USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 62 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 6 THR OG1 : rot -9:sc= 0.188 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.273 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.396 3.068 1.775 1.00 0.00 N ATOM 23 CA GLU A 2 0.646 2.489 0.457 1.00 0.00 C ATOM 24 C GLU A 2 0.139 1.055 0.377 1.00 0.00 C ATOM 25 O GLU A 2 0.219 0.305 1.346 1.00 0.00 O ATOM 26 CB GLU A 2 2.152 2.491 0.127 1.00 0.00 C ATOM 27 CG GLU A 2 3.031 3.201 1.143 1.00 0.00 C ATOM 28 CD GLU A 2 3.105 4.697 0.913 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.344 5.109 -0.243 1.00 0.00 O ATOM 30 OE2 GLU A 2 2.923 5.458 1.887 1.00 0.00 O ATOM 0 HA GLU A 2 0.110 3.106 -0.264 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.490 1.459 0.035 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.295 2.961 -0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.646 3.011 2.145 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.036 2.782 1.103 1.00 0.00 H new ATOM 37 N ASP A 3 -0.337 0.657 -0.796 1.00 0.00 N ATOM 38 CA ASP A 3 -0.782 -0.713 -0.982 1.00 0.00 C ATOM 39 C ASP A 3 0.449 -1.596 -0.972 1.00 0.00 C ATOM 40 O ASP A 3 0.436 -2.703 -0.439 1.00 0.00 O ATOM 41 CB ASP A 3 -1.559 -0.874 -2.291 1.00 0.00 C ATOM 42 CG ASP A 3 -0.840 -0.249 -3.470 1.00 0.00 C ATOM 43 OD1 ASP A 3 0.038 -0.919 -4.053 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.155 0.911 -3.810 1.00 0.00 O ATOM 0 H ASP A 3 -0.423 1.254 -1.619 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.463 -0.997 -0.180 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.719 -1.934 -2.487 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.543 -0.417 -2.185 1.00 0.00 H new ATOM 49 N GLY A 4 1.538 -1.054 -1.510 1.00 0.00 N ATOM 50 CA GLY A 4 2.792 -1.764 -1.491 1.00 0.00 C ATOM 51 C GLY A 4 3.209 -2.000 -0.064 1.00 0.00 C ATOM 52 O GLY A 4 3.822 -3.017 0.264 1.00 0.00 O ATOM 0 H GLY A 4 1.568 -0.137 -1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.693 -2.715 -2.015 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.556 -1.190 -2.015 1.00 0.00 H new ATOM 56 N ARG A 5 2.829 -1.055 0.795 1.00 0.00 N ATOM 57 CA ARG A 5 3.113 -1.153 2.208 1.00 0.00 C ATOM 58 C ARG A 5 2.430 -2.405 2.741 1.00 0.00 C ATOM 59 O ARG A 5 2.982 -3.132 3.567 1.00 0.00 O ATOM 60 CB ARG A 5 2.656 0.124 2.933 1.00 0.00 C ATOM 61 CG ARG A 5 2.127 -0.085 4.344 1.00 0.00 C ATOM 62 CD ARG A 5 3.165 0.292 5.390 1.00 0.00 C ATOM 63 NE ARG A 5 2.870 -0.304 6.692 1.00 0.00 N ATOM 64 CZ ARG A 5 3.362 0.150 7.843 1.00 0.00 C ATOM 65 NH1 ARG A 5 4.173 1.201 7.859 1.00 0.00 N ATOM 66 NH2 ARG A 5 3.042 -0.450 8.982 1.00 0.00 N ATOM 0 H ARG A 5 2.321 -0.212 0.525 1.00 0.00 H new ATOM 0 HA ARG A 5 4.185 -1.239 2.386 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.495 0.818 2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.878 0.602 2.338 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.228 0.514 4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.839 -1.128 4.475 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.151 -0.033 5.057 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.204 1.377 5.488 1.00 0.00 H new ATOM 0 HE ARG A 5 2.251 -1.115 6.720 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.423 1.666 6.986 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.546 1.544 8.744 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.420 -1.258 8.975 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.418 -0.103 9.864 1.00 0.00 H new ATOM 80 N THR A 6 1.238 -2.653 2.208 1.00 0.00 N ATOM 81 CA THR A 6 0.441 -3.822 2.551 1.00 0.00 C ATOM 82 C THR A 6 -0.822 -3.836 1.694 1.00 0.00 C ATOM 83 O THR A 6 -1.766 -3.096 1.959 1.00 0.00 O ATOM 84 CB THR A 6 0.074 -3.835 4.042 1.00 0.00 C ATOM 85 OG1 THR A 6 1.235 -3.847 4.852 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.765 -5.030 4.438 1.00 0.00 C ATOM 0 H THR A 6 0.796 -2.043 1.521 1.00 0.00 H new ATOM 0 HA THR A 6 1.032 -4.716 2.353 1.00 0.00 H new ATOM 0 HB THR A 6 -0.507 -2.926 4.200 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.025 -3.990 4.290 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.990 -4.980 5.503 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.695 -5.026 3.870 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.215 -5.947 4.226 1.00 0.00 H new ATOM 94 N LEU A 7 -0.809 -4.664 0.646 1.00 0.00 N ATOM 95 CA LEU A 7 -1.931 -4.774 -0.296 1.00 0.00 C ATOM 96 C LEU A 7 -3.275 -4.442 0.342 1.00 0.00 C ATOM 97 O LEU A 7 -3.642 -5.000 1.375 1.00 0.00 O ATOM 98 CB LEU A 7 -1.994 -6.178 -0.894 1.00 0.00 C ATOM 99 CG LEU A 7 -1.673 -7.318 0.078 1.00 0.00 C ATOM 100 CD1 LEU A 7 -2.952 -7.945 0.610 1.00 0.00 C ATOM 101 CD2 LEU A 7 -0.805 -8.367 -0.600 1.00 0.00 C ATOM 0 H LEU A 7 -0.024 -5.276 0.425 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.744 -4.039 -1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.993 -6.338 -1.299 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.299 -6.230 -1.732 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.119 -6.905 0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.702 -8.752 1.298 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.537 -7.189 1.134 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.535 -8.343 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.587 -9.169 0.105 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.333 -8.775 -1.462 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.128 -7.910 -0.930 1.00 0.00 H new ATOM 113 N SER A 8 -4.007 -3.530 -0.300 1.00 0.00 N ATOM 114 CA SER A 8 -5.323 -3.108 0.173 1.00 0.00 C ATOM 115 C SER A 8 -5.353 -2.967 1.691 1.00 0.00 C ATOM 116 O SER A 8 -6.372 -3.232 2.330 1.00 0.00 O ATOM 117 CB SER A 8 -6.386 -4.109 -0.270 1.00 0.00 C ATOM 118 OG SER A 8 -6.519 -4.123 -1.681 1.00 0.00 O ATOM 0 H SER A 8 -3.705 -3.067 -1.157 1.00 0.00 H new ATOM 0 HA SER A 8 -5.534 -2.132 -0.264 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.121 -5.106 0.083 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.343 -3.854 0.186 1.00 0.00 H new ATOM 0 HG SER A 8 -7.205 -4.774 -1.938 1.00 0.00 H new ATOM 124 N ASP A 9 -4.224 -2.571 2.263 1.00 0.00 N ATOM 125 CA ASP A 9 -4.116 -2.420 3.706 1.00 0.00 C ATOM 126 C ASP A 9 -3.362 -1.155 4.082 1.00 0.00 C ATOM 127 O ASP A 9 -3.924 -0.234 4.673 1.00 0.00 O ATOM 128 CB ASP A 9 -3.395 -3.625 4.288 1.00 0.00 C ATOM 129 CG ASP A 9 -4.277 -4.449 5.206 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.203 -5.115 4.699 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.039 -4.428 6.432 1.00 0.00 O ATOM 0 H ASP A 9 -3.371 -2.349 1.750 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.125 -2.348 4.113 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.035 -4.255 3.475 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.519 -3.287 4.841 1.00 0.00 H new ATOM 136 N TYR A 10 -2.081 -1.127 3.728 1.00 0.00 N ATOM 137 CA TYR A 10 -1.224 0.014 4.013 1.00 0.00 C ATOM 138 C TYR A 10 -0.862 0.054 5.493 1.00 0.00 C ATOM 139 O TYR A 10 -0.916 -1.011 6.144 1.00 0.00 O ATOM 140 CB TYR A 10 -1.909 1.324 3.612 1.00 0.00 C ATOM 141 CG TYR A 10 -2.382 1.384 2.170 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.854 0.255 1.500 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.363 2.589 1.481 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.289 0.336 0.193 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.795 2.673 0.173 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.256 1.545 -0.466 1.00 0.00 C ATOM 147 OH TYR A 10 -3.690 1.627 -1.770 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.526 1.151 5.990 1.00 0.00 O ATOM 0 H TYR A 10 -1.612 -1.890 3.239 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.312 -0.097 3.427 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.766 1.484 4.267 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.216 2.147 3.786 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.879 -0.696 2.012 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.003 3.478 1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.654 -0.546 -0.312 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.771 3.620 -0.347 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.601 2.550 -2.087 1.00 0.00 H new