USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 74 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 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0424) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.615 1.065 -2.547 1.00 0.00 N ATOM 2 CA GLY A 2 3.996 -0.374 -2.644 1.00 0.00 C ATOM 3 C GLY A 2 3.404 -1.211 -1.501 1.00 0.00 C ATOM 4 O GLY A 2 2.890 -2.287 -1.727 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.655 -0.774 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.082 -0.462 -2.631 1.00 0.00 H new ATOM 8 N LYS A 3 3.535 -0.782 -0.275 1.00 0.00 N ATOM 9 CA LYS A 3 3.058 -1.594 0.846 1.00 0.00 C ATOM 10 C LYS A 3 1.793 -0.942 1.507 1.00 0.00 C ATOM 11 O LYS A 3 1.336 -1.352 2.539 1.00 0.00 O ATOM 12 CB LYS A 3 4.277 -1.761 1.752 1.00 0.00 C ATOM 13 CG LYS A 3 3.968 -1.422 3.177 1.00 0.00 C ATOM 14 CD LYS A 3 3.280 -2.622 3.849 1.00 0.00 C ATOM 15 CE LYS A 3 4.131 -3.078 5.028 1.00 0.00 C ATOM 16 NZ LYS A 3 3.533 -4.305 5.625 1.00 0.00 N ATOM 0 H LYS A 3 3.959 0.108 -0.014 1.00 0.00 H new ATOM 0 HA LYS A 3 2.694 -2.581 0.561 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.634 -2.789 1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.085 -1.122 1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.885 -1.169 3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.321 -0.546 3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.282 -2.344 4.189 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.158 -3.436 3.134 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.150 -3.280 4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.189 -2.287 5.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.113 -4.617 6.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.568 -4.097 5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.500 -5.059 4.909 1.00 0.00 H new ATOM 30 N VAL A 4 1.266 0.067 0.880 1.00 0.00 N ATOM 31 CA VAL A 4 0.095 0.853 1.231 1.00 0.00 C ATOM 32 C VAL A 4 -1.098 0.083 0.838 1.00 0.00 C ATOM 33 O VAL A 4 -1.982 -0.349 1.546 1.00 0.00 O ATOM 34 CB VAL A 4 0.162 1.900 0.270 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.456 3.214 0.872 1.00 0.00 C ATOM 36 CG2 VAL A 4 1.200 1.453 -0.542 1.00 0.00 C ATOM 0 H VAL A 4 1.684 0.405 0.013 1.00 0.00 H new ATOM 0 HA VAL A 4 0.057 1.144 2.281 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.778 2.074 -0.253 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.495 3.972 0.090 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.326 3.470 1.587 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.417 3.173 1.385 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.370 2.172 -1.344 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.108 1.350 0.052 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.936 0.486 -0.971 1.00 0.00 H new ATOM 46 N LEU A 5 -0.881 -0.234 -0.363 1.00 0.00 N ATOM 47 CA LEU A 5 -1.595 -1.132 -1.129 1.00 0.00 C ATOM 48 C LEU A 5 -1.847 -2.208 -0.203 1.00 0.00 C ATOM 49 O LEU A 5 -2.681 -3.090 -0.270 1.00 0.00 O ATOM 50 CB LEU A 5 -0.461 -1.506 -1.866 1.00 0.00 C ATOM 51 CG LEU A 5 -0.383 -0.477 -2.894 1.00 0.00 C ATOM 52 CD1 LEU A 5 1.056 -0.518 -3.326 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.427 -0.894 -3.936 1.00 0.00 C ATOM 0 H LEU A 5 -0.110 0.180 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.503 -0.846 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.435 -1.525 -1.246 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.571 -2.501 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.611 0.555 -2.626 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.223 0.226 -4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.698 -0.300 -2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.291 -1.509 -3.714 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.436 -0.171 -4.751 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.176 -1.880 -4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.412 -0.929 -3.470 1.00 0.00 H new ATOM 65 N SER A 6 -0.960 -2.027 0.673 1.00 0.00 N ATOM 66 CA SER A 6 -0.742 -2.812 1.777 1.00 0.00 C ATOM 67 C SER A 6 -0.849 -2.017 3.081 1.00 0.00 C ATOM 68 O SER A 6 -1.133 -2.565 4.126 1.00 0.00 O ATOM 69 CB SER A 6 0.567 -3.450 1.388 1.00 0.00 C ATOM 70 OG SER A 6 0.514 -4.856 1.599 1.00 0.00 O ATOM 0 H SER A 6 -0.308 -1.244 0.621 1.00 0.00 H new ATOM 0 HA SER A 6 -1.477 -3.580 2.019 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.784 -3.241 0.341 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.378 -3.018 1.974 1.00 0.00 H new ATOM 0 HG SER A 6 1.370 -5.258 1.341 1.00 0.00 H new ATOM 76 N LYS A 7 -0.723 -0.723 3.019 1.00 0.00 N ATOM 77 CA LYS A 7 -0.947 0.070 4.219 1.00 0.00 C ATOM 78 C LYS A 7 -2.347 0.709 4.129 1.00 0.00 C ATOM 79 O LYS A 7 -2.955 1.042 5.127 1.00 0.00 O ATOM 80 CB LYS A 7 0.046 1.217 4.477 1.00 0.00 C ATOM 81 CG LYS A 7 1.496 0.780 4.396 1.00 0.00 C ATOM 82 CD LYS A 7 1.864 -0.181 5.539 1.00 0.00 C ATOM 83 CE LYS A 7 2.052 0.587 6.854 1.00 0.00 C ATOM 84 NZ LYS A 7 3.389 1.245 6.855 1.00 0.00 N ATOM 0 H LYS A 7 -0.474 -0.195 2.182 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.822 -0.636 5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.129 2.011 3.751 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.145 1.640 5.463 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.676 0.292 3.438 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.143 1.656 4.434 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.081 -0.929 5.658 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.781 -0.716 5.290 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.266 1.334 6.967 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.969 -0.094 7.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.575 1.651 7.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.122 0.542 6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.404 2.001 6.141 1.00 0.00 H new ATOM 98 N ILE A 8 -2.799 1.004 2.914 1.00 0.00 N ATOM 99 CA ILE A 8 -4.019 1.726 2.670 1.00 0.00 C ATOM 100 C ILE A 8 -5.110 0.776 2.283 1.00 0.00 C ATOM 101 O ILE A 8 -6.168 0.591 2.851 1.00 0.00 O ATOM 102 CB ILE A 8 -3.684 2.495 1.447 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.894 3.688 1.762 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.820 2.780 0.595 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.800 3.107 2.529 1.00 0.00 C ATOM 0 H ILE A 8 -2.308 0.737 2.061 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.345 2.309 3.532 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.056 1.838 0.845 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.543 4.198 0.865 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.461 4.417 2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.489 3.345 -0.276 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.274 1.844 0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.553 3.366 1.150 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.114 3.895 2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.200 2.606 3.411 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.267 2.384 1.912 1.00 0.00 H new ATOM 117 N PHE A 9 -4.690 0.212 1.240 1.00 0.00 N ATOM 118 CA PHE A 9 -5.277 -0.780 0.418 1.00 0.00 C ATOM 119 C PHE A 9 -5.149 -2.046 1.205 1.00 0.00 C ATOM 120 O PHE A 9 -6.011 -2.901 1.232 1.00 0.00 O ATOM 121 CB PHE A 9 -4.199 -0.752 -0.627 1.00 0.00 C ATOM 122 CG PHE A 9 -4.003 0.610 -1.256 1.00 0.00 C ATOM 123 CD1 PHE A 9 -4.849 1.112 -2.197 1.00 0.00 C ATOM 124 CD2 PHE A 9 -2.905 1.350 -0.882 1.00 0.00 C ATOM 125 CE1 PHE A 9 -4.585 2.361 -2.751 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.620 2.586 -1.414 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.471 3.106 -2.366 1.00 0.00 C ATOM 0 H PHE A 9 -3.775 0.470 0.872 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.305 -0.673 0.071 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.260 -1.074 -0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.442 -1.472 -1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.715 0.548 -2.510 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.237 0.942 -0.138 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.257 2.762 -3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.749 3.137 -1.093 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.278 4.073 -2.806 1.00 0.00 H new