USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 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 ASP N :NH3+ -178:sc= -0.0702 (180deg=-0.072) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 2.574 -1.416 -1.534 1.00 0.00 C ATOM 4 O ASP A 1 2.748 -2.217 -0.616 1.00 0.00 O ATOM 5 CB ASP A 1 3.290 0.923 -1.157 1.00 0.00 C ATOM 6 CG ASP A 1 3.471 1.627 0.189 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.022 1.054 1.141 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.013 2.832 0.241 1.00 0.00 O ATOM 0 H1 ASP A 1 0.954 0.954 0.182 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.534 -0.671 -0.070 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.951 -0.283 0.781 1.00 0.00 H new ATOM 0 HA ASP A 1 1.410 0.351 -2.036 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.186 0.339 -1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.211 1.679 -1.938 1.00 0.00 H new ATOM 13 N MET A 2 2.793 -1.683 -2.814 1.00 0.00 N ATOM 14 CA MET A 2 3.271 -2.989 -3.235 1.00 0.00 C ATOM 15 C MET A 2 4.649 -3.287 -2.640 1.00 0.00 C ATOM 16 O MET A 2 5.046 -4.446 -2.534 1.00 0.00 O ATOM 17 CB MET A 2 3.353 -3.035 -4.762 1.00 0.00 C ATOM 18 CG MET A 2 3.253 -4.473 -5.274 1.00 0.00 C ATOM 19 SD MET A 2 2.255 -4.527 -6.752 1.00 0.00 S ATOM 20 CE MET A 2 2.095 -6.294 -6.954 1.00 0.00 C ATOM 0 H MET A 2 2.648 -1.017 -3.573 1.00 0.00 H new ATOM 0 HA MET A 2 2.571 -3.744 -2.877 1.00 0.00 H new ATOM 0 HB2 MET A 2 2.550 -2.436 -5.191 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.292 -2.592 -5.093 1.00 0.00 H new ATOM 0 HG2 MET A 2 4.249 -4.863 -5.483 1.00 0.00 H new ATOM 0 HG3 MET A 2 2.816 -5.111 -4.506 1.00 0.00 H new ATOM 0 HE1 MET A 2 1.495 -6.506 -7.839 1.00 0.00 H new ATOM 0 HE2 MET A 2 3.084 -6.738 -7.071 1.00 0.00 H new ATOM 0 HE3 MET A 2 1.608 -6.718 -6.076 1.00 0.00 H new ATOM 30 N HIS A 3 5.341 -2.219 -2.269 1.00 0.00 N ATOM 31 CA HIS A 3 6.666 -2.352 -1.688 1.00 0.00 C ATOM 32 C HIS A 3 6.547 -2.844 -0.244 1.00 0.00 C ATOM 33 O HIS A 3 7.485 -3.428 0.296 1.00 0.00 O ATOM 34 CB HIS A 3 7.443 -1.039 -1.804 1.00 0.00 C ATOM 35 CG HIS A 3 8.943 -1.214 -1.830 1.00 0.00 C ATOM 36 ND1 HIS A 3 9.616 -1.751 -2.914 1.00 0.00 N ATOM 37 CD2 HIS A 3 9.892 -0.917 -0.896 1.00 0.00 C ATOM 38 CE1 HIS A 3 10.911 -1.772 -2.633 1.00 0.00 C ATOM 39 NE2 HIS A 3 11.080 -1.255 -1.382 1.00 0.00 N ATOM 0 H HIS A 3 5.009 -1.259 -2.360 1.00 0.00 H new ATOM 0 HA HIS A 3 7.237 -3.096 -2.243 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.132 -0.523 -2.712 1.00 0.00 H new ATOM 0 HB3 HIS A 3 7.177 -0.396 -0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 3 9.708 -0.481 0.075 1.00 0.00 H new ATOM 0 HE1 HIS A 3 11.695 -2.135 -3.281 1.00 0.00 H new ATOM 0 HE2 HIS A 3 11.972 -1.146 -0.900 1.00 0.00 H new ATOM 47 N ASP A 4 5.385 -2.591 0.340 1.00 0.00 N ATOM 48 CA ASP A 4 5.130 -3.001 1.710 1.00 0.00 C ATOM 49 C ASP A 4 5.134 -4.529 1.790 1.00 0.00 C ATOM 50 O ASP A 4 5.355 -5.098 2.858 1.00 0.00 O ATOM 51 CB ASP A 4 3.764 -2.506 2.189 1.00 0.00 C ATOM 52 CG ASP A 4 3.767 -1.825 3.559 1.00 0.00 C ATOM 53 OD1 ASP A 4 3.244 -2.368 4.544 1.00 0.00 O ATOM 54 OD2 ASP A 4 4.343 -0.671 3.593 1.00 0.00 O ATOM 0 H ASP A 4 4.609 -2.107 -0.111 1.00 0.00 H new ATOM 0 HA ASP A 4 5.909 -2.573 2.340 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.370 -1.806 1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.079 -3.353 2.222 1.00 0.00 H new ATOM 60 N PHE A 5 4.888 -5.150 0.645 1.00 0.00 N ATOM 61 CA PHE A 5 4.860 -6.601 0.572 1.00 0.00 C ATOM 62 C PHE A 5 6.162 -7.201 1.105 1.00 0.00 C ATOM 63 O PHE A 5 6.190 -8.356 1.530 1.00 0.00 O ATOM 64 CB PHE A 5 4.709 -6.971 -0.905 1.00 0.00 C ATOM 65 CG PHE A 5 6.034 -7.044 -1.667 1.00 0.00 C ATOM 66 CD1 PHE A 5 6.882 -5.982 -1.659 1.00 0.00 C ATOM 67 CD2 PHE A 5 6.362 -8.172 -2.353 1.00 0.00 C ATOM 68 CE1 PHE A 5 8.112 -6.049 -2.366 1.00 0.00 C ATOM 69 CE2 PHE A 5 7.591 -8.240 -3.060 1.00 0.00 C ATOM 70 CZ PHE A 5 8.440 -7.177 -3.052 1.00 0.00 C ATOM 0 H PHE A 5 4.706 -4.675 -0.239 1.00 0.00 H new ATOM 0 HA PHE A 5 4.039 -6.989 1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.206 -7.935 -0.978 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.064 -6.238 -1.389 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.620 -5.087 -1.115 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.688 -9.015 -2.360 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.786 -5.205 -2.359 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.852 -9.136 -3.604 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.375 -7.229 -3.590 1.00 0.00 H new ATOM 80 N PHE A 6 7.210 -6.391 1.066 1.00 0.00 N ATOM 81 CA PHE A 6 8.512 -6.828 1.541 1.00 0.00 C ATOM 82 C PHE A 6 8.558 -6.856 3.070 1.00 0.00 C ATOM 83 O PHE A 6 9.152 -7.756 3.660 1.00 0.00 O ATOM 84 CB PHE A 6 9.538 -5.815 1.030 1.00 0.00 C ATOM 85 CG PHE A 6 10.732 -6.446 0.310 1.00 0.00 C ATOM 86 CD1 PHE A 6 11.391 -7.492 0.877 1.00 0.00 C ATOM 87 CD2 PHE A 6 11.134 -5.961 -0.895 1.00 0.00 C ATOM 88 CE1 PHE A 6 12.499 -8.078 0.209 1.00 0.00 C ATOM 89 CE2 PHE A 6 12.242 -6.547 -1.562 1.00 0.00 C ATOM 90 CZ PHE A 6 12.901 -7.593 -0.996 1.00 0.00 C ATOM 0 H PHE A 6 7.184 -5.434 0.713 1.00 0.00 H new ATOM 0 HA PHE A 6 8.720 -7.835 1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.042 -5.122 0.350 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.904 -5.228 1.872 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.072 -7.877 1.834 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.611 -5.130 -1.345 1.00 0.00 H new ATOM 0 HE1 PHE A 6 13.022 -8.909 0.658 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.561 -6.162 -2.519 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.744 -8.039 -1.504 1.00 0.00 H new ATOM 100 N VAL A 7 7.923 -5.858 3.667 1.00 0.00 N ATOM 101 CA VAL A 7 7.884 -5.757 5.116 1.00 0.00 C ATOM 102 C VAL A 7 7.266 -7.031 5.696 1.00 0.00 C ATOM 103 O VAL A 7 7.631 -7.460 6.789 1.00 0.00 O ATOM 104 CB VAL A 7 7.137 -4.488 5.532 1.00 0.00 C ATOM 105 CG1 VAL A 7 6.840 -4.493 7.032 1.00 0.00 C ATOM 106 CG2 VAL A 7 7.919 -3.235 5.132 1.00 0.00 C ATOM 0 H VAL A 7 7.432 -5.113 3.174 1.00 0.00 H new ATOM 0 HA VAL A 7 8.893 -5.672 5.520 1.00 0.00 H new ATOM 0 HB VAL A 7 6.185 -4.472 5.002 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.309 -3.580 7.301 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.223 -5.357 7.278 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.776 -4.545 7.588 1.00 0.00 H new ATOM 0 HG21 VAL A 7 7.366 -2.347 5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.893 -3.243 5.621 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.056 -3.221 4.051 1.00 0.00 H new ATOM 116 N GLY A 8 6.341 -7.600 4.937 1.00 0.00 N ATOM 117 CA GLY A 8 5.669 -8.817 5.361 1.00 0.00 C ATOM 118 C GLY A 8 6.586 -10.032 5.208 1.00 0.00 C ATOM 119 O GLY A 8 6.342 -11.078 5.806 1.00 0.00 O ATOM 0 H GLY A 8 6.041 -7.241 4.031 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.357 -8.721 6.401 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.765 -8.962 4.769 1.00 0.00 H new ATOM 123 N LEU A 9 7.623 -9.853 4.402 1.00 0.00 N ATOM 124 CA LEU A 9 8.577 -10.921 4.162 1.00 0.00 C ATOM 125 C LEU A 9 9.487 -11.071 5.384 1.00 0.00 C ATOM 126 O LEU A 9 10.068 -12.132 5.603 1.00 0.00 O ATOM 127 CB LEU A 9 9.337 -10.678 2.856 1.00 0.00 C ATOM 128 CG LEU A 9 9.951 -11.915 2.198 1.00 0.00 C ATOM 129 CD1 LEU A 9 9.948 -11.783 0.673 1.00 0.00 C ATOM 130 CD2 LEU A 9 11.352 -12.189 2.747 1.00 0.00 C ATOM 0 H LEU A 9 7.823 -8.984 3.907 1.00 0.00 H new ATOM 0 HA LEU A 9 8.059 -11.871 4.031 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.656 -10.212 2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 9 10.134 -9.961 3.051 1.00 0.00 H new ATOM 0 HG LEU A 9 9.333 -12.778 2.448 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.390 -12.675 0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.923 -11.672 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.529 -10.908 0.382 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.766 -13.073 2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.995 -11.332 2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.295 -12.357 3.822 1.00 0.00 H new ATOM 142 N MET A 10 9.581 -9.992 6.147 1.00 0.00 N ATOM 143 CA MET A 10 10.410 -9.989 7.340 1.00 0.00 C ATOM 144 C MET A 10 9.686 -10.656 8.512 1.00 0.00 C ATOM 145 O MET A 10 8.648 -10.173 8.961 1.00 0.00 O ATOM 146 CB MET A 10 10.765 -8.548 7.713 1.00 0.00 C ATOM 147 CG MET A 10 12.277 -8.323 7.654 1.00 0.00 C ATOM 148 SD MET A 10 12.802 -7.340 9.048 1.00 0.00 S ATOM 149 CE MET A 10 13.131 -5.789 8.227 1.00 0.00 C ATOM 0 H MET A 10 9.097 -9.114 5.962 1.00 0.00 H new ATOM 0 HA MET A 10 11.319 -10.553 7.129 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.264 -7.859 7.033 1.00 0.00 H new ATOM 0 HB3 MET A 10 10.400 -8.328 8.716 1.00 0.00 H new ATOM 0 HG2 MET A 10 12.796 -9.281 7.658 1.00 0.00 H new ATOM 0 HG3 MET A 10 12.542 -7.821 6.724 1.00 0.00 H new ATOM 0 HE1 MET A 10 13.472 -5.056 8.958 1.00 0.00 H new ATOM 0 HE2 MET A 10 13.903 -5.934 7.471 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.219 -5.429 7.750 1.00 0.00 H new TER 159 MET A 10