USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 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 -18:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.281 6.488 7.309 1.00 0.00 N ATOM 36 CA LYS A 3 -5.875 6.113 7.428 1.00 0.00 C ATOM 37 C LYS A 3 -5.634 4.686 6.958 1.00 0.00 C ATOM 38 O LYS A 3 -4.571 4.120 7.208 1.00 0.00 O ATOM 39 CB LYS A 3 -5.399 6.279 8.872 1.00 0.00 C ATOM 40 CG LYS A 3 -3.887 6.229 9.025 1.00 0.00 C ATOM 41 CD LYS A 3 -3.392 7.262 10.024 1.00 0.00 C ATOM 42 CE LYS A 3 -2.158 6.774 10.767 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.147 7.854 10.935 1.00 0.00 N ATOM 0 HA LYS A 3 -5.301 6.779 6.784 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.763 7.231 9.259 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.844 5.495 9.485 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.586 5.233 9.351 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.417 6.403 8.057 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.160 8.191 9.503 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.183 7.486 10.739 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.450 6.395 11.746 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.712 5.941 10.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.322 7.481 11.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.849 8.199 10.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.563 8.638 11.476 1.00 0.00 H new ATOM 57 N VAL A 4 -6.593 4.119 6.223 1.00 0.00 N ATOM 58 CA VAL A 4 -6.413 2.781 5.677 1.00 0.00 C ATOM 59 C VAL A 4 -5.185 2.792 4.777 1.00 0.00 C ATOM 60 O VAL A 4 -4.604 1.754 4.461 1.00 0.00 O ATOM 61 CB VAL A 4 -7.643 2.314 4.874 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.451 0.890 4.375 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.904 2.426 5.717 1.00 0.00 C ATOM 0 H VAL A 4 -7.485 4.559 5.997 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.284 2.082 6.504 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.754 2.964 4.006 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.331 0.580 3.811 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.573 0.845 3.731 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.312 0.222 5.225 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.762 2.092 5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.804 1.803 6.606 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.050 3.464 6.017 1.00 0.00 H new ATOM 73 N PHE A 5 -4.792 4.009 4.402 1.00 0.00 N ATOM 74 CA PHE A 5 -3.628 4.255 3.575 1.00 0.00 C ATOM 75 C PHE A 5 -2.453 3.395 4.009 1.00 0.00 C ATOM 76 O PHE A 5 -1.611 3.012 3.200 1.00 0.00 O ATOM 77 CB PHE A 5 -3.258 5.733 3.682 1.00 0.00 C ATOM 78 CG PHE A 5 -2.334 6.208 2.597 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.827 6.530 1.343 1.00 0.00 C ATOM 80 CD2 PHE A 5 -0.974 6.331 2.831 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.980 6.967 0.342 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.123 6.767 1.834 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.626 7.086 0.588 1.00 0.00 C ATOM 0 H PHE A 5 -5.286 4.860 4.672 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.864 3.997 2.543 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.170 6.329 3.656 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.789 5.911 4.650 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.885 6.439 1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.575 6.083 3.803 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.376 7.215 -0.631 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.935 6.858 2.029 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.038 7.428 -0.192 1.00 0.00 H new ATOM 93 N LYS A 6 -2.413 3.097 5.295 1.00 0.00 N ATOM 94 CA LYS A 6 -1.351 2.276 5.858 1.00 0.00 C ATOM 95 C LYS A 6 -1.371 0.893 5.226 1.00 0.00 C ATOM 96 O LYS A 6 -0.344 0.398 4.761 1.00 0.00 O ATOM 97 CB LYS A 6 -1.500 2.170 7.378 1.00 0.00 C ATOM 98 CG LYS A 6 -0.256 2.597 8.141 1.00 0.00 C ATOM 99 CD LYS A 6 0.757 1.467 8.232 1.00 0.00 C ATOM 100 CE LYS A 6 1.933 1.843 9.118 1.00 0.00 C ATOM 101 NZ LYS A 6 3.074 0.899 8.958 1.00 0.00 N ATOM 0 H LYS A 6 -3.106 3.412 5.974 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.393 2.749 5.641 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.341 2.786 7.696 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.742 1.140 7.640 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.199 3.456 7.647 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.536 2.918 9.144 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.273 0.574 8.628 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.117 1.219 7.234 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.261 2.854 8.876 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.614 1.853 10.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.855 1.191 9.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.768 -0.062 9.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.396 0.908 7.969 1.00 0.00 H new ATOM 115 N ARG A 7 -2.550 0.279 5.191 1.00 0.00 N ATOM 116 CA ARG A 7 -2.690 -1.038 4.587 1.00 0.00 C ATOM 117 C ARG A 7 -2.366 -0.952 3.104 1.00 0.00 C ATOM 118 O ARG A 7 -1.712 -1.833 2.546 1.00 0.00 O ATOM 119 CB ARG A 7 -4.105 -1.580 4.788 1.00 0.00 C ATOM 120 CG ARG A 7 -4.224 -2.556 5.948 1.00 0.00 C ATOM 121 CD ARG A 7 -4.382 -1.830 7.274 1.00 0.00 C ATOM 122 NE ARG A 7 -5.281 -2.539 8.182 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.991 -3.709 8.748 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.829 -4.302 8.505 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.866 -4.287 9.560 1.00 0.00 N ATOM 0 H ARG A 7 -3.413 0.669 5.570 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.994 -1.723 5.071 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.785 -0.745 4.956 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.429 -2.075 3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.080 -3.211 5.787 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.339 -3.191 5.983 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.405 -1.718 7.745 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.766 -0.826 7.094 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.183 -2.113 8.395 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.152 -3.862 7.882 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.613 -5.198 8.942 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.760 -3.835 9.751 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.644 -5.183 9.994 1.00 0.00 H new ATOM 139 N LEU A 8 -2.811 0.132 2.478 1.00 0.00 N ATOM 140 CA LEU A 8 -2.548 0.352 1.066 1.00 0.00 C ATOM 141 C LEU A 8 -1.055 0.549 0.856 1.00 0.00 C ATOM 142 O LEU A 8 -0.474 0.024 -0.094 1.00 0.00 O ATOM 143 CB LEU A 8 -3.324 1.569 0.556 1.00 0.00 C ATOM 144 CG LEU A 8 -4.593 1.243 -0.233 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.792 1.156 0.699 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.830 2.285 -1.315 1.00 0.00 C ATOM 0 H LEU A 8 -3.354 0.869 2.927 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.879 -0.520 0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.594 2.192 1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.664 2.163 -0.076 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.461 0.274 -0.714 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.686 0.923 0.121 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.623 0.372 1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.927 2.110 1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.737 2.037 -1.866 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.941 3.267 -0.856 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.982 2.298 -1.999 1.00 0.00 H new ATOM 158 N GLU A 9 -0.434 1.297 1.766 1.00 0.00 N ATOM 159 CA GLU A 9 0.998 1.544 1.691 1.00 0.00 C ATOM 160 C GLU A 9 1.763 0.231 1.807 1.00 0.00 C ATOM 161 O GLU A 9 2.866 0.095 1.276 1.00 0.00 O ATOM 162 CB GLU A 9 1.432 2.508 2.798 1.00 0.00 C ATOM 163 CG GLU A 9 1.615 3.939 2.321 1.00 0.00 C ATOM 164 CD GLU A 9 2.565 4.729 3.200 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.654 4.206 3.518 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.220 5.870 3.571 1.00 0.00 O ATOM 0 H GLU A 9 -0.900 1.739 2.558 1.00 0.00 H new ATOM 0 HA GLU A 9 1.223 1.999 0.727 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.688 2.492 3.595 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.369 2.155 3.229 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.993 3.932 1.299 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.646 4.438 2.299 1.00 0.00 H new ATOM 173 N LYS A 10 1.166 -0.740 2.497 1.00 0.00 N ATOM 174 CA LYS A 10 1.792 -2.043 2.667 1.00 0.00 C ATOM 175 C LYS A 10 1.809 -2.798 1.344 1.00 0.00 C ATOM 176 O LYS A 10 2.820 -3.389 0.965 1.00 0.00 O ATOM 177 CB LYS A 10 1.048 -2.857 3.728 1.00 0.00 C ATOM 178 CG LYS A 10 1.671 -2.764 5.112 1.00 0.00 C ATOM 179 CD LYS A 10 1.116 -3.827 6.048 1.00 0.00 C ATOM 180 CE LYS A 10 0.435 -3.206 7.258 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.445 -4.181 7.960 1.00 0.00 N ATOM 0 H LYS A 10 0.254 -0.646 2.944 1.00 0.00 H new ATOM 0 HA LYS A 10 2.819 -1.893 2.998 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.015 -2.513 3.780 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.021 -3.902 3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.752 -2.876 5.033 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.483 -1.775 5.531 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.403 -4.451 5.509 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.924 -4.479 6.379 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.191 -2.836 7.950 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.156 -2.346 6.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.891 -3.720 8.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.182 -4.516 7.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.123 -4.990 8.285 1.00 0.00 H new ATOM 195 N SER A 11 0.680 -2.767 0.641 1.00 0.00 N ATOM 196 CA SER A 11 0.562 -3.440 -0.646 1.00 0.00 C ATOM 197 C SER A 11 1.394 -2.728 -1.709 1.00 0.00 C ATOM 198 O SER A 11 1.861 -3.349 -2.663 1.00 0.00 O ATOM 199 CB SER A 11 -0.904 -3.499 -1.081 1.00 0.00 C ATOM 200 OG SER A 11 -1.422 -2.199 -1.305 1.00 0.00 O ATOM 0 H SER A 11 -0.165 -2.282 0.942 1.00 0.00 H new ATOM 0 HA SER A 11 0.941 -4.456 -0.535 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.993 -4.091 -1.992 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.494 -4.002 -0.315 1.00 0.00 H new ATOM 0 HG SER A 11 -0.850 -1.538 -0.862 1.00 0.00 H new