USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.008 0.367 -0.496 1.00 0.00 N ATOM 23 CA LEU A 2 7.062 1.439 -0.917 1.00 0.00 C ATOM 24 C LEU A 2 5.811 0.818 -1.541 1.00 0.00 C ATOM 25 O LEU A 2 4.698 1.209 -1.248 1.00 0.00 O ATOM 26 CB LEU A 2 7.829 2.261 -1.954 1.00 0.00 C ATOM 27 CG LEU A 2 9.062 2.884 -1.300 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.022 3.378 -2.383 1.00 0.00 C ATOM 29 CD2 LEU A 2 8.633 4.063 -0.424 1.00 0.00 C ATOM 0 HA LEU A 2 6.730 2.052 -0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.128 1.626 -2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.187 3.042 -2.362 1.00 0.00 H new ATOM 0 HG LEU A 2 9.563 2.136 -0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.901 3.822 -1.915 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.328 2.539 -3.008 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.522 4.126 -2.999 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.512 4.508 0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.132 4.810 -1.039 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.950 3.712 0.349 1.00 0.00 H new ATOM 41 N GLY A 3 5.985 -0.151 -2.397 1.00 0.00 N ATOM 42 CA GLY A 3 4.805 -0.800 -3.035 1.00 0.00 C ATOM 43 C GLY A 3 3.857 -1.306 -1.949 1.00 0.00 C ATOM 44 O GLY A 3 2.651 -1.216 -2.072 1.00 0.00 O ATOM 0 H GLY A 3 6.892 -0.521 -2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.290 -0.089 -3.681 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.128 -1.628 -3.666 1.00 0.00 H new ATOM 48 N LYS A 4 4.391 -1.837 -0.883 1.00 0.00 N ATOM 49 CA LYS A 4 3.521 -2.346 0.214 1.00 0.00 C ATOM 50 C LYS A 4 2.644 -1.214 0.755 1.00 0.00 C ATOM 51 O LYS A 4 1.548 -1.436 1.231 1.00 0.00 O ATOM 52 CB LYS A 4 4.487 -2.836 1.292 1.00 0.00 C ATOM 53 CG LYS A 4 4.990 -4.235 0.930 1.00 0.00 C ATOM 54 CD LYS A 4 3.849 -5.244 1.081 1.00 0.00 C ATOM 55 CE LYS A 4 3.317 -5.202 2.515 1.00 0.00 C ATOM 56 NZ LYS A 4 2.961 -6.612 2.835 1.00 0.00 N ATOM 0 H LYS A 4 5.393 -1.940 -0.725 1.00 0.00 H new ATOM 0 HA LYS A 4 2.851 -3.138 -0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.328 -2.148 1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.987 -2.857 2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.365 -4.245 -0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.822 -4.512 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.049 -5.012 0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.202 -6.247 0.842 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.070 -4.819 3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.449 -4.548 2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.588 -6.664 3.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.238 -6.948 2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.808 -7.210 2.757 1.00 0.00 H new ATOM 70 N ILE A 5 3.119 -0.002 0.685 1.00 0.00 N ATOM 71 CA ILE A 5 2.315 1.146 1.192 1.00 0.00 C ATOM 72 C ILE A 5 1.225 1.510 0.184 1.00 0.00 C ATOM 73 O ILE A 5 0.050 1.510 0.494 1.00 0.00 O ATOM 74 CB ILE A 5 3.313 2.294 1.342 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.290 1.973 2.475 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.560 3.585 1.670 1.00 0.00 C ATOM 77 CD1 ILE A 5 3.536 1.936 3.806 1.00 0.00 C ATOM 0 H ILE A 5 4.030 0.244 0.298 1.00 0.00 H new ATOM 0 HA ILE A 5 1.815 0.917 2.133 1.00 0.00 H new ATOM 0 HB ILE A 5 3.864 2.421 0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.773 1.013 2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.079 2.724 2.513 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.271 4.404 1.777 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.862 3.814 0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.010 3.458 2.602 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.233 1.707 4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.074 2.906 3.990 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.763 1.168 3.765 1.00 0.00 H new ATOM 89 N TRP A 6 1.609 1.820 -1.020 1.00 0.00 N ATOM 90 CA TRP A 6 0.607 2.185 -2.059 1.00 0.00 C ATOM 91 C TRP A 6 -0.360 1.022 -2.291 1.00 0.00 C ATOM 92 O TRP A 6 -1.539 1.214 -2.513 1.00 0.00 O ATOM 93 CB TRP A 6 1.440 2.450 -3.310 1.00 0.00 C ATOM 94 CG TRP A 6 2.580 3.347 -2.957 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.884 3.044 -3.132 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.541 4.672 -2.359 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.650 4.100 -2.679 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.869 5.130 -2.196 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.494 5.512 -1.948 1.00 0.00 C ATOM 100 CZ2 TRP A 6 4.148 6.382 -1.644 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.769 6.772 -1.391 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.094 7.206 -1.240 1.00 0.00 C ATOM 0 H TRP A 6 2.580 1.837 -1.332 1.00 0.00 H new ATOM 0 HA TRP A 6 0.000 3.045 -1.776 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.813 1.511 -3.719 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.823 2.911 -4.082 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.265 2.127 -3.556 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.670 4.117 -2.699 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.470 5.187 -2.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.170 6.711 -1.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.956 7.410 -1.077 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.300 8.176 -0.812 1.00 0.00 H new ATOM 113 N LYS A 7 0.133 -0.182 -2.238 1.00 0.00 N ATOM 114 CA LYS A 7 -0.750 -1.362 -2.454 1.00 0.00 C ATOM 115 C LYS A 7 -1.405 -1.780 -1.135 1.00 0.00 C ATOM 116 O LYS A 7 -2.436 -2.422 -1.117 1.00 0.00 O ATOM 117 CB LYS A 7 0.180 -2.464 -2.965 1.00 0.00 C ATOM 118 CG LYS A 7 -0.598 -3.777 -3.078 1.00 0.00 C ATOM 119 CD LYS A 7 0.322 -4.947 -2.723 1.00 0.00 C ATOM 120 CE LYS A 7 0.461 -5.044 -1.203 1.00 0.00 C ATOM 121 NZ LYS A 7 0.954 -6.427 -0.949 1.00 0.00 N ATOM 0 H LYS A 7 1.112 -0.401 -2.054 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.557 -1.152 -3.156 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.590 -2.187 -3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.024 -2.586 -2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.458 -3.761 -2.409 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.984 -3.898 -4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.084 -5.877 -3.122 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.301 -4.805 -3.180 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.160 -4.299 -0.822 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.494 -4.868 -0.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.074 -6.570 0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.265 -7.114 -1.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.867 -6.563 -1.427 1.00 0.00 H new ATOM 135 N GLY A 8 -0.813 -1.420 -0.029 1.00 0.00 N ATOM 136 CA GLY A 8 -1.401 -1.796 1.287 1.00 0.00 C ATOM 137 C GLY A 8 -2.543 -0.836 1.629 1.00 0.00 C ATOM 138 O GLY A 8 -3.463 -1.181 2.345 1.00 0.00 O ATOM 0 H GLY A 8 0.052 -0.882 0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.771 -2.821 1.252 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.636 -1.759 2.063 1.00 0.00 H new ATOM 142 N ILE A 9 -2.493 0.366 1.123 1.00 0.00 N ATOM 143 CA ILE A 9 -3.578 1.345 1.420 1.00 0.00 C ATOM 144 C ILE A 9 -4.781 1.093 0.509 1.00 0.00 C ATOM 145 O ILE A 9 -5.918 1.143 0.935 1.00 0.00 O ATOM 146 CB ILE A 9 -2.965 2.715 1.136 1.00 0.00 C ATOM 147 CG1 ILE A 9 -1.978 3.073 2.250 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.074 3.769 1.083 1.00 0.00 C ATOM 149 CD1 ILE A 9 -2.748 3.375 3.537 1.00 0.00 C ATOM 0 H ILE A 9 -1.749 0.713 0.517 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.937 1.266 2.446 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.442 2.687 0.180 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.284 2.249 2.414 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.382 3.938 1.959 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.637 4.747 0.880 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.779 3.516 0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.596 3.796 2.039 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.045 3.630 4.330 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.424 4.213 3.368 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.324 2.497 3.831 1.00 0.00 H new ATOM 161 N LYS A 10 -4.536 0.820 -0.740 1.00 0.00 N ATOM 162 CA LYS A 10 -5.663 0.563 -1.683 1.00 0.00 C ATOM 163 C LYS A 10 -6.259 -0.824 -1.425 1.00 0.00 C ATOM 164 O LYS A 10 -7.378 -1.109 -1.802 1.00 0.00 O ATOM 165 CB LYS A 10 -5.039 0.630 -3.076 1.00 0.00 C ATOM 166 CG LYS A 10 -4.006 -0.487 -3.230 1.00 0.00 C ATOM 167 CD LYS A 10 -4.312 -1.297 -4.491 1.00 0.00 C ATOM 168 CE LYS A 10 -3.793 -0.546 -5.719 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.758 -0.873 -6.805 1.00 0.00 N ATOM 0 H LYS A 10 -3.604 0.763 -1.151 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.473 1.284 -1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.813 0.531 -3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.566 1.600 -3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.004 -0.063 -3.292 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.024 -1.136 -2.355 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.844 -2.279 -4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.386 -1.461 -4.579 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.752 0.528 -5.537 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.783 -0.864 -5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.469 -0.394 -7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.770 -1.901 -6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.709 -0.553 -6.532 1.00 0.00 H new ATOM 183 N SER A 11 -5.518 -1.688 -0.785 1.00 0.00 N ATOM 184 CA SER A 11 -6.044 -3.055 -0.504 1.00 0.00 C ATOM 185 C SER A 11 -6.953 -3.026 0.728 1.00 0.00 C ATOM 186 O SER A 11 -7.844 -3.839 0.875 1.00 0.00 O ATOM 187 CB SER A 11 -4.805 -3.908 -0.237 1.00 0.00 C ATOM 188 OG SER A 11 -5.197 -5.264 -0.067 1.00 0.00 O ATOM 0 H SER A 11 -4.573 -1.507 -0.445 1.00 0.00 H new ATOM 0 HA SER A 11 -6.638 -3.448 -1.329 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.104 -3.821 -1.067 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.289 -3.552 0.655 1.00 0.00 H new ATOM 0 HG SER A 11 -4.404 -5.815 0.103 1.00 0.00 H new ATOM 194 N LEU A 12 -6.734 -2.094 1.613 1.00 0.00 N ATOM 195 CA LEU A 12 -7.584 -2.009 2.835 1.00 0.00 C ATOM 196 C LEU A 12 -8.918 -1.334 2.503 1.00 0.00 C ATOM 197 O LEU A 12 -9.911 -1.537 3.172 1.00 0.00 O ATOM 198 CB LEU A 12 -6.782 -1.157 3.819 1.00 0.00 C ATOM 199 CG LEU A 12 -6.858 -1.780 5.214 1.00 0.00 C ATOM 200 CD1 LEU A 12 -5.695 -2.754 5.404 1.00 0.00 C ATOM 201 CD2 LEU A 12 -6.774 -0.674 6.269 1.00 0.00 C ATOM 0 H LEU A 12 -6.003 -1.386 1.544 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.817 -2.992 3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.743 -1.090 3.495 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.176 -0.141 3.841 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.801 -2.317 5.321 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.750 -3.197 6.398 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.753 -3.541 4.652 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.751 -2.219 5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.828 -1.116 7.264 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.831 -0.138 6.160 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.603 0.021 6.135 1.00 0.00 H new ATOM 213 N PHE A 13 -8.946 -0.532 1.474 1.00 0.00 N ATOM 214 CA PHE A 13 -10.215 0.156 1.099 1.00 0.00 C ATOM 215 C PHE A 13 -11.198 -0.846 0.487 1.00 0.00 C ATOM 216 O PHE A 13 -10.986 -1.341 -0.602 1.00 0.00 O ATOM 217 CB PHE A 13 -9.806 1.206 0.066 1.00 0.00 C ATOM 218 CG PHE A 13 -9.650 2.547 0.744 1.00 0.00 C ATOM 219 CD1 PHE A 13 -8.484 2.836 1.461 1.00 0.00 C ATOM 220 CD2 PHE A 13 -10.672 3.499 0.654 1.00 0.00 C ATOM 221 CE1 PHE A 13 -8.338 4.079 2.089 1.00 0.00 C ATOM 222 CE2 PHE A 13 -10.527 4.741 1.282 1.00 0.00 C ATOM 223 CZ PHE A 13 -9.360 5.032 2.000 1.00 0.00 C ATOM 0 H PHE A 13 -8.146 -0.323 0.877 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.712 0.604 1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.870 0.917 -0.411 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.558 1.270 -0.721 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.696 2.100 1.530 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -11.572 3.275 0.100 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.438 4.303 2.642 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.315 5.476 1.213 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.249 5.991 2.485 1.00 0.00 H new