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 -7:sc= 0.266 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.723 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.441 3.110 1.771 1.00 0.00 N ATOM 23 CA GLU A 2 0.739 2.512 0.472 1.00 0.00 C ATOM 24 C GLU A 2 0.199 1.090 0.383 1.00 0.00 C ATOM 25 O GLU A 2 0.279 0.327 1.342 1.00 0.00 O ATOM 26 CB GLU A 2 2.258 2.482 0.211 1.00 0.00 C ATOM 27 CG GLU A 2 3.115 2.960 1.372 1.00 0.00 C ATOM 28 CD GLU A 2 3.377 4.453 1.332 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.871 4.942 0.293 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.092 5.134 2.339 1.00 0.00 O ATOM 0 HA GLU A 2 0.253 3.131 -0.282 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.549 1.462 -0.041 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.475 3.100 -0.660 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.621 2.707 2.310 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.066 2.428 1.359 1.00 0.00 H new ATOM 37 N ASP A 3 -0.307 0.717 -0.786 1.00 0.00 N ATOM 38 CA ASP A 3 -0.789 -0.642 -0.977 1.00 0.00 C ATOM 39 C ASP A 3 0.416 -1.560 -0.969 1.00 0.00 C ATOM 40 O ASP A 3 0.373 -2.664 -0.430 1.00 0.00 O ATOM 41 CB ASP A 3 -1.570 -0.775 -2.285 1.00 0.00 C ATOM 42 CG ASP A 3 -0.838 -0.158 -3.461 1.00 0.00 C ATOM 43 OD1 ASP A 3 -0.744 1.086 -3.514 1.00 0.00 O ATOM 44 OD2 ASP A 3 -0.360 -0.919 -4.328 1.00 0.00 O ATOM 0 H ASP A 3 -0.393 1.324 -1.601 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.476 -0.911 -0.175 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.755 -1.830 -2.489 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.543 -0.296 -2.174 1.00 0.00 H new ATOM 49 N GLY A 4 1.518 -1.056 -1.516 1.00 0.00 N ATOM 50 CA GLY A 4 2.748 -1.809 -1.497 1.00 0.00 C ATOM 51 C GLY A 4 3.175 -2.029 -0.071 1.00 0.00 C ATOM 52 O GLY A 4 3.780 -3.046 0.267 1.00 0.00 O ATOM 0 H GLY A 4 1.576 -0.144 -1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.609 -2.767 -1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.524 -1.273 -2.043 1.00 0.00 H new ATOM 56 N ARG A 5 2.814 -1.066 0.780 1.00 0.00 N ATOM 57 CA ARG A 5 3.111 -1.150 2.190 1.00 0.00 C ATOM 58 C ARG A 5 2.425 -2.389 2.750 1.00 0.00 C ATOM 59 O ARG A 5 2.968 -3.093 3.600 1.00 0.00 O ATOM 60 CB ARG A 5 2.674 0.142 2.906 1.00 0.00 C ATOM 61 CG ARG A 5 2.126 -0.047 4.312 1.00 0.00 C ATOM 62 CD ARG A 5 3.128 0.393 5.367 1.00 0.00 C ATOM 63 NE ARG A 5 3.127 -0.492 6.528 1.00 0.00 N ATOM 64 CZ ARG A 5 3.987 -0.390 7.539 1.00 0.00 C ATOM 65 NH1 ARG A 5 4.917 0.557 7.536 1.00 0.00 N ATOM 66 NH2 ARG A 5 3.917 -1.238 8.557 1.00 0.00 N ATOM 0 H ARG A 5 2.314 -0.221 0.504 1.00 0.00 H new ATOM 0 HA ARG A 5 4.184 -1.245 2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.528 0.817 2.955 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.913 0.634 2.300 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.205 0.524 4.424 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.871 -1.096 4.466 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.127 0.417 4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.895 1.409 5.686 1.00 0.00 H new ATOM 0 HE ARG A 5 2.426 -1.232 6.567 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.976 1.212 6.756 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.573 0.630 8.314 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.204 -1.968 8.565 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.576 -1.160 9.332 1.00 0.00 H new ATOM 80 N THR A 6 1.238 -2.653 2.212 1.00 0.00 N ATOM 81 CA THR A 6 0.436 -3.812 2.576 1.00 0.00 C ATOM 82 C THR A 6 -0.823 -3.835 1.714 1.00 0.00 C ATOM 83 O THR A 6 -1.777 -3.106 1.982 1.00 0.00 O ATOM 84 CB THR A 6 0.065 -3.792 4.064 1.00 0.00 C ATOM 85 OG1 THR A 6 1.222 -3.812 4.879 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.799 -4.964 4.480 1.00 0.00 C ATOM 0 H THR A 6 0.803 -2.061 1.504 1.00 0.00 H new ATOM 0 HA THR A 6 1.022 -4.714 2.400 1.00 0.00 H new ATOM 0 HB THR A 6 -0.498 -2.869 4.202 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.014 -3.954 4.319 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.025 -4.890 5.544 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.728 -4.952 3.910 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.267 -5.895 4.287 1.00 0.00 H new ATOM 94 N LEU A 7 -0.798 -4.652 0.657 1.00 0.00 N ATOM 95 CA LEU A 7 -1.918 -4.758 -0.288 1.00 0.00 C ATOM 96 C LEU A 7 -3.264 -4.452 0.353 1.00 0.00 C ATOM 97 O LEU A 7 -3.594 -4.974 1.419 1.00 0.00 O ATOM 98 CB LEU A 7 -1.968 -6.141 -0.937 1.00 0.00 C ATOM 99 CG LEU A 7 -2.292 -7.318 -0.005 1.00 0.00 C ATOM 100 CD1 LEU A 7 -1.530 -7.209 1.307 1.00 0.00 C ATOM 101 CD2 LEU A 7 -3.793 -7.399 0.250 1.00 0.00 C ATOM 0 H LEU A 7 -0.007 -5.256 0.431 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.733 -4.003 -1.052 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.713 -6.119 -1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.004 -6.333 -1.408 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.973 -8.236 -0.499 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.781 -8.057 1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.459 -7.210 1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.804 -6.282 1.811 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.005 -8.238 0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.133 -6.474 0.716 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.316 -7.542 -0.696 1.00 0.00 H new ATOM 113 N SER A 8 -4.034 -3.600 -0.318 1.00 0.00 N ATOM 114 CA SER A 8 -5.356 -3.199 0.149 1.00 0.00 C ATOM 115 C SER A 8 -5.389 -3.034 1.665 1.00 0.00 C ATOM 116 O SER A 8 -6.397 -3.324 2.310 1.00 0.00 O ATOM 117 CB SER A 8 -6.401 -4.225 -0.278 1.00 0.00 C ATOM 118 OG SER A 8 -6.318 -4.495 -1.666 1.00 0.00 O ATOM 0 H SER A 8 -3.759 -3.169 -1.200 1.00 0.00 H new ATOM 0 HA SER A 8 -5.586 -2.234 -0.304 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.258 -5.148 0.284 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.397 -3.855 -0.036 1.00 0.00 H new ATOM 0 HG SER A 8 -6.998 -5.157 -1.912 1.00 0.00 H new ATOM 124 N ASP A 9 -4.275 -2.590 2.230 1.00 0.00 N ATOM 125 CA ASP A 9 -4.172 -2.414 3.671 1.00 0.00 C ATOM 126 C ASP A 9 -3.406 -1.155 4.037 1.00 0.00 C ATOM 127 O ASP A 9 -3.963 -0.219 4.612 1.00 0.00 O ATOM 128 CB ASP A 9 -3.468 -3.616 4.275 1.00 0.00 C ATOM 129 CG ASP A 9 -4.367 -4.428 5.185 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.483 -4.785 4.753 1.00 0.00 O ATOM 131 OD2 ASP A 9 -3.955 -4.709 6.331 1.00 0.00 O ATOM 0 H ASP A 9 -3.431 -2.345 1.713 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.183 -2.320 4.067 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.098 -4.255 3.473 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.599 -3.277 4.839 1.00 0.00 H new ATOM 136 N TYR A 10 -2.121 -1.147 3.696 1.00 0.00 N ATOM 137 CA TYR A 10 -1.252 -0.013 3.974 1.00 0.00 C ATOM 138 C TYR A 10 -0.881 0.024 5.455 1.00 0.00 C ATOM 139 O TYR A 10 -0.007 -0.770 5.864 1.00 0.00 O ATOM 140 CB TYR A 10 -1.930 1.301 3.574 1.00 0.00 C ATOM 141 CG TYR A 10 -2.392 1.365 2.130 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.929 0.254 1.476 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.299 2.555 1.420 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.352 0.337 0.166 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.718 2.640 0.108 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.245 1.530 -0.514 1.00 0.00 C ATOM 147 OH TYR A 10 -3.668 1.613 -1.820 1.00 0.00 O ATOM 148 OXT TYR A 10 -1.468 0.843 6.193 1.00 0.00 O ATOM 0 H TYR A 10 -1.657 -1.922 3.222 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.343 -0.130 3.384 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.790 1.462 4.223 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.236 2.122 3.755 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.014 -0.684 2.004 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.891 3.430 1.904 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.766 -0.531 -0.325 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.633 3.573 -0.429 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.524 2.523 -2.153 1.00 0.00 H new