USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 75 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 1 LEU N :NH3+ -154:sc= -0.806 (180deg=-1.2) USER MOD Single : A 6 THR OG1 : rot -13:sc= 0.187 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.425 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.374 4.989 3.610 1.00 0.00 N ATOM 2 CA LEU A 1 0.092 4.898 3.380 1.00 0.00 C ATOM 3 C LEU A 1 0.403 4.404 1.967 1.00 0.00 C ATOM 4 O LEU A 1 0.642 5.203 1.062 1.00 0.00 O ATOM 5 CB LEU A 1 0.695 3.956 4.427 1.00 0.00 C ATOM 6 CG LEU A 1 1.359 4.649 5.618 1.00 0.00 C ATOM 7 CD1 LEU A 1 1.862 3.622 6.620 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.499 5.540 5.146 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.567 5.701 4.343 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.848 5.265 2.726 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.735 4.065 3.922 1.00 0.00 H new ATOM 0 HA LEU A 1 0.532 5.890 3.477 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.092 3.301 4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.433 3.320 3.939 1.00 0.00 H new ATOM 0 HG LEU A 1 0.616 5.274 6.113 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.331 4.133 7.460 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.024 3.025 6.980 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.591 2.971 6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.961 6.026 6.005 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.243 4.935 4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.111 6.298 4.466 1.00 0.00 H new ATOM 22 N GLU A 2 0.403 3.085 1.781 1.00 0.00 N ATOM 23 CA GLU A 2 0.691 2.497 0.475 1.00 0.00 C ATOM 24 C GLU A 2 0.167 1.070 0.383 1.00 0.00 C ATOM 25 O GLU A 2 0.245 0.308 1.344 1.00 0.00 O ATOM 26 CB GLU A 2 2.208 2.484 0.196 1.00 0.00 C ATOM 27 CG GLU A 2 3.072 3.024 1.324 1.00 0.00 C ATOM 28 CD GLU A 2 3.288 4.522 1.232 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.048 5.091 0.147 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.699 5.125 2.246 1.00 0.00 O ATOM 0 H GLU A 2 0.207 2.405 2.516 1.00 0.00 H new ATOM 0 HA GLU A 2 0.187 3.115 -0.268 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.514 1.460 -0.018 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.402 3.069 -0.703 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.604 2.787 2.280 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.039 2.520 1.309 1.00 0.00 H new ATOM 37 N ASP A 3 -0.324 0.689 -0.789 1.00 0.00 N ATOM 38 CA ASP A 3 -0.789 -0.675 -0.983 1.00 0.00 C ATOM 39 C ASP A 3 0.426 -1.578 -0.975 1.00 0.00 C ATOM 40 O ASP A 3 0.395 -2.685 -0.439 1.00 0.00 O ATOM 41 CB ASP A 3 -1.568 -0.816 -2.293 1.00 0.00 C ATOM 42 CG ASP A 3 -0.841 -0.192 -3.468 1.00 0.00 C ATOM 43 OD1 ASP A 3 0.171 -0.772 -3.916 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.283 0.877 -3.940 1.00 0.00 O ATOM 0 H ASP A 3 -0.409 1.294 -1.606 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.474 -0.954 -0.182 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.743 -1.872 -2.497 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.546 -0.347 -2.183 1.00 0.00 H new ATOM 49 N GLY A 4 1.524 -1.058 -1.517 1.00 0.00 N ATOM 50 CA GLY A 4 2.762 -1.792 -1.498 1.00 0.00 C ATOM 51 C GLY A 4 3.188 -2.015 -0.071 1.00 0.00 C ATOM 52 O GLY A 4 3.800 -3.029 0.263 1.00 0.00 O ATOM 0 H GLY A 4 1.571 -0.143 -1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.639 -2.748 -2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.533 -1.241 -2.038 1.00 0.00 H new ATOM 56 N ARG A 5 2.815 -1.060 0.783 1.00 0.00 N ATOM 57 CA ARG A 5 3.109 -1.148 2.194 1.00 0.00 C ATOM 58 C ARG A 5 2.427 -2.393 2.744 1.00 0.00 C ATOM 59 O ARG A 5 2.977 -3.110 3.578 1.00 0.00 O ATOM 60 CB ARG A 5 2.661 0.138 2.913 1.00 0.00 C ATOM 61 CG ARG A 5 2.127 -0.059 4.325 1.00 0.00 C ATOM 62 CD ARG A 5 3.144 0.368 5.373 1.00 0.00 C ATOM 63 NE ARG A 5 4.276 -0.554 5.447 1.00 0.00 N ATOM 64 CZ ARG A 5 5.446 -0.247 6.003 1.00 0.00 C ATOM 65 NH1 ARG A 5 5.643 0.956 6.531 1.00 0.00 N ATOM 66 NH2 ARG A 5 6.422 -1.143 6.030 1.00 0.00 N ATOM 0 H ARG A 5 2.308 -0.218 0.510 1.00 0.00 H new ATOM 0 HA ARG A 5 4.182 -1.237 2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.506 0.825 2.954 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.888 0.619 2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.210 0.516 4.451 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.869 -1.107 4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.507 1.369 5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.658 0.424 6.347 1.00 0.00 H new ATOM 0 HE ARG A 5 4.163 -1.487 5.050 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.896 1.650 6.512 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.541 1.186 6.956 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.277 -2.068 5.625 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.318 -0.908 6.456 1.00 0.00 H new ATOM 80 N THR A 6 1.233 -2.650 2.212 1.00 0.00 N ATOM 81 CA THR A 6 0.437 -3.815 2.567 1.00 0.00 C ATOM 82 C THR A 6 -0.823 -3.840 1.706 1.00 0.00 C ATOM 83 O THR A 6 -1.771 -3.101 1.963 1.00 0.00 O ATOM 84 CB THR A 6 0.066 -3.811 4.056 1.00 0.00 C ATOM 85 OG1 THR A 6 1.223 -3.800 4.870 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.762 -5.011 4.464 1.00 0.00 C ATOM 0 H THR A 6 0.791 -2.048 1.517 1.00 0.00 H new ATOM 0 HA THR A 6 1.029 -4.711 2.382 1.00 0.00 H new ATOM 0 HB THR A 6 -0.523 -2.906 4.200 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.010 -4.001 4.322 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.992 -4.950 5.528 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.690 -5.024 3.892 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.201 -5.924 4.266 1.00 0.00 H new ATOM 94 N LEU A 7 -0.803 -4.673 0.662 1.00 0.00 N ATOM 95 CA LEU A 7 -1.921 -4.793 -0.285 1.00 0.00 C ATOM 96 C LEU A 7 -3.270 -4.459 0.342 1.00 0.00 C ATOM 97 O LEU A 7 -3.643 -5.011 1.378 1.00 0.00 O ATOM 98 CB LEU A 7 -1.977 -6.202 -0.870 1.00 0.00 C ATOM 99 CG LEU A 7 -0.766 -6.603 -1.715 1.00 0.00 C ATOM 100 CD1 LEU A 7 -0.463 -8.083 -1.545 1.00 0.00 C ATOM 101 CD2 LEU A 7 -1.007 -6.271 -3.180 1.00 0.00 C ATOM 0 H LEU A 7 -0.014 -5.283 0.447 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.732 -4.064 -1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.081 -6.914 -0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.873 -6.288 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 7 0.098 -6.035 -1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.401 -8.350 -2.153 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.248 -8.292 -0.497 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.325 -8.670 -1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.136 -6.562 -3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.883 -6.813 -3.537 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.175 -5.199 -3.287 1.00 0.00 H new ATOM 113 N SER A 8 -3.998 -3.551 -0.308 1.00 0.00 N ATOM 114 CA SER A 8 -5.317 -3.126 0.156 1.00 0.00 C ATOM 115 C SER A 8 -5.354 -2.984 1.673 1.00 0.00 C ATOM 116 O SER A 8 -6.373 -3.255 2.309 1.00 0.00 O ATOM 117 CB SER A 8 -6.382 -4.121 -0.295 1.00 0.00 C ATOM 118 OG SER A 8 -6.247 -4.427 -1.672 1.00 0.00 O ATOM 0 H SER A 8 -3.692 -3.092 -1.166 1.00 0.00 H new ATOM 0 HA SER A 8 -5.524 -2.150 -0.283 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.302 -5.035 0.293 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.373 -3.707 -0.107 1.00 0.00 H new ATOM 0 HG SER A 8 -6.941 -5.068 -1.934 1.00 0.00 H new ATOM 124 N ASP A 9 -4.230 -2.580 2.246 1.00 0.00 N ATOM 125 CA ASP A 9 -4.123 -2.427 3.689 1.00 0.00 C ATOM 126 C ASP A 9 -3.373 -1.160 4.066 1.00 0.00 C ATOM 127 O ASP A 9 -3.938 -0.241 4.657 1.00 0.00 O ATOM 128 CB ASP A 9 -3.398 -3.630 4.269 1.00 0.00 C ATOM 129 CG ASP A 9 -4.276 -4.458 5.185 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.180 -3.879 5.826 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.063 -5.686 5.263 1.00 0.00 O ATOM 0 H ASP A 9 -3.378 -2.352 1.733 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.132 -2.356 4.096 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.036 -4.258 3.455 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.523 -3.289 4.822 1.00 0.00 H new ATOM 136 N TYR A 10 -2.090 -1.129 3.713 1.00 0.00 N ATOM 137 CA TYR A 10 -1.236 0.014 3.998 1.00 0.00 C ATOM 138 C TYR A 10 -0.868 0.052 5.478 1.00 0.00 C ATOM 139 O TYR A 10 -0.528 1.147 5.974 1.00 0.00 O ATOM 140 CB TYR A 10 -1.928 1.323 3.604 1.00 0.00 C ATOM 141 CG TYR A 10 -2.398 1.388 2.162 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.877 0.262 1.489 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.370 2.593 1.474 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.306 0.347 0.182 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.801 2.681 0.167 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.267 1.557 -0.476 1.00 0.00 C ATOM 147 OH TYR A 10 -3.697 1.641 -1.781 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.924 -1.012 6.129 1.00 0.00 O ATOM 0 H TYR A 10 -1.619 -1.891 3.225 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.326 -0.093 3.408 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.787 1.474 4.258 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.240 2.149 3.784 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.912 -0.689 2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.004 3.479 1.972 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.672 -0.533 -0.326 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.773 3.629 -0.350 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.604 2.564 -2.097 1.00 0.00 H new TER 158 TYR A 10