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 2.514 1.727 -2.692 1.00 72.41 N ATOM 9 CA LEU A 2 1.400 2.476 -3.263 1.00 44.53 C ATOM 10 C LEU A 2 1.064 3.690 -2.404 1.00 15.54 C ATOM 11 O LEU A 2 0.313 4.572 -2.822 1.00 71.05 O ATOM 12 CB LEU A 2 0.171 1.577 -3.400 1.00 72.00 C ATOM 13 CG LEU A 2 0.414 0.195 -4.007 1.00 23.20 C ATOM 14 CD1 LEU A 2 0.677 -0.829 -2.914 1.00 32.51 C ATOM 15 CD2 LEU A 2 -0.770 -0.228 -4.863 1.00 75.02 C ATOM 0 HA LEU A 2 1.698 2.825 -4.252 1.00 44.53 H new ATOM 0 HB2 LEU A 2 -0.270 1.445 -2.412 1.00 72.00 H new ATOM 0 HB3 LEU A 2 -0.567 2.096 -4.012 1.00 72.00 H new ATOM 0 HG LEU A 2 1.296 0.250 -4.645 1.00 23.20 H new ATOM 0 HD11 LEU A 2 0.848 -1.807 -3.365 1.00 32.51 H new ATOM 0 HD12 LEU A 2 1.557 -0.534 -2.343 1.00 32.51 H new ATOM 0 HD13 LEU A 2 -0.185 -0.882 -2.249 1.00 32.51 H new ATOM 0 HD21 LEU A 2 -0.579 -1.214 -5.287 1.00 75.02 H new ATOM 0 HD22 LEU A 2 -1.669 -0.265 -4.248 1.00 75.02 H new ATOM 0 HD23 LEU A 2 -0.912 0.492 -5.669 1.00 75.02 H new ATOM 27 N PHE A 3 1.625 3.731 -1.200 1.00 21.22 N ATOM 28 CA PHE A 3 1.385 4.838 -0.281 1.00 63.50 C ATOM 29 C PHE A 3 1.699 6.174 -0.946 1.00 53.55 C ATOM 30 O PHE A 3 1.132 7.206 -0.589 1.00 52.22 O ATOM 31 CB PHE A 3 2.233 4.673 0.982 1.00 62.51 C ATOM 32 CG PHE A 3 1.492 4.036 2.123 1.00 70.45 C ATOM 33 CD1 PHE A 3 0.702 2.916 1.914 1.00 45.21 C ATOM 34 CD2 PHE A 3 1.585 4.556 3.403 1.00 21.13 C ATOM 35 CE1 PHE A 3 0.019 2.329 2.962 1.00 72.23 C ATOM 36 CE2 PHE A 3 0.904 3.972 4.455 1.00 0.51 C ATOM 37 CZ PHE A 3 0.121 2.857 4.234 1.00 73.31 C ATOM 0 H PHE A 3 2.249 3.010 -0.838 1.00 21.22 H new ATOM 0 HA PHE A 3 0.330 4.827 -0.006 1.00 63.50 H new ATOM 0 HB2 PHE A 3 3.109 4.069 0.746 1.00 62.51 H new ATOM 0 HB3 PHE A 3 2.596 5.651 1.296 1.00 62.51 H new ATOM 0 HD1 PHE A 3 0.620 2.498 0.922 1.00 45.21 H new ATOM 0 HD2 PHE A 3 2.197 5.428 3.582 1.00 21.13 H new ATOM 0 HE1 PHE A 3 -0.594 1.458 2.786 1.00 72.23 H new ATOM 0 HE2 PHE A 3 0.985 4.388 5.449 1.00 0.51 H new ATOM 0 HZ PHE A 3 -0.411 2.398 5.054 1.00 73.31 H new ATOM 47 N GLY A 4 2.607 6.147 -1.917 1.00 41.21 N ATOM 48 CA GLY A 4 2.981 7.362 -2.617 1.00 44.21 C ATOM 49 C GLY A 4 2.185 7.567 -3.890 1.00 74.22 C ATOM 50 O GLY A 4 2.169 8.662 -4.452 1.00 60.14 O ATOM 0 H GLY A 4 3.090 5.305 -2.231 1.00 41.21 H new ATOM 0 HA2 GLY A 4 2.833 8.217 -1.958 1.00 44.21 H new ATOM 0 HA3 GLY A 4 4.043 7.326 -2.858 1.00 44.21 H new ATOM 54 N VAL A 5 1.522 6.509 -4.348 1.00 53.40 N ATOM 55 CA VAL A 5 0.719 6.578 -5.564 1.00 24.45 C ATOM 56 C VAL A 5 -0.725 6.948 -5.248 1.00 54.23 C ATOM 57 O VAL A 5 -1.290 7.861 -5.853 1.00 72.42 O ATOM 58 CB VAL A 5 0.740 5.239 -6.325 1.00 51.25 C ATOM 59 CG1 VAL A 5 0.072 5.388 -7.684 1.00 32.51 C ATOM 60 CG2 VAL A 5 2.167 4.734 -6.476 1.00 40.43 C ATOM 0 H VAL A 5 1.525 5.595 -3.896 1.00 53.40 H new ATOM 0 HA VAL A 5 1.160 7.352 -6.192 1.00 24.45 H new ATOM 0 HB VAL A 5 0.178 4.504 -5.748 1.00 51.25 H new ATOM 0 HG11 VAL A 5 0.096 4.432 -8.208 1.00 32.51 H new ATOM 0 HG12 VAL A 5 -0.963 5.702 -7.548 1.00 32.51 H new ATOM 0 HG13 VAL A 5 0.604 6.137 -8.271 1.00 32.51 H new ATOM 0 HG21 VAL A 5 2.163 3.787 -7.016 1.00 40.43 H new ATOM 0 HG22 VAL A 5 2.755 5.465 -7.031 1.00 40.43 H new ATOM 0 HG23 VAL A 5 2.607 4.587 -5.490 1.00 40.43 H new ATOM 70 N LEU A 6 -1.319 6.235 -4.297 1.00 51.53 N ATOM 71 CA LEU A 6 -2.700 6.489 -3.900 1.00 4.40 C ATOM 72 C LEU A 6 -2.868 7.921 -3.401 1.00 31.10 C ATOM 73 O LEU A 6 -3.865 8.578 -3.697 1.00 14.43 O ATOM 74 CB LEU A 6 -3.127 5.504 -2.811 1.00 31.01 C ATOM 75 CG LEU A 6 -4.623 5.200 -2.731 1.00 35.04 C ATOM 76 CD1 LEU A 6 -4.912 3.799 -3.248 1.00 52.40 C ATOM 77 CD2 LEU A 6 -5.124 5.356 -1.302 1.00 5.31 C ATOM 0 H LEU A 6 -0.866 5.477 -3.787 1.00 51.53 H new ATOM 0 HA LEU A 6 -3.335 6.352 -4.775 1.00 4.40 H new ATOM 0 HB2 LEU A 6 -2.594 4.566 -2.968 1.00 31.01 H new ATOM 0 HB3 LEU A 6 -2.804 5.897 -1.847 1.00 31.01 H new ATOM 0 HG LEU A 6 -5.153 5.914 -3.361 1.00 35.04 H new ATOM 0 HD11 LEU A 6 -5.982 3.601 -3.183 1.00 52.40 H new ATOM 0 HD12 LEU A 6 -4.591 3.721 -4.287 1.00 52.40 H new ATOM 0 HD13 LEU A 6 -4.371 3.070 -2.645 1.00 52.40 H new ATOM 0 HD21 LEU A 6 -6.191 5.136 -1.264 1.00 5.31 H new ATOM 0 HD22 LEU A 6 -4.588 4.666 -0.651 1.00 5.31 H new ATOM 0 HD23 LEU A 6 -4.953 6.379 -0.966 1.00 5.31 H new ATOM 89 N ALA A 7 -1.885 8.398 -2.644 1.00 71.14 N ATOM 90 CA ALA A 7 -1.922 9.753 -2.108 1.00 75.31 C ATOM 91 C ALA A 7 -1.779 10.787 -3.219 1.00 42.22 C ATOM 92 O ALA A 7 -2.373 11.864 -3.160 1.00 60.13 O ATOM 93 CB ALA A 7 -0.829 9.939 -1.067 1.00 21.53 C ATOM 0 H ALA A 7 -1.053 7.866 -2.388 1.00 71.14 H new ATOM 0 HA ALA A 7 -2.891 9.902 -1.632 1.00 75.31 H new ATOM 0 HB1 ALA A 7 -0.869 10.955 -0.675 1.00 21.53 H new ATOM 0 HB2 ALA A 7 -0.978 9.230 -0.252 1.00 21.53 H new ATOM 0 HB3 ALA A 7 0.144 9.765 -1.526 1.00 21.53 H new ATOM 99 N LYS A 8 -0.986 10.454 -4.232 1.00 4.40 N ATOM 100 CA LYS A 8 -0.763 11.354 -5.358 1.00 34.21 C ATOM 101 C LYS A 8 -2.080 11.697 -6.048 1.00 64.54 C ATOM 102 O LYS A 8 -2.214 12.757 -6.659 1.00 70.13 O ATOM 103 CB LYS A 8 0.201 10.719 -6.362 1.00 22.51 C ATOM 104 CG LYS A 8 1.639 11.179 -6.199 1.00 24.25 C ATOM 105 CD LYS A 8 2.113 11.967 -7.408 1.00 65.10 C ATOM 106 CE LYS A 8 3.352 12.789 -7.087 1.00 64.20 C ATOM 107 NZ LYS A 8 3.912 13.446 -8.301 1.00 21.53 N ATOM 0 H LYS A 8 -0.487 9.567 -4.296 1.00 4.40 H new ATOM 0 HA LYS A 8 -0.323 12.274 -4.974 1.00 34.21 H new ATOM 0 HB2 LYS A 8 0.161 9.635 -6.256 1.00 22.51 H new ATOM 0 HB3 LYS A 8 -0.134 10.953 -7.373 1.00 22.51 H new ATOM 0 HG2 LYS A 8 1.725 11.796 -5.305 1.00 24.25 H new ATOM 0 HG3 LYS A 8 2.284 10.313 -6.052 1.00 24.25 H new ATOM 0 HD2 LYS A 8 2.332 11.282 -8.227 1.00 65.10 H new ATOM 0 HD3 LYS A 8 1.315 12.627 -7.749 1.00 65.10 H new ATOM 0 HE2 LYS A 8 3.102 13.548 -6.346 1.00 64.20 H new ATOM 0 HE3 LYS A 8 4.110 12.145 -6.641 1.00 64.20 H new ATOM 0 HZ1 LYS A 8 4.755 13.996 -8.040 1.00 21.53 H new ATOM 0 HZ2 LYS A 8 4.174 12.721 -8.999 1.00 21.53 H new ATOM 0 HZ3 LYS A 8 3.198 14.080 -8.713 1.00 21.53 H new ATOM 121 N VAL A 9 -3.049 10.793 -5.946 1.00 53.02 N ATOM 122 CA VAL A 9 -4.356 11.001 -6.559 1.00 1.24 C ATOM 123 C VAL A 9 -5.104 12.144 -5.882 1.00 34.24 C ATOM 124 O VAL A 9 -5.900 12.839 -6.513 1.00 62.32 O ATOM 125 CB VAL A 9 -5.217 9.726 -6.490 1.00 53.15 C ATOM 126 CG1 VAL A 9 -6.536 9.933 -7.220 1.00 21.31 C ATOM 127 CG2 VAL A 9 -4.459 8.540 -7.068 1.00 13.23 C ATOM 0 H VAL A 9 -2.954 9.910 -5.445 1.00 53.02 H new ATOM 0 HA VAL A 9 -4.179 11.255 -7.604 1.00 1.24 H new ATOM 0 HB VAL A 9 -5.437 9.513 -5.444 1.00 53.15 H new ATOM 0 HG11 VAL A 9 -7.131 9.022 -7.161 1.00 21.31 H new ATOM 0 HG12 VAL A 9 -7.083 10.755 -6.757 1.00 21.31 H new ATOM 0 HG13 VAL A 9 -6.340 10.171 -8.265 1.00 21.31 H new ATOM 0 HG21 VAL A 9 -5.082 7.647 -7.011 1.00 13.23 H new ATOM 0 HG22 VAL A 9 -4.207 8.741 -8.109 1.00 13.23 H new ATOM 0 HG23 VAL A 9 -3.544 8.380 -6.498 1.00 13.23 H new