USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 4.018 -1.052 -2.205 1.00 0.00 N ATOM 19 CA LYS A 2 5.116 -2.001 -2.276 1.00 0.00 C ATOM 20 C LYS A 2 6.168 -1.638 -1.226 1.00 0.00 C ATOM 21 O LYS A 2 6.964 -2.484 -0.821 1.00 0.00 O ATOM 22 CB LYS A 2 5.669 -2.074 -3.701 1.00 0.00 C ATOM 23 CG LYS A 2 6.502 -3.342 -3.901 1.00 0.00 C ATOM 24 CD LYS A 2 6.737 -3.614 -5.389 1.00 0.00 C ATOM 25 CE LYS A 2 8.012 -4.432 -5.601 1.00 0.00 C ATOM 26 NZ LYS A 2 8.938 -3.722 -6.513 1.00 0.00 N ATOM 0 HA LYS A 2 4.766 -3.006 -2.042 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.846 -2.059 -4.416 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.283 -1.196 -3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.460 -3.237 -3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.992 -4.192 -3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.883 -4.150 -5.804 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.813 -2.669 -5.928 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.501 -4.610 -4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.760 -5.408 -6.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.798 -4.291 -6.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.475 -3.575 -7.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.192 -2.801 -6.102 1.00 0.00 H new ATOM 39 N THR A 3 6.137 -0.378 -0.816 1.00 0.00 N ATOM 40 CA THR A 3 7.078 0.107 0.179 1.00 0.00 C ATOM 41 C THR A 3 6.742 -0.468 1.557 1.00 0.00 C ATOM 42 O THR A 3 7.627 -0.645 2.393 1.00 0.00 O ATOM 43 CB THR A 3 7.062 1.636 0.139 1.00 0.00 C ATOM 44 OG1 THR A 3 7.358 1.951 -1.219 1.00 0.00 O ATOM 45 CG2 THR A 3 8.220 2.255 0.925 1.00 0.00 C ATOM 0 H THR A 3 5.476 0.321 -1.155 1.00 0.00 H new ATOM 0 HA THR A 3 8.092 -0.228 -0.040 1.00 0.00 H new ATOM 0 HB THR A 3 6.116 1.999 0.540 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.366 2.924 -1.335 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.161 3.342 0.864 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.158 1.946 1.968 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.167 1.919 0.503 1.00 0.00 H new ATOM 53 N ASP A 4 5.461 -0.743 1.751 1.00 0.00 N ATOM 54 CA ASP A 4 4.996 -1.294 3.012 1.00 0.00 C ATOM 55 C ASP A 4 5.171 -2.814 2.995 1.00 0.00 C ATOM 56 O ASP A 4 5.232 -3.447 4.048 1.00 0.00 O ATOM 57 CB ASP A 4 3.513 -0.992 3.233 1.00 0.00 C ATOM 58 CG ASP A 4 2.950 -1.461 4.576 1.00 0.00 C ATOM 59 OD1 ASP A 4 3.464 -1.101 5.645 1.00 0.00 O ATOM 60 OD2 ASP A 4 1.925 -2.241 4.495 1.00 0.00 O ATOM 0 H ASP A 4 4.730 -0.594 1.055 1.00 0.00 H new ATOM 0 HA ASP A 4 5.579 -0.840 3.813 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.360 0.084 3.148 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.939 -1.459 2.433 1.00 0.00 H new ATOM 66 N SER A 5 5.247 -3.356 1.788 1.00 0.00 N ATOM 67 CA SER A 5 5.413 -4.789 1.620 1.00 0.00 C ATOM 68 C SER A 5 6.820 -5.207 2.053 1.00 0.00 C ATOM 69 O SER A 5 7.068 -6.381 2.321 1.00 0.00 O ATOM 70 CB SER A 5 5.158 -5.207 0.171 1.00 0.00 C ATOM 71 OG SER A 5 3.936 -5.928 0.031 1.00 0.00 O ATOM 0 H SER A 5 5.197 -2.828 0.917 1.00 0.00 H new ATOM 0 HA SER A 5 4.681 -5.294 2.250 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.131 -4.321 -0.463 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.985 -5.824 -0.179 1.00 0.00 H new ATOM 0 HG SER A 5 3.808 -6.176 -0.909 1.00 0.00 H new ATOM 77 N PHE A 6 7.705 -4.222 2.108 1.00 0.00 N ATOM 78 CA PHE A 6 9.080 -4.472 2.503 1.00 0.00 C ATOM 79 C PHE A 6 9.145 -5.093 3.900 1.00 0.00 C ATOM 80 O PHE A 6 10.140 -5.722 4.258 1.00 0.00 O ATOM 81 CB PHE A 6 9.793 -3.118 2.526 1.00 0.00 C ATOM 82 CG PHE A 6 10.664 -2.852 1.297 1.00 0.00 C ATOM 83 CD1 PHE A 6 10.107 -2.341 0.166 1.00 0.00 C ATOM 84 CD2 PHE A 6 11.996 -3.127 1.335 1.00 0.00 C ATOM 85 CE1 PHE A 6 10.916 -2.094 -0.974 1.00 0.00 C ATOM 86 CE2 PHE A 6 12.804 -2.880 0.195 1.00 0.00 C ATOM 87 CZ PHE A 6 12.248 -2.369 -0.936 1.00 0.00 C ATOM 0 H PHE A 6 7.496 -3.249 1.885 1.00 0.00 H new ATOM 0 HA PHE A 6 9.547 -5.166 1.804 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.047 -2.328 2.608 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.416 -3.062 3.419 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.050 -2.123 0.135 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.438 -3.533 2.233 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.474 -1.688 -1.872 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.861 -3.098 0.226 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.863 -2.182 -1.804 1.00 0.00 H new ATOM 97 N VAL A 7 8.071 -4.895 4.651 1.00 0.00 N ATOM 98 CA VAL A 7 7.994 -5.428 6.000 1.00 0.00 C ATOM 99 C VAL A 7 8.100 -6.953 5.949 1.00 0.00 C ATOM 100 O VAL A 7 8.465 -7.587 6.938 1.00 0.00 O ATOM 101 CB VAL A 7 6.713 -4.941 6.682 1.00 0.00 C ATOM 102 CG1 VAL A 7 6.524 -5.618 8.041 1.00 0.00 C ATOM 103 CG2 VAL A 7 6.713 -3.417 6.824 1.00 0.00 C ATOM 0 H VAL A 7 7.248 -4.373 4.351 1.00 0.00 H new ATOM 0 HA VAL A 7 8.827 -5.064 6.602 1.00 0.00 H new ATOM 0 HB VAL A 7 5.870 -5.219 6.049 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.607 -5.254 8.504 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.458 -6.697 7.904 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.372 -5.385 8.685 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.792 -3.097 7.311 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.568 -3.108 7.425 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.779 -2.960 5.837 1.00 0.00 H new ATOM 113 N GLY A 8 7.776 -7.498 4.786 1.00 0.00 N ATOM 114 CA GLY A 8 7.831 -8.937 4.592 1.00 0.00 C ATOM 115 C GLY A 8 9.228 -9.479 4.902 1.00 0.00 C ATOM 116 O GLY A 8 9.401 -10.680 5.103 1.00 0.00 O ATOM 0 H GLY A 8 7.474 -6.969 3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.098 -9.423 5.236 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.563 -9.179 3.564 1.00 0.00 H new ATOM 120 N LEU A 9 10.188 -8.567 4.930 1.00 0.00 N ATOM 121 CA LEU A 9 11.565 -8.938 5.211 1.00 0.00 C ATOM 122 C LEU A 9 11.690 -9.338 6.682 1.00 0.00 C ATOM 123 O LEU A 9 12.610 -10.064 7.056 1.00 0.00 O ATOM 124 CB LEU A 9 12.518 -7.816 4.795 1.00 0.00 C ATOM 125 CG LEU A 9 13.946 -7.914 5.337 1.00 0.00 C ATOM 126 CD1 LEU A 9 14.969 -7.607 4.242 1.00 0.00 C ATOM 127 CD2 LEU A 9 14.130 -7.017 6.562 1.00 0.00 C ATOM 0 H LEU A 9 10.040 -7.572 4.763 1.00 0.00 H new ATOM 0 HA LEU A 9 11.855 -9.806 4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 9 12.565 -7.791 3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.092 -6.866 5.118 1.00 0.00 H new ATOM 0 HG LEU A 9 14.119 -8.940 5.661 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.976 -7.683 4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.855 -8.321 3.427 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.807 -6.597 3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.153 -7.105 6.927 1.00 0.00 H new ATOM 0 HD22 LEU A 9 13.931 -5.981 6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.437 -7.324 7.345 1.00 0.00 H new ATOM 139 N MET A 10 10.752 -8.847 7.478 1.00 0.00 N ATOM 140 CA MET A 10 10.746 -9.144 8.901 1.00 0.00 C ATOM 141 C MET A 10 10.308 -10.587 9.157 1.00 0.00 C ATOM 142 O MET A 10 11.102 -11.515 9.012 1.00 0.00 O ATOM 143 CB MET A 10 9.792 -8.186 9.618 1.00 0.00 C ATOM 144 CG MET A 10 10.454 -7.580 10.857 1.00 0.00 C ATOM 145 SD MET A 10 9.866 -5.914 11.110 1.00 0.00 S ATOM 146 CE MET A 10 9.950 -5.822 12.891 1.00 0.00 C ATOM 0 H MET A 10 9.990 -8.245 7.165 1.00 0.00 H new ATOM 0 HA MET A 10 11.758 -9.018 9.284 1.00 0.00 H new ATOM 0 HB2 MET A 10 9.490 -7.391 8.937 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.886 -8.718 9.909 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.232 -8.190 11.733 1.00 0.00 H new ATOM 0 HG3 MET A 10 11.537 -7.578 10.736 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.615 -4.839 13.221 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.308 -6.589 13.326 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.978 -5.983 13.216 1.00 0.00 H new