40 C ATOM 107 NZ LYS A 8 -4.241 15.538 -4.015 1.00 43.22 N ATOM 0 H LYS A 8 -1.835 10.205 -5.877 1.00 62.03 H new ATOM 0 HA LYS A 8 -2.655 12.839 -6.340 1.00 75.41 H new ATOM 0 HB2 LYS A 8 -1.155 11.321 -4.396 1.00 12.13 H new ATOM 0 HB3 LYS A 8 -0.277 12.797 -4.745 1.00 12.13 H new ATOM 0 HG2 LYS A 8 -3.236 12.917 -4.168 1.00 32.13 H new ATOM 0 HG3 LYS A 8 -2.096 12.756 -2.848 1.00 32.13 H new ATOM 0 HD2 LYS A 8 -1.927 15.010 -2.917 1.00 41.44 H new ATOM 0 HD3 LYS A 8 -0.940 14.776 -4.346 1.00 41.44 H new ATOM 0 HE2 LYS A 8 -2.574 16.293 -5.083 1.00 43.40 H new ATOM 0 HE3 LYS A 8 -3.175 14.755 -5.670 1.00 43.40 H new ATOM 0 HZ1 LYS A 8 -4.924 16.036 -4.620 1.00 43.22 H new ATOM 0 HZ2 LYS A 8 -4.634 14.617 -3.734 1.00 43.22 H new ATOM 0 HZ3 LYS A 8 -4.052 16.107 -3.165 1.00 43.22 H new ATOM 121 N VAL A 9 0.234 12.051 -7.638 1.00 45.55 N ATOM 122 CA VAL A 9 1.295 12.514 -8.526 1.00 0.45 C ATOM 123 C VAL A 9 0.734 12.941 -9.877 1.00 73.03 C ATOM 124 O VAL A 9 1.278 13.828 -10.535 1.00 33.42 O ATOM 125 CB VAL A 9 2.359 11.423 -8.745 1.00 63.12 C ATOM 126 CG1 VAL A 9 3.504 11.956 -9.593 1.00 4.25 C ATOM 127 CG2 VAL A 9 2.870 10.902 -7.411 1.00 25.53 C ATOM 0 H VAL A 9 0.260 11.052 -7.435 1.00 45.55 H new ATOM 0 HA VAL A 9 1.760 13.373 -8.042 1.00 0.45 H new ATOM 0 HB VAL A 9 1.898 10.593 -9.280 1.00 63.12 H new ATOM 0 HG11 VAL A 9 4.246 11.171 -9.737 1.00 4.25 H new ATOM 0 HG12 VAL A 9 3.121 12.275 -10.562 1.00 4.25 H new ATOM 0 HG13 VAL A 9 3.966 12.804 -9.088 1.00 4.25 H new ATOM 0 HG21 VAL A 9 3.621 10.132 -7.585 1.00 25.53 H new ATOM 0 HG22 VAL A 9 3.315 11.722 -6.847 1.00 25.53 H new ATOM 0 HG23 VAL A 9 2.041 10.479 -6.844 1.00 25.53 H new