USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 86 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 7 LYS NZ :NH3+ 167:sc= -0.0184 (180deg=-0.22) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0241 (180deg=-0.313) USER MOD ----------------------------------------------------------------- ATOM 61 N ILE A 5 -1.990 -1.469 4.730 1.00 0.00 N ATOM 62 CA ILE A 5 -1.684 -2.856 5.030 1.00 0.00 C ATOM 63 C ILE A 5 -1.529 -3.041 6.539 1.00 0.00 C ATOM 64 O ILE A 5 -1.928 -4.072 7.083 1.00 0.00 O ATOM 65 CB ILE A 5 -0.406 -3.258 4.285 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.664 -3.210 2.774 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.049 -4.659 4.710 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.606 -3.492 1.968 1.00 0.00 C ATOM 0 HA ILE A 5 -2.499 -3.500 4.698 1.00 0.00 H new ATOM 0 HB ILE A 5 0.390 -2.557 4.536 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.429 -3.941 2.513 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.055 -2.229 2.504 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.957 -4.926 4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.248 -4.667 5.782 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.735 -5.381 4.481 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.378 -3.448 0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.363 -2.745 2.208 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.983 -4.484 2.218 1.00 0.00 H new ATOM 80 N VAL A 6 -0.954 -2.048 7.224 1.00 0.00 N ATOM 81 CA VAL A 6 -0.761 -2.112 8.669 1.00 0.00 C ATOM 82 C VAL A 6 -2.105 -2.195 9.387 1.00 0.00 C ATOM 83 O VAL A 6 -2.211 -2.847 10.421 1.00 0.00 O ATOM 84 CB VAL A 6 0.028 -0.887 9.148 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.249 -0.941 10.659 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.393 -0.832 8.459 1.00 0.00 C ATOM 0 H VAL A 6 -0.614 -1.188 6.795 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.192 -3.011 8.906 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.553 0.000 8.896 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.811 -0.062 10.976 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.715 -0.959 11.167 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.809 -1.841 10.913 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.942 0.042 8.808 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.957 -1.734 8.697 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.254 -0.765 7.380 1.00 0.00 H new ATOM 96 N LYS A 7 -3.138 -1.539 8.848 1.00 0.00 N ATOM 97 CA LYS A 7 -4.472 -1.591 9.433 1.00 0.00 C ATOM 98 C LYS A 7 -5.043 -3.008 9.394 1.00 0.00 C ATOM 99 O LYS A 7 -5.882 -3.351 10.228 1.00 0.00 O ATOM 100 CB LYS A 7 -5.398 -0.601 8.716 1.00 0.00 C ATOM 101 CG LYS A 7 -5.506 0.718 9.487 1.00 0.00 C ATOM 102 CD LYS A 7 -4.183 1.490 9.510 1.00 0.00 C ATOM 103 CE LYS A 7 -4.337 2.809 10.269 1.00 0.00 C ATOM 104 NZ LYS A 7 -4.686 2.590 11.688 1.00 0.00 N ATOM 0 H LYS A 7 -3.071 -0.967 8.007 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.399 -1.303 10.482 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.020 -0.408 7.712 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.389 -1.042 8.604 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.278 1.339 9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.822 0.513 10.510 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.410 0.882 9.981 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.855 1.688 8.490 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.407 3.374 10.207 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.110 3.413 9.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.567 3.478 12.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.675 2.276 11.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.062 1.862 12.091 1.00 0.00 H new ATOM 118 N LYS A 8 -4.601 -3.833 8.439 1.00 0.00 N ATOM 119 CA LYS A 8 -5.043 -5.220 8.355 1.00 0.00 C ATOM 120 C LYS A 8 -4.359 -6.055 9.434 1.00 0.00 C ATOM 121 O LYS A 8 -4.932 -7.034 9.909 1.00 0.00 O ATOM 122 CB LYS A 8 -4.710 -5.796 6.975 1.00 0.00 C ATOM 123 CG LYS A 8 -5.194 -4.912 5.824 1.00 0.00 C ATOM 124 CD LYS A 8 -6.707 -4.669 5.887 1.00 0.00 C ATOM 125 CE LYS A 8 -7.162 -3.813 4.704 1.00 0.00 C ATOM 126 NZ LYS A 8 -6.924 -4.487 3.416 1.00 0.00 N ATOM 0 H LYS A 8 -3.937 -3.559 7.715 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.122 -5.251 8.507 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.631 -5.929 6.894 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.161 -6.784 6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.671 -3.956 5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.941 -5.382 4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.235 -5.623 5.878 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.963 -4.172 6.823 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.224 -3.588 4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.632 -2.861 4.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.463 -4.006 2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.910 -4.453 3.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.231 -5.479 3.481 1.00 0.00 H new ATOM 140 N VAL A 9 -3.137 -5.671 9.823 1.00 0.00 N ATOM 141 CA VAL A 9 -2.383 -6.383 10.847 1.00 0.00 C ATOM 142 C VAL A 9 -2.935 -6.030 12.226 1.00 0.00 C ATOM 143 O VAL A 9 -3.079 -6.908 13.076 1.00 0.00 O ATOM 144 CB VAL A 9 -0.900 -6.009 10.743 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.095 -6.661 11.866 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.338 -6.469 9.398 1.00 0.00 C ATOM 0 H VAL A 9 -2.651 -4.862 9.436 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.482 -7.458 10.699 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.819 -4.925 10.829 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.954 -6.381 11.771 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.475 -6.323 12.830 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.189 -7.745 11.799 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.716 -6.199 9.333 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.442 -7.551 9.311 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.887 -5.986 8.590 1.00 0.00 H new ATOM 156 N VAL A 10 -3.250 -4.751 12.452 1.00 0.00 N ATOM 157 CA VAL A 10 -3.831 -4.299 13.708 1.00 0.00 C ATOM 158 C VAL A 10 -5.260 -4.819 13.835 1.00 0.00 C ATOM 159 O VAL A 10 -5.737 -5.042 14.946 1.00 0.00 O ATOM 160 CB VAL A 10 -3.800 -2.768 13.755 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.519 -2.232 14.994 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.351 -2.276 13.790 1.00 0.00 C ATOM 0 H VAL A 10 -3.108 -4.007 11.769 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.252 -4.688 14.546 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.308 -2.404 12.862 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.478 -1.143 14.996 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.560 -2.556 14.979 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.032 -2.615 15.891 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.337 -1.187 13.823 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.853 -2.672 14.675 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.829 -2.618 12.896 1.00 0.00 H new ATOM 172 N GLY A 11 -5.950 -5.018 12.709 1.00 0.00 N ATOM 173 CA GLY A 11 -7.317 -5.522 12.715 1.00 0.00 C ATOM 174 C GLY A 11 -7.383 -6.931 13.303 1.00 0.00 C ATOM 175 O GLY A 11 -8.401 -7.309 13.881 1.00 0.00 O ATOM 0 H GLY A 11 -5.577 -4.835 11.778 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.952 -4.853 13.296 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.709 -5.531 11.698 1.00 0.00 H new ATOM 179 N ALA A 12 -6.306 -7.712 13.158 1.00 0.00 N ATOM 180 CA ALA A 12 -6.235 -9.054 13.708 1.00 0.00 C ATOM 181 C ALA A 12 -6.137 -9.010 15.235 1.00 0.00 C ATOM 182 O ALA A 12 -6.556 -9.946 15.910 1.00 0.00 O ATOM 183 CB ALA A 12 -5.023 -9.772 13.118 1.00 0.00 C ATOM 0 H ALA A 12 -5.466 -7.425 12.656 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.144 -9.596 13.447 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.963 -10.781 13.527 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.124 -9.825 12.034 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.116 -9.223 13.372 1.00 0.00 H new ATOM 189 N LEU A 13 -5.583 -7.918 15.773 1.00 0.00 N ATOM 190 CA LEU A 13 -5.459 -7.706 17.209 1.00 0.00 C ATOM 191 C LEU A 13 -6.767 -7.178 17.803 1.00 0.00 C ATOM 192 O LEU A 13 -6.826 -6.869 18.991 1.00 0.00 O ATOM 193 CB LEU A 13 -4.312 -6.731 17.495 1.00 0.00 C ATOM 194 CG LEU A 13 -2.997 -7.141 16.826 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.932 -6.091 17.132 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.516 -8.501 17.335 1.00 0.00 C ATOM 0 H LEU A 13 -5.206 -7.153 15.214 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.240 -8.664 17.680 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.594 -5.736 17.150 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.160 -6.664 18.572 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.167 -7.215 15.752 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.993 -6.377 16.659 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.253 -5.124 16.746 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.788 -6.022 18.210 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.581 -8.764 16.841 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.356 -8.451 18.412 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.268 -9.259 17.115 1.00 0.00 H new ATOM 208 N GLY A 14 -7.816 -7.068 16.981 1.00 0.00 N ATOM 209 CA GLY A 14 -9.104 -6.538 17.408 1.00 0.00 C ATOM 210 C GLY A 14 -9.118 -5.008 17.387 1.00 0.00 C ATOM 211 O GLY A 14 -10.085 -4.395 17.830 1.00 0.00 O ATOM 0 H GLY A 14 -7.790 -7.346 16.000 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.889 -6.919 16.755 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.328 -6.891 18.415 1.00 0.00 H new