USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -17.799 -8.942 -5.370 1.00 0.00 N ATOM 2 CA GLU A 1 -17.177 -7.811 -6.097 1.00 0.00 C ATOM 3 C GLU A 1 -15.819 -7.459 -5.424 1.00 0.00 C ATOM 4 O GLU A 1 -15.745 -7.293 -4.200 1.00 0.00 O ATOM 5 CB GLU A 1 -18.172 -6.621 -6.148 1.00 0.00 C ATOM 6 CG GLU A 1 -17.810 -5.550 -7.197 1.00 0.00 C ATOM 7 CD GLU A 1 -18.769 -4.356 -7.192 1.00 0.00 C ATOM 8 OE1 GLU A 1 -19.835 -4.432 -7.841 1.00 0.00 O ATOM 9 OE2 GLU A 1 -18.456 -3.334 -6.541 1.00 0.00 O ATOM 0 H1 GLU A 1 -18.708 -9.183 -5.815 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.167 -9.767 -5.405 1.00 0.00 H new ATOM 0 H3 GLU A 1 -17.960 -8.671 -4.379 1.00 0.00 H new ATOM 0 HA GLU A 1 -16.958 -8.078 -7.131 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -19.170 -7.003 -6.362 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -18.214 -6.153 -5.165 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.796 -5.195 -7.010 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -17.811 -6.005 -8.187 1.00 0.00 H new ATOM 17 N LEU A 2 -14.747 -7.340 -6.237 1.00 0.00 N ATOM 18 CA LEU A 2 -13.351 -7.196 -5.730 1.00 0.00 C ATOM 19 C LEU A 2 -13.052 -5.712 -5.322 1.00 0.00 C ATOM 20 O LEU A 2 -13.661 -5.246 -4.354 1.00 0.00 O ATOM 21 CB LEU A 2 -12.408 -7.901 -6.759 1.00 0.00 C ATOM 22 CG LEU A 2 -10.936 -8.151 -6.322 1.00 0.00 C ATOM 23 CD1 LEU A 2 -10.808 -9.192 -5.191 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.078 -8.583 -7.529 1.00 0.00 C ATOM 0 H LEU A 2 -14.816 -7.340 -7.255 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.169 -7.708 -4.785 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.851 -8.863 -7.019 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.393 -7.301 -7.669 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.570 -7.203 -5.928 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.757 -9.321 -4.932 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.358 -8.847 -4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.219 -10.145 -5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.052 -8.753 -7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.482 -9.503 -7.952 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.093 -7.799 -8.286 1.00 0.00 H new ATOM 36 N LEU A 3 -12.137 -4.984 -6.006 1.00 0.00 N ATOM 37 CA LEU A 3 -11.741 -3.577 -5.680 1.00 0.00 C ATOM 38 C LEU A 3 -10.967 -3.478 -4.327 1.00 0.00 C ATOM 39 O LEU A 3 -11.527 -3.774 -3.265 1.00 0.00 O ATOM 40 CB LEU A 3 -12.887 -2.513 -5.741 1.00 0.00 C ATOM 41 CG LEU A 3 -13.570 -2.163 -7.095 1.00 0.00 C ATOM 42 CD1 LEU A 3 -12.617 -1.503 -8.110 1.00 0.00 C ATOM 43 CD2 LEU A 3 -14.348 -3.325 -7.739 1.00 0.00 C ATOM 0 H LEU A 3 -11.640 -5.357 -6.815 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.069 -3.314 -6.497 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.672 -2.846 -5.062 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.486 -1.585 -5.334 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.315 -1.419 -6.815 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.159 -1.286 -9.030 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.226 -0.575 -7.692 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.791 -2.180 -8.327 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.790 -2.991 -8.678 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.668 -4.155 -7.933 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.137 -3.653 -7.063 1.00 0.00 H new ATOM 55 N GLU A 4 -9.697 -3.023 -4.361 1.00 0.00 N ATOM 56 CA GLU A 4 -8.916 -2.720 -3.130 1.00 0.00 C ATOM 57 C GLU A 4 -8.155 -1.383 -3.370 1.00 0.00 C ATOM 58 O GLU A 4 -8.798 -0.330 -3.298 1.00 0.00 O ATOM 59 CB GLU A 4 -8.120 -3.978 -2.658 1.00 0.00 C ATOM 60 CG GLU A 4 -7.428 -3.883 -1.278 1.00 0.00 C ATOM 61 CD GLU A 4 -8.381 -3.700 -0.090 1.00 0.00 C ATOM 62 OE1 GLU A 4 -8.946 -4.703 0.396 1.00 0.00 O ATOM 63 OE2 GLU A 4 -8.570 -2.547 0.359 1.00 0.00 O ATOM 0 H GLU A 4 -9.184 -2.855 -5.227 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.530 -2.525 -2.251 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.804 -4.826 -2.638 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.359 -4.200 -3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.841 -4.788 -1.119 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.728 -3.048 -1.295 1.00 0.00 H new ATOM 70 N LEU A 5 -6.830 -1.389 -3.647 1.00 0.00 N ATOM 71 CA LEU A 5 -6.058 -0.147 -3.942 1.00 0.00 C ATOM 72 C LEU A 5 -4.696 -0.502 -4.611 1.00 0.00 C ATOM 73 O LEU A 5 -4.027 -1.477 -4.244 1.00 0.00 O ATOM 74 CB LEU A 5 -5.855 0.751 -2.677 1.00 0.00 C ATOM 75 CG LEU A 5 -5.531 2.252 -2.930 1.00 0.00 C ATOM 76 CD1 LEU A 5 -6.672 3.009 -3.646 1.00 0.00 C ATOM 77 CD2 LEU A 5 -5.196 2.965 -1.606 1.00 0.00 C ATOM 0 H LEU A 5 -6.267 -2.239 -3.674 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.648 0.444 -4.643 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.760 0.696 -2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.047 0.324 -2.083 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.666 2.266 -3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.383 4.050 -3.792 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.864 2.546 -4.614 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.575 2.966 -3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.972 4.013 -1.804 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.049 2.897 -0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.330 2.490 -1.146 1.00 0.00 H new ATOM 89 N ASP A 6 -4.289 0.333 -5.585 1.00 0.00 N ATOM 90 CA ASP A 6 -3.045 0.130 -6.385 1.00 0.00 C ATOM 91 C ASP A 6 -1.759 0.879 -5.882 1.00 0.00 C ATOM 92 O ASP A 6 -0.660 0.470 -6.268 1.00 0.00 O ATOM 93 CB ASP A 6 -3.402 0.507 -7.854 1.00 0.00 C ATOM 94 CG ASP A 6 -2.440 -0.038 -8.921 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.582 -1.217 -9.314 1.00 0.00 O ATOM 96 OD2 ASP A 6 -1.545 0.710 -9.370 1.00 0.00 O ATOM 0 H ASP A 6 -4.807 1.171 -5.847 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.747 -0.913 -6.279 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.406 0.142 -8.072 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.433 1.593 -7.936 1.00 0.00 H new ATOM 101 N LYS A 7 -1.862 1.969 -5.088 1.00 0.00 N ATOM 102 CA LYS A 7 -0.743 2.931 -4.876 1.00 0.00 C ATOM 103 C LYS A 7 0.323 2.455 -3.840 1.00 0.00 C ATOM 104 O LYS A 7 -0.003 1.859 -2.808 1.00 0.00 O ATOM 105 CB LYS A 7 -1.281 4.318 -4.416 1.00 0.00 C ATOM 106 CG LYS A 7 -2.307 5.013 -5.339 1.00 0.00 C ATOM 107 CD LYS A 7 -2.589 6.469 -4.919 1.00 0.00 C ATOM 108 CE LYS A 7 -3.592 7.171 -5.849 1.00 0.00 C ATOM 109 NZ LYS A 7 -3.843 8.557 -5.416 1.00 0.00 N ATOM 0 H LYS A 7 -2.712 2.210 -4.578 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.252 3.002 -5.847 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.737 4.196 -3.434 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.430 4.987 -4.291 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.936 4.999 -6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.240 4.449 -5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.975 6.481 -3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.654 7.028 -4.912 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.208 7.170 -6.869 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.530 6.616 -5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.523 9.005 -6.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.232 8.554 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.951 9.091 -5.428 1.00 0.00 H new ATOM 123 N TRP A 8 1.593 2.807 -4.113 1.00 0.00 N ATOM 124 CA TRP A 8 2.690 2.784 -3.108 1.00 0.00 C ATOM 125 C TRP A 8 3.703 3.870 -3.570 1.00 0.00 C ATOM 126 O TRP A 8 4.334 3.739 -4.626 1.00 0.00 O ATOM 127 CB TRP A 8 3.319 1.368 -2.965 1.00 0.00 C ATOM 128 CG TRP A 8 4.381 1.207 -1.862 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.146 0.732 -0.551 1.00 0.00 C ATOM 130 CD2 TRP A 8 5.757 1.350 -1.958 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.343 0.579 0.175 1.00 0.00 N ATOM 132 CE2 TRP A 8 6.329 0.961 -0.719 1.00 0.00 C ATOM 133 CE3 TRP A 8 6.589 1.723 -3.046 1.00 0.00 C ATOM 134 CZ2 TRP A 8 7.738 0.933 -0.565 1.00 0.00 C ATOM 135 CZ3 TRP A 8 7.972 1.691 -2.867 1.00 0.00 C ATOM 136 CH2 TRP A 8 8.538 1.306 -1.648 1.00 0.00 C ATOM 0 H TRP A 8 1.895 3.117 -5.036 1.00 0.00 H new ATOM 0 HA TRP A 8 2.327 3.008 -2.105 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.517 0.654 -2.776 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.771 1.095 -3.919 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.166 0.513 -0.154 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.457 0.260 1.137 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.161 2.025 -3.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.184 0.629 0.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.618 1.969 -3.686 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.613 1.297 -1.542 1.00 0.00 H new ATOM 147 N ALA A 9 3.846 4.940 -2.769 1.00 0.00 N ATOM 148 CA ALA A 9 4.731 6.087 -3.099 1.00 0.00 C ATOM 149 C ALA A 9 6.157 5.911 -2.512 1.00 0.00 C ATOM 150 O ALA A 9 6.328 5.487 -1.363 1.00 0.00 O ATOM 151 CB ALA A 9 4.073 7.374 -2.561 1.00 0.00 C ATOM 0 H ALA A 9 3.358 5.041 -1.879 1.00 0.00 H new ATOM 0 HA ALA A 9 4.849 6.145 -4.181 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.706 8.230 -2.792 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.098 7.507 -3.029 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.949 7.295 -1.481 1.00 0.00 H new ATOM 157 N SER A 10 7.171 6.284 -3.316 1.00 0.00 N ATOM 158 CA SER A 10 8.583 6.372 -2.861 1.00 0.00 C ATOM 159 C SER A 10 9.105 7.803 -3.150 1.00 0.00 C ATOM 160 O SER A 10 9.218 8.582 -2.198 1.00 0.00 O ATOM 161 CB SER A 10 9.429 5.219 -3.450 1.00 0.00 C ATOM 162 OG SER A 10 10.738 5.215 -2.890 1.00 0.00 O ATOM 0 H SER A 10 7.041 6.533 -4.297 1.00 0.00 H new ATOM 0 HA SER A 10 8.665 6.226 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.941 4.265 -3.251 1.00 0.00 H new ATOM 0 HB3 SER A 10 9.492 5.325 -4.533 1.00 0.00 H new ATOM 0 HG SER A 10 11.256 4.477 -3.274 1.00 0.00 H new ATOM 168 N LEU A 11 9.411 8.159 -4.427 1.00 0.00 N ATOM 169 CA LEU A 11 9.903 9.512 -4.833 1.00 0.00 C ATOM 170 C LEU A 11 11.309 9.766 -4.193 1.00 0.00 C ATOM 171 O LEU A 11 12.292 9.186 -4.662 1.00 0.00 O ATOM 172 CB LEU A 11 8.764 10.588 -4.688 1.00 0.00 C ATOM 173 CG LEU A 11 8.820 11.918 -5.493 1.00 0.00 C ATOM 174 CD1 LEU A 11 9.996 12.847 -5.136 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.717 11.708 -7.016 1.00 0.00 C ATOM 0 H LEU A 11 9.324 7.513 -5.212 1.00 0.00 H new ATOM 0 HA LEU A 11 10.116 9.593 -5.899 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.825 10.097 -4.944 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.707 10.854 -3.633 1.00 0.00 H new ATOM 0 HG LEU A 11 7.923 12.445 -5.168 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.948 13.747 -5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.935 13.122 -4.083 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.937 12.330 -5.322 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.762 12.673 -7.520 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.544 11.083 -7.354 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.772 11.219 -7.253 1.00 0.00 H new ATOM 187 N TRP A 12 11.343 10.547 -3.096 1.00 0.00 N ATOM 188 CA TRP A 12 12.336 10.492 -1.985 1.00 0.00 C ATOM 189 C TRP A 12 12.195 11.881 -1.301 1.00 0.00 C ATOM 190 O TRP A 12 11.362 11.983 -0.394 1.00 0.00 O ATOM 191 CB TRP A 12 13.741 9.856 -2.243 1.00 0.00 C ATOM 192 CG TRP A 12 14.938 9.973 -1.279 1.00 0.00 C ATOM 193 CD1 TRP A 12 16.248 9.695 -1.735 1.00 0.00 C ATOM 194 CD2 TRP A 12 15.092 10.315 0.065 1.00 0.00 C ATOM 195 NE1 TRP A 12 17.215 9.896 -0.741 1.00 0.00 N ATOM 196 CE2 TRP A 12 16.485 10.295 0.361 1.00 0.00 C ATOM 197 CE3 TRP A 12 14.163 10.647 1.086 1.00 0.00 C ATOM 198 CZ2 TRP A 12 16.947 10.657 1.647 1.00 0.00 C ATOM 199 CZ3 TRP A 12 14.642 11.012 2.342 1.00 0.00 C ATOM 200 CH2 TRP A 12 16.017 11.022 2.617 1.00 0.00 C ATOM 0 H TRP A 12 10.645 11.275 -2.945 1.00 0.00 H new ATOM 0 HA TRP A 12 12.121 9.697 -1.271 1.00 0.00 H new ATOM 0 HB2 TRP A 12 13.569 8.789 -2.384 1.00 0.00 H new ATOM 0 HB3 TRP A 12 14.082 10.253 -3.199 1.00 0.00 H new ATOM 0 HD1 TRP A 12 16.477 9.365 -2.737 1.00 0.00 H new ATOM 0 HE1 TRP A 12 18.225 9.775 -0.815 1.00 0.00 H new ATOM 0 HE3 TRP A 12 13.101 10.617 0.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 18.003 10.651 1.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 13.943 11.292 3.116 1.00 0.00 H new ATOM 0 HH2 TRP A 12 16.360 11.318 3.597 1.00 0.00 H new ATOM 211 N ASN A 13 12.943 12.936 -1.691 1.00 0.00 N ATOM 212 CA ASN A 13 12.796 14.279 -1.056 1.00 0.00 C ATOM 213 C ASN A 13 13.130 15.408 -2.055 1.00 0.00 C ATOM 214 O ASN A 13 14.309 15.566 -2.443 1.00 0.00 O ATOM 215 CB ASN A 13 13.513 14.406 0.323 1.00 0.00 C ATOM 216 CG ASN A 13 15.056 14.327 0.382 1.00 0.00 C ATOM 217 OD1 ASN A 13 15.714 13.647 -0.407 1.00 0.00 O ATOM 218 ND2 ASN A 13 15.636 14.849 1.452 1.00 0.00 N ATOM 219 OXT ASN A 13 12.219 16.202 -2.379 1.00 0.00 O ATOM 0 H ASN A 13 13.646 12.894 -2.429 1.00 0.00 H new ATOM 0 HA ASN A 13 11.743 14.397 -0.800 1.00 0.00 H new ATOM 0 HB2 ASN A 13 13.217 15.359 0.760 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.120 13.622 0.971 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.629 14.688 1.624 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.090 15.412 2.104 1.00 0.00 H new TER 226 ASN A 13