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 -6:sc= 0.298 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.677 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.574 3.301 1.744 1.00 0.00 N ATOM 23 CA GLU A 2 0.833 2.624 0.472 1.00 0.00 C ATOM 24 C GLU A 2 0.213 1.233 0.430 1.00 0.00 C ATOM 25 O GLU A 2 0.183 0.523 1.432 1.00 0.00 O ATOM 26 CB GLU A 2 2.347 2.494 0.222 1.00 0.00 C ATOM 27 CG GLU A 2 3.218 2.904 1.396 1.00 0.00 C ATOM 28 CD GLU A 2 3.466 4.399 1.449 1.00 0.00 C ATOM 29 OE1 GLU A 2 2.694 5.151 0.819 1.00 0.00 O ATOM 30 OE2 GLU A 2 4.432 4.817 2.122 1.00 0.00 O ATOM 0 HA GLU A 2 0.376 3.236 -0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.572 1.459 -0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.613 3.104 -0.642 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.743 2.586 2.324 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.174 2.384 1.333 1.00 0.00 H new ATOM 37 N ASP A 3 -0.229 0.824 -0.755 1.00 0.00 N ATOM 38 CA ASP A 3 -0.777 -0.512 -0.930 1.00 0.00 C ATOM 39 C ASP A 3 0.387 -1.480 -0.930 1.00 0.00 C ATOM 40 O ASP A 3 0.312 -2.568 -0.361 1.00 0.00 O ATOM 41 CB ASP A 3 -1.571 -0.616 -2.233 1.00 0.00 C ATOM 42 CG ASP A 3 -2.070 -2.022 -2.499 1.00 0.00 C ATOM 43 OD1 ASP A 3 -1.236 -2.903 -2.795 1.00 0.00 O ATOM 44 OD2 ASP A 3 -3.297 -2.244 -2.413 1.00 0.00 O ATOM 0 H ASP A 3 -0.218 1.395 -1.600 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.469 -0.745 -0.121 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.421 0.066 -2.192 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.943 -0.294 -3.064 1.00 0.00 H new ATOM 49 N GLY A 4 1.493 -1.036 -1.519 1.00 0.00 N ATOM 50 CA GLY A 4 2.691 -1.836 -1.517 1.00 0.00 C ATOM 51 C GLY A 4 3.129 -2.071 -0.097 1.00 0.00 C ATOM 52 O GLY A 4 3.701 -3.110 0.234 1.00 0.00 O ATOM 0 H GLY A 4 1.575 -0.138 -1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.507 -2.788 -2.015 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.480 -1.331 -2.074 1.00 0.00 H new ATOM 56 N ARG A 5 2.814 -1.095 0.754 1.00 0.00 N ATOM 57 CA ARG A 5 3.128 -1.183 2.161 1.00 0.00 C ATOM 58 C ARG A 5 2.414 -2.401 2.736 1.00 0.00 C ATOM 59 O ARG A 5 2.940 -3.101 3.600 1.00 0.00 O ATOM 60 CB ARG A 5 2.740 0.127 2.872 1.00 0.00 C ATOM 61 CG ARG A 5 2.115 -0.037 4.251 1.00 0.00 C ATOM 62 CD ARG A 5 2.971 0.603 5.333 1.00 0.00 C ATOM 63 NE ARG A 5 3.878 -0.358 5.955 1.00 0.00 N ATOM 64 CZ ARG A 5 3.510 -1.221 6.899 1.00 0.00 C ATOM 65 NH1 ARG A 5 2.256 -1.248 7.332 1.00 0.00 N ATOM 66 NH2 ARG A 5 4.399 -2.062 7.411 1.00 0.00 N ATOM 0 H ARG A 5 2.339 -0.234 0.482 1.00 0.00 H new ATOM 0 HA ARG A 5 4.199 -1.312 2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.632 0.746 2.968 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.041 0.671 2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.123 0.414 4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.985 -1.097 4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.549 1.420 4.901 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.325 1.038 6.096 1.00 0.00 H new ATOM 0 HE ARG A 5 4.851 -0.368 5.648 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.568 -0.605 6.941 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.981 -1.912 8.056 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.364 -2.047 7.081 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.117 -2.724 8.135 1.00 0.00 H new ATOM 80 N THR A 6 1.223 -2.657 2.197 1.00 0.00 N ATOM 81 CA THR A 6 0.408 -3.799 2.583 1.00 0.00 C ATOM 82 C THR A 6 -0.841 -3.854 1.703 1.00 0.00 C ATOM 83 O THR A 6 -1.779 -3.083 1.892 1.00 0.00 O ATOM 84 CB THR A 6 0.018 -3.733 4.067 1.00 0.00 C ATOM 85 OG1 THR A 6 1.165 -3.778 4.896 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.892 -4.863 4.499 1.00 0.00 C ATOM 0 H THR A 6 0.798 -2.073 1.477 1.00 0.00 H new ATOM 0 HA THR A 6 0.994 -4.707 2.439 1.00 0.00 H new ATOM 0 HB THR A 6 -0.514 -2.788 4.177 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.960 -3.943 4.346 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.128 -4.755 5.558 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.813 -4.831 3.917 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.391 -5.817 4.334 1.00 0.00 H new ATOM 94 N LEU A 7 -0.824 -4.757 0.721 1.00 0.00 N ATOM 95 CA LEU A 7 -1.931 -4.918 -0.230 1.00 0.00 C ATOM 96 C LEU A 7 -3.291 -4.571 0.372 1.00 0.00 C ATOM 97 O LEU A 7 -3.663 -5.074 1.432 1.00 0.00 O ATOM 98 CB LEU A 7 -1.969 -6.347 -0.767 1.00 0.00 C ATOM 99 CG LEU A 7 -1.592 -7.433 0.244 1.00 0.00 C ATOM 100 CD1 LEU A 7 -2.486 -8.652 0.080 1.00 0.00 C ATOM 101 CD2 LEU A 7 -0.128 -7.819 0.089 1.00 0.00 C ATOM 0 H LEU A 7 -0.046 -5.397 0.561 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.741 -4.215 -1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.973 -6.552 -1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.293 -6.416 -1.619 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.739 -7.034 1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.202 -9.412 0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.525 -8.365 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.373 -9.053 -0.927 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.123 -8.592 0.815 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.044 -8.198 -0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.499 -6.944 0.259 1.00 0.00 H new ATOM 113 N SER A 8 -4.029 -3.714 -0.334 1.00 0.00 N ATOM 114 CA SER A 8 -5.361 -3.285 0.089 1.00 0.00 C ATOM 115 C SER A 8 -5.444 -3.083 1.599 1.00 0.00 C ATOM 116 O SER A 8 -6.480 -3.337 2.212 1.00 0.00 O ATOM 117 CB SER A 8 -6.405 -4.311 -0.347 1.00 0.00 C ATOM 118 OG SER A 8 -6.494 -4.383 -1.759 1.00 0.00 O ATOM 0 H SER A 8 -3.721 -3.299 -1.213 1.00 0.00 H new ATOM 0 HA SER A 8 -5.560 -2.326 -0.389 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.145 -5.291 0.054 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.377 -4.044 0.068 1.00 0.00 H new ATOM 0 HG SER A 8 -7.168 -5.048 -2.011 1.00 0.00 H new ATOM 124 N ASP A 9 -4.345 -2.643 2.194 1.00 0.00 N ATOM 125 CA ASP A 9 -4.301 -2.430 3.633 1.00 0.00 C ATOM 126 C ASP A 9 -3.455 -1.225 4.001 1.00 0.00 C ATOM 127 O ASP A 9 -3.943 -0.256 4.583 1.00 0.00 O ATOM 128 CB ASP A 9 -3.728 -3.664 4.305 1.00 0.00 C ATOM 129 CG ASP A 9 -4.731 -4.369 5.197 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.642 -5.032 4.657 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.607 -4.257 6.434 1.00 0.00 O ATOM 0 H ASP A 9 -3.476 -2.427 1.706 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.319 -2.244 3.974 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.378 -4.358 3.541 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.859 -3.378 4.898 1.00 0.00 H new ATOM 136 N TYR A 10 -2.179 -1.300 3.643 1.00 0.00 N ATOM 137 CA TYR A 10 -1.232 -0.231 3.908 1.00 0.00 C ATOM 138 C TYR A 10 -0.827 -0.226 5.379 1.00 0.00 C ATOM 139 O TYR A 10 -0.399 0.839 5.871 1.00 0.00 O ATOM 140 CB TYR A 10 -1.819 1.133 3.530 1.00 0.00 C ATOM 141 CG TYR A 10 -2.398 1.223 2.127 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.963 0.118 1.486 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.387 2.432 1.445 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.492 0.227 0.218 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.912 2.543 0.175 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.465 1.440 -0.436 1.00 0.00 C ATOM 147 OH TYR A 10 -3.994 1.553 -1.704 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.943 -1.288 6.026 1.00 0.00 O ATOM 0 H TYR A 10 -1.775 -2.103 3.162 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.349 -0.412 3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.602 1.384 4.246 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.039 1.887 3.633 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.986 -0.836 1.992 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.959 3.303 1.919 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.927 -0.637 -0.263 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.890 3.492 -0.339 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.894 2.476 -2.019 1.00 0.00 H new