USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 69 hydrogens (39 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 A2G O3 : rot 108:sc= 0.232 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.268 USER MOD Single : A 10 A2G O3 : rot 110:sc= 0.342 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.304 USER MOD Single : A 13 A2G O3 : rot 105:sc= 0.303 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.295 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -12.593 -23.908 -51.325 1.00 0.00 C HETATM 2 O ACE A 0 -11.820 -23.402 -50.510 1.00 0.00 O HETATM 3 CH3 ACE A 0 -13.265 -25.251 -51.116 1.00 0.00 C HETATM 0 H1 ACE A 0 -14.347 -25.121 -51.121 1.00 0.00 H new HETATM 0 H2 ACE A 0 -12.977 -25.931 -51.918 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.954 -25.668 -50.158 1.00 0.00 H new ATOM 7 N SER A 1 -12.923 -23.328 -52.481 1.00 0.00 N ATOM 8 CA SER A 1 -12.386 -22.024 -52.872 1.00 0.00 C ATOM 9 C SER A 1 -13.163 -20.888 -52.208 1.00 0.00 C ATOM 10 O SER A 1 -14.178 -21.121 -51.546 1.00 0.00 O ATOM 11 CB SER A 1 -12.446 -21.869 -54.393 1.00 0.00 C ATOM 12 OG SER A 1 -13.743 -22.181 -54.871 1.00 0.00 O ATOM 0 H SER A 1 -13.560 -23.741 -53.162 1.00 0.00 H new ATOM 0 HA SER A 1 -11.349 -21.971 -52.540 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.185 -20.848 -54.671 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.712 -22.525 -54.861 1.00 0.00 H new ATOM 17 N THR A 2 -12.679 -19.658 -52.386 1.00 0.00 N ATOM 18 CA THR A 2 -13.328 -18.486 -51.803 1.00 0.00 C ATOM 19 C THR A 2 -14.263 -17.804 -52.805 1.00 0.00 C ATOM 20 O THR A 2 -14.557 -18.349 -53.869 1.00 0.00 O ATOM 21 CB THR A 2 -12.274 -17.495 -51.315 1.00 0.00 C ATOM 22 OG1 THR A 2 -11.259 -17.354 -52.287 1.00 0.00 O ATOM 23 CG2 THR A 2 -11.608 -17.910 -50.021 1.00 0.00 C ATOM 0 H THR A 2 -11.841 -19.449 -52.929 1.00 0.00 H new ATOM 0 HA THR A 2 -13.930 -18.822 -50.959 1.00 0.00 H new ATOM 0 HB THR A 2 -12.806 -16.560 -51.141 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.871 -17.160 -49.734 1.00 0.00 H new ATOM 0 HG22 THR A 2 -12.360 -17.998 -49.237 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.113 -18.871 -50.159 1.00 0.00 H new ATOM 30 N THR A 3 -14.727 -16.607 -52.445 1.00 0.00 N ATOM 31 CA THR A 3 -15.631 -15.830 -53.279 1.00 0.00 C ATOM 32 C THR A 3 -14.873 -14.732 -54.011 1.00 0.00 C ATOM 33 O THR A 3 -13.928 -14.154 -53.471 1.00 0.00 O ATOM 34 CB THR A 3 -16.710 -15.214 -52.393 1.00 0.00 C ATOM 35 OG1 THR A 3 -16.112 -14.633 -51.248 1.00 0.00 O ATOM 36 CG2 THR A 3 -17.716 -16.226 -51.901 1.00 0.00 C ATOM 0 H THR A 3 -14.484 -16.152 -51.565 1.00 0.00 H new ATOM 0 HA THR A 3 -16.087 -16.483 -54.023 1.00 0.00 H new ATOM 0 HB THR A 3 -17.224 -14.476 -53.009 1.00 0.00 H new ATOM 0 HG21 THR A 3 -18.457 -15.728 -51.276 1.00 0.00 H new ATOM 0 HG22 THR A 3 -18.212 -16.690 -52.753 1.00 0.00 H new ATOM 0 HG23 THR A 3 -17.206 -16.992 -51.317 1.00 0.00 H new ATOM 43 N ALA A 4 -15.289 -14.442 -55.238 1.00 0.00 N ATOM 44 CA ALA A 4 -14.648 -13.411 -56.024 1.00 0.00 C ATOM 45 C ALA A 4 -15.227 -12.033 -55.692 1.00 0.00 C ATOM 46 O ALA A 4 -15.550 -11.751 -54.536 1.00 0.00 O ATOM 47 CB ALA A 4 -14.780 -13.738 -57.510 1.00 0.00 C ATOM 0 H ALA A 4 -16.067 -14.909 -55.704 1.00 0.00 H new ATOM 0 HA ALA A 4 -13.587 -13.379 -55.775 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.296 -12.959 -58.098 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -14.304 -14.697 -57.715 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.835 -13.792 -57.778 1.00 0.00 H new ATOM 53 N VAL A 5 -15.353 -11.182 -56.707 1.00 0.00 N ATOM 54 CA VAL A 5 -15.891 -9.833 -56.528 1.00 0.00 C ATOM 55 C VAL A 5 -16.655 -9.375 -57.770 1.00 0.00 C ATOM 56 O VAL A 5 -16.067 -9.409 -58.873 1.00 0.00 O ATOM 57 CB VAL A 5 -14.770 -8.811 -56.225 1.00 0.00 C ATOM 58 CG1 VAL A 5 -15.346 -7.418 -56.011 1.00 0.00 C ATOM 59 CG2 VAL A 5 -13.961 -9.243 -55.007 1.00 0.00 C ATOM 60 OXT VAL A 5 -17.834 -8.988 -57.629 1.00 0.00 O ATOM 0 H VAL A 5 -15.089 -11.403 -57.667 1.00 0.00 H new ATOM 0 HA VAL A 5 -16.572 -9.877 -55.678 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.105 -8.777 -57.088 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -14.537 -6.718 -55.800 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -15.875 -7.101 -56.910 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -16.039 -7.436 -55.170 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -13.178 -8.510 -54.812 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.618 -9.312 -54.140 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.508 -10.216 -55.198 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -13.699 -22.160 -57.178 1.00 0.00 O HETATM 72 C1 A2G A 7 -14.111 -21.450 -56.030 1.00 0.00 C HETATM 73 C2 A2G A 7 -15.640 -21.265 -56.003 1.00 0.00 C HETATM 74 N2 A2G A 7 -16.042 -20.963 -54.639 1.00 0.00 N HETATM 75 C3 A2G A 7 -16.439 -22.507 -56.459 1.00 0.00 C HETATM 76 O3 A2G A 7 -17.664 -22.063 -56.980 1.00 0.00 O HETATM 77 C4 A2G A 7 -15.720 -23.370 -57.523 1.00 0.00 C HETATM 78 O4 A2G A 7 -15.984 -22.903 -58.883 1.00 0.00 O HETATM 79 C5 A2G A 7 -14.218 -23.465 -57.222 1.00 0.00 C HETATM 80 C6 A2G A 7 -13.447 -24.277 -58.269 1.00 0.00 C HETATM 81 C7 A2G A 7 -16.890 -19.939 -54.417 1.00 0.00 C HETATM 82 O7 A2G A 7 -17.366 -19.211 -55.281 1.00 0.00 O HETATM 83 C8 A2G A 7 -17.224 -19.755 -52.938 1.00 0.00 C HETATM 0 HO4 A2G A 7 -15.274 -22.287 -59.161 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -17.661 -22.166 -57.955 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -15.687 -21.518 -53.861 1.00 0.00 H new HETATM 0 H8B A2G A 7 -17.691 -20.662 -52.555 1.00 0.00 H new HETATM 0 H8A A2G A 7 -16.309 -19.555 -52.380 1.00 0.00 H new HETATM 0 H8 A2G A 7 -17.910 -18.916 -52.822 1.00 0.00 H new HETATM 0 H5 A2G A 7 -14.099 -23.983 -56.270 1.00 0.00 H new HETATM 0 H4 A2G A 7 -16.132 -24.378 -57.466 1.00 0.00 H new HETATM 0 H3 A2G A 7 -16.563 -23.149 -55.587 1.00 0.00 H new HETATM 0 H2 A2G A 7 -15.863 -20.462 -56.705 1.00 0.00 H new HETATM 96 O A2G A 10 -10.066 -15.430 -51.842 1.00 0.00 O HETATM 97 C1 A2G A 10 -11.030 -16.014 -52.683 1.00 0.00 C HETATM 98 C2 A2G A 10 -10.530 -16.049 -54.125 1.00 0.00 C HETATM 99 N2 A2G A 10 -11.449 -16.907 -54.866 1.00 0.00 N HETATM 100 C3 A2G A 10 -9.098 -16.634 -54.252 1.00 0.00 C HETATM 101 O3 A2G A 10 -8.494 -16.091 -55.408 1.00 0.00 O HETATM 102 C4 A2G A 10 -8.168 -16.296 -53.042 1.00 0.00 C HETATM 103 O4 A2G A 10 -7.383 -15.085 -53.269 1.00 0.00 O HETATM 104 C5 A2G A 10 -8.930 -16.246 -51.699 1.00 0.00 C HETATM 105 C6 A2G A 10 -8.078 -15.721 -50.535 1.00 0.00 C HETATM 106 C7 A2G A 10 -12.236 -16.371 -55.824 1.00 0.00 C HETATM 107 O7 A2G A 10 -12.254 -15.190 -56.146 1.00 0.00 O HETATM 108 C8 A2G A 10 -13.138 -17.405 -56.504 1.00 0.00 C HETATM 0 HO4 A2G A 10 -7.849 -14.315 -52.880 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -7.784 -15.469 -55.145 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -11.497 -17.905 -54.662 1.00 0.00 H new HETATM 0 H8B A2G A 10 -12.522 -18.173 -56.973 1.00 0.00 H new HETATM 0 H8A A2G A 10 -13.789 -17.865 -55.760 1.00 0.00 H new HETATM 0 H8 A2G A 10 -13.746 -16.914 -57.264 1.00 0.00 H new HETATM 0 H5 A2G A 10 -9.207 -17.271 -51.454 1.00 0.00 H new HETATM 0 H4 A2G A 10 -7.462 -17.123 -52.965 1.00 0.00 H new HETATM 0 H3 A2G A 10 -9.209 -17.718 -54.294 1.00 0.00 H new HETATM 0 H2 A2G A 10 -10.493 -15.030 -54.509 1.00 0.00 H new HETATM 121 O A2G A 13 -17.737 -13.337 -50.230 1.00 0.00 O HETATM 122 C1 A2G A 13 -16.541 -13.309 -50.974 1.00 0.00 C HETATM 123 C2 A2G A 13 -15.435 -12.633 -50.166 1.00 0.00 C HETATM 124 N2 A2G A 13 -14.167 -12.875 -50.840 1.00 0.00 N HETATM 125 C3 A2G A 13 -15.320 -13.170 -48.720 1.00 0.00 C HETATM 126 O3 A2G A 13 -14.755 -12.153 -47.931 1.00 0.00 O HETATM 127 C4 A2G A 13 -16.676 -13.606 -48.081 1.00 0.00 C HETATM 128 O4 A2G A 13 -17.289 -12.535 -47.300 1.00 0.00 O HETATM 129 C5 A2G A 13 -17.658 -14.197 -49.119 1.00 0.00 C HETATM 130 C6 A2G A 13 -19.069 -14.429 -48.556 1.00 0.00 C HETATM 131 C7 A2G A 13 -13.326 -11.843 -51.061 1.00 0.00 C HETATM 132 O7 A2G A 13 -13.534 -10.678 -50.742 1.00 0.00 O HETATM 133 C8 A2G A 13 -12.037 -12.265 -51.770 1.00 0.00 C HETATM 0 HO4 A2G A 13 -17.924 -12.043 -47.861 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -15.450 -11.749 -47.371 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -13.917 -13.816 -51.142 1.00 0.00 H new HETATM 0 H8B A2G A 13 -11.509 -12.998 -51.160 1.00 0.00 H new HETATM 0 H8A A2G A 13 -12.281 -12.706 -52.736 1.00 0.00 H new HETATM 0 H8 A2G A 13 -11.402 -11.392 -51.920 1.00 0.00 H new HETATM 0 H5 A2G A 13 -17.265 -15.172 -49.406 1.00 0.00 H new HETATM 0 H4 A2G A 13 -16.438 -14.410 -47.385 1.00 0.00 H new HETATM 0 H3 A2G A 13 -14.705 -14.069 -48.761 1.00 0.00 H new HETATM 0 H2 A2G A 13 -15.680 -11.573 -50.103 1.00 0.00 H new