USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 138 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 5 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.116) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= 0.834 (180deg=0.397) USER MOD Single : A 8 LYS NZ :NH3+ 174:sc= -0.216 (180deg=-0.304) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.14) USER MOD Single : A 13 SER OG : rot -12:sc= -0.371 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N LYS A 4 -3.386 7.389 -1.365 1.00 0.00 N ATOM 54 CA LYS A 4 -2.045 7.037 -1.784 1.00 0.00 C ATOM 55 C LYS A 4 -1.276 6.408 -0.636 1.00 0.00 C ATOM 56 O LYS A 4 -0.368 5.609 -0.850 1.00 0.00 O ATOM 57 CB LYS A 4 -1.309 8.271 -2.306 1.00 0.00 C ATOM 58 CG LYS A 4 -1.121 9.354 -1.254 1.00 0.00 C ATOM 59 CD LYS A 4 -2.047 10.537 -1.501 1.00 0.00 C ATOM 60 CE LYS A 4 -1.951 11.565 -0.384 1.00 0.00 C ATOM 61 NZ LYS A 4 -1.444 12.875 -0.878 1.00 0.00 N ATOM 0 HA LYS A 4 -2.116 6.308 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.332 7.969 -2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.863 8.686 -3.148 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.314 8.939 -0.265 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.085 9.693 -1.261 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.793 11.007 -2.451 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.075 10.184 -1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.933 11.703 0.068 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.290 11.191 0.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.393 13.548 -0.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.496 12.749 -1.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.088 13.244 -1.606 1.00 0.00 H new ATOM 75 N LYS A 5 -1.665 6.756 0.583 1.00 0.00 N ATOM 76 CA LYS A 5 -1.029 6.207 1.764 1.00 0.00 C ATOM 77 C LYS A 5 -1.464 4.761 1.939 1.00 0.00 C ATOM 78 O LYS A 5 -0.647 3.881 2.234 1.00 0.00 O ATOM 79 CB LYS A 5 -1.357 7.054 3.003 1.00 0.00 C ATOM 80 CG LYS A 5 -2.711 6.765 3.636 1.00 0.00 C ATOM 81 CD LYS A 5 -3.408 8.048 4.059 1.00 0.00 C ATOM 82 CE LYS A 5 -2.648 8.764 5.165 1.00 0.00 C ATOM 83 NZ LYS A 5 -1.997 10.009 4.673 1.00 0.00 N ATOM 0 H LYS A 5 -2.418 7.416 0.776 1.00 0.00 H new ATOM 0 HA LYS A 5 0.054 6.231 1.641 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.581 6.893 3.751 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.319 8.107 2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.338 6.225 2.927 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.579 6.118 4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.506 8.709 3.198 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.417 7.818 4.401 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.333 9.009 5.977 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.891 8.096 5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.695 10.586 5.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.168 9.762 4.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.673 10.549 4.096 1.00 0.00 H new ATOM 97 N PHE A 6 -2.750 4.497 1.715 1.00 0.00 N ATOM 98 CA PHE A 6 -3.221 3.136 1.821 1.00 0.00 C ATOM 99 C PHE A 6 -2.718 2.332 0.628 1.00 0.00 C ATOM 100 O PHE A 6 -2.609 1.106 0.684 1.00 0.00 O ATOM 101 CB PHE A 6 -4.748 3.050 2.015 1.00 0.00 C ATOM 102 CG PHE A 6 -5.627 3.492 0.876 1.00 0.00 C ATOM 103 CD1 PHE A 6 -5.383 3.111 -0.435 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.740 4.275 1.144 1.00 0.00 C ATOM 105 CE1 PHE A 6 -6.229 3.512 -1.452 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.588 4.672 0.132 1.00 0.00 C ATOM 107 CZ PHE A 6 -7.332 4.292 -1.167 1.00 0.00 C ATOM 0 H PHE A 6 -3.457 5.189 1.467 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.807 2.691 2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.998 2.015 2.249 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.008 3.646 2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.525 2.496 -0.663 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.945 4.578 2.160 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.027 3.215 -2.470 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.452 5.280 0.357 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.993 4.604 -1.962 1.00 0.00 H new ATOM 117 N LYS A 7 -2.349 3.042 -0.437 1.00 0.00 N ATOM 118 CA LYS A 7 -1.790 2.400 -1.614 1.00 0.00 C ATOM 119 C LYS A 7 -0.382 1.925 -1.293 1.00 0.00 C ATOM 120 O LYS A 7 0.093 0.923 -1.831 1.00 0.00 O ATOM 121 CB LYS A 7 -1.757 3.366 -2.799 1.00 0.00 C ATOM 122 CG LYS A 7 -2.472 2.841 -4.034 1.00 0.00 C ATOM 123 CD LYS A 7 -3.962 2.669 -3.790 1.00 0.00 C ATOM 124 CE LYS A 7 -4.355 1.201 -3.733 1.00 0.00 C ATOM 125 NZ LYS A 7 -5.761 1.015 -3.274 1.00 0.00 N ATOM 0 H LYS A 7 -2.428 4.057 -0.504 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.417 1.552 -1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.212 4.310 -2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.719 3.579 -3.054 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.316 3.529 -4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.038 1.885 -4.327 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.236 3.156 -2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.521 3.165 -4.584 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.234 0.755 -4.720 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.681 0.671 -3.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.920 0.015 -3.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.931 1.600 -2.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.414 1.300 -4.031 1.00 0.00 H new ATOM 139 N LYS A 8 0.268 2.644 -0.380 1.00 0.00 N ATOM 140 CA LYS A 8 1.610 2.298 0.055 1.00 0.00 C ATOM 141 C LYS A 8 1.574 0.921 0.671 1.00 0.00 C ATOM 142 O LYS A 8 2.383 0.037 0.358 1.00 0.00 O ATOM 143 CB LYS A 8 2.128 3.324 1.066 1.00 0.00 C ATOM 144 CG LYS A 8 2.934 4.448 0.436 1.00 0.00 C ATOM 145 CD LYS A 8 2.325 4.894 -0.882 1.00 0.00 C ATOM 146 CE LYS A 8 2.235 6.408 -0.979 1.00 0.00 C ATOM 147 NZ LYS A 8 1.959 6.855 -2.373 1.00 0.00 N ATOM 0 H LYS A 8 -0.119 3.472 0.072 1.00 0.00 H new ATOM 0 HA LYS A 8 2.287 2.303 -0.799 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.281 3.752 1.602 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.747 2.814 1.804 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.980 5.294 1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.959 4.115 0.271 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.926 4.512 -1.708 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.329 4.463 -0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.447 6.769 -0.318 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.169 6.851 -0.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.804 7.883 -2.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.771 6.621 -2.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.110 6.373 -2.730 1.00 0.00 H new ATOM 161 N LYS A 9 0.592 0.741 1.529 1.00 0.00 N ATOM 162 CA LYS A 9 0.401 -0.544 2.179 1.00 0.00 C ATOM 163 C LYS A 9 0.030 -1.594 1.144 1.00 0.00 C ATOM 164 O LYS A 9 0.289 -2.784 1.329 1.00 0.00 O ATOM 165 CB LYS A 9 -0.651 -0.457 3.297 1.00 0.00 C ATOM 166 CG LYS A 9 -2.085 -0.728 2.852 1.00 0.00 C ATOM 167 CD LYS A 9 -3.036 0.349 3.349 1.00 0.00 C ATOM 168 CE LYS A 9 -3.911 -0.152 4.488 1.00 0.00 C ATOM 169 NZ LYS A 9 -4.972 -1.081 4.008 1.00 0.00 N ATOM 0 H LYS A 9 -0.082 1.459 1.793 1.00 0.00 H new ATOM 0 HA LYS A 9 1.338 -0.839 2.651 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.388 -1.169 4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.606 0.537 3.742 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.126 -0.777 1.764 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.406 -1.700 3.227 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.463 1.214 3.684 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.667 0.684 2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.290 -0.660 5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.373 0.697 4.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.546 -1.399 4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.580 -0.589 3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.531 -1.904 3.550 1.00 0.00 H new ATOM 183 N LEU A 10 -0.535 -1.141 0.029 1.00 0.00 N ATOM 184 CA LEU A 10 -0.889 -2.048 -1.050 1.00 0.00 C ATOM 185 C LEU A 10 0.368 -2.421 -1.812 1.00 0.00 C ATOM 186 O LEU A 10 0.386 -3.390 -2.573 1.00 0.00 O ATOM 187 CB LEU A 10 -1.919 -1.411 -1.985 1.00 0.00 C ATOM 188 CG LEU A 10 -2.640 -2.384 -2.920 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.943 -1.777 -3.419 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.743 -2.765 -4.092 1.00 0.00 C ATOM 0 H LEU A 10 -0.755 -0.161 -0.147 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.341 -2.947 -0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.664 -0.894 -1.380 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.418 -0.655 -2.590 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.875 -3.289 -2.360 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.442 -2.483 -4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.590 -1.557 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.731 -0.856 -3.962 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.273 -3.458 -4.746 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.476 -1.869 -4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.837 -3.241 -3.717 1.00 0.00 H new ATOM 202 N LEU A 11 1.439 -1.671 -1.565 1.00 0.00 N ATOM 203 CA LEU A 11 2.711 -1.961 -2.192 1.00 0.00 C ATOM 204 C LEU A 11 3.261 -3.216 -1.555 1.00 0.00 C ATOM 205 O LEU A 11 3.640 -4.168 -2.235 1.00 0.00 O ATOM 206 CB LEU A 11 3.694 -0.810 -2.004 1.00 0.00 C ATOM 207 CG LEU A 11 3.143 0.580 -2.320 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.171 1.648 -1.962 1.00 0.00 C ATOM 209 CD2 LEU A 11 2.760 0.681 -3.788 1.00 0.00 C ATOM 0 H LEU A 11 1.445 -0.866 -0.939 1.00 0.00 H new ATOM 0 HA LEU A 11 2.569 -2.097 -3.264 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.043 -0.818 -0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.564 -0.990 -2.636 1.00 0.00 H new ATOM 0 HG LEU A 11 2.247 0.743 -1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.767 2.634 -2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.401 1.589 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.081 1.485 -2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.370 1.678 -3.994 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.639 0.500 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.996 -0.062 -4.017 1.00 0.00 H new ATOM 221 N LYS A 12 3.258 -3.221 -0.227 1.00 0.00 N ATOM 222 CA LYS A 12 3.718 -4.379 0.522 1.00 0.00 C ATOM 223 C LYS A 12 2.898 -5.594 0.108 1.00 0.00 C ATOM 224 O LYS A 12 3.416 -6.709 0.031 1.00 0.00 O ATOM 225 CB LYS A 12 3.626 -4.104 2.037 1.00 0.00 C ATOM 226 CG LYS A 12 2.901 -5.173 2.855 1.00 0.00 C ATOM 227 CD LYS A 12 1.437 -4.816 3.068 1.00 0.00 C ATOM 228 CE LYS A 12 0.713 -5.862 3.904 1.00 0.00 C ATOM 229 NZ LYS A 12 -0.737 -5.936 3.562 1.00 0.00 N ATOM 0 H LYS A 12 2.944 -2.440 0.349 1.00 0.00 H new ATOM 0 HA LYS A 12 4.765 -4.582 0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.636 -3.992 2.431 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.119 -3.151 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.972 -6.133 2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.392 -5.289 3.821 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.368 -3.846 3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.943 -4.718 2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.174 -6.837 3.746 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.826 -5.624 4.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.237 -6.488 4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.134 -4.976 3.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.852 -6.396 2.636 1.00 0.00 H new ATOM 243 N SER A 13 1.623 -5.365 -0.195 1.00 0.00 N ATOM 244 CA SER A 13 0.760 -6.440 -0.643 1.00 0.00 C ATOM 245 C SER A 13 1.045 -6.738 -2.104 1.00 0.00 C ATOM 246 O SER A 13 0.835 -7.846 -2.573 1.00 0.00 O ATOM 247 CB SER A 13 -0.711 -6.072 -0.449 1.00 0.00 C ATOM 248 OG SER A 13 -1.107 -5.056 -1.356 1.00 0.00 O ATOM 0 H SER A 13 1.173 -4.451 -0.137 1.00 0.00 H new ATOM 0 HA SER A 13 0.963 -7.330 -0.047 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.332 -6.956 -0.594 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.872 -5.733 0.574 1.00 0.00 H new ATOM 0 HG SER A 13 -0.314 -4.675 -1.787 1.00 0.00 H new ATOM 254 N LEU A 14 1.554 -5.746 -2.822 1.00 0.00 N ATOM 255 CA LEU A 14 1.895 -5.940 -4.219 1.00 0.00 C ATOM 256 C LEU A 14 3.017 -6.969 -4.318 1.00 0.00 C ATOM 257 O LEU A 14 3.162 -7.648 -5.334 1.00 0.00 O ATOM 258 CB LEU A 14 2.297 -4.601 -4.872 1.00 0.00 C ATOM 259 CG LEU A 14 3.689 -4.544 -5.531 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.603 -3.955 -6.929 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.654 -3.732 -4.679 1.00 0.00 C ATOM 0 H LEU A 14 1.737 -4.809 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 14 1.026 -6.313 -4.761 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.552 -4.354 -5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.249 -3.823 -4.110 1.00 0.00 H new ATOM 0 HG LEU A 14 4.065 -5.564 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.598 -3.925 -7.373 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.949 -4.573 -7.545 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.200 -2.944 -6.874 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.631 -3.704 -5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.275 -2.716 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.748 -4.193 -3.696 1.00 0.00 H new ATOM 273 N LYS A 15 3.807 -7.084 -3.248 1.00 0.00 N ATOM 274 CA LYS A 15 4.904 -8.036 -3.228 1.00 0.00 C ATOM 275 C LYS A 15 4.416 -9.442 -2.850 1.00 0.00 C ATOM 276 O LYS A 15 4.547 -10.377 -3.641 1.00 0.00 O ATOM 277 CB LYS A 15 6.025 -7.536 -2.284 1.00 0.00 C ATOM 278 CG LYS A 15 6.329 -8.419 -1.072 1.00 0.00 C ATOM 279 CD LYS A 15 6.708 -9.836 -1.477 1.00 0.00 C ATOM 280 CE LYS A 15 8.055 -10.249 -0.901 1.00 0.00 C ATOM 281 NZ LYS A 15 9.189 -9.885 -1.800 1.00 0.00 N ATOM 0 H LYS A 15 3.704 -6.533 -2.396 1.00 0.00 H new ATOM 0 HA LYS A 15 5.320 -8.111 -4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.940 -7.426 -2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.754 -6.543 -1.925 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.143 -7.977 -0.497 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.457 -8.450 -0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.939 -10.529 -1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.741 -9.906 -2.564 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.195 -9.772 0.069 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.060 -11.326 -0.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.086 -10.185 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.071 -10.360 -2.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.202 -8.855 -1.943 1.00 0.00 H new