USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 52 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot -40:sc= 0.203 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 14.425 8.125 0.919 1.00 0.00 N1+ ATOM 2 CA PHE A 1 13.503 7.009 1.273 1.00 0.00 C ATOM 3 C PHE A 1 12.546 7.472 2.367 1.00 0.00 C ATOM 4 O PHE A 1 12.952 7.682 3.511 1.00 0.00 O ATOM 5 CB PHE A 1 14.320 5.815 1.769 1.00 0.00 C ATOM 6 CG PHE A 1 13.386 4.734 2.259 1.00 0.00 C ATOM 7 CD1 PHE A 1 13.300 4.451 3.628 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.609 4.013 1.345 1.00 0.00 C ATOM 9 CE1 PHE A 1 12.435 3.448 4.082 1.00 0.00 C ATOM 10 CE2 PHE A 1 11.743 3.011 1.799 1.00 0.00 C ATOM 11 CZ PHE A 1 11.657 2.728 3.168 1.00 0.00 C ATOM 0 H1 PHE A 1 15.079 7.812 0.173 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.872 8.937 0.577 1.00 0.00 H new ATOM 0 H3 PHE A 1 14.968 8.406 1.760 1.00 0.00 H new ATOM 0 HA PHE A 1 12.929 6.712 0.395 1.00 0.00 H new ATOM 0 HB2 PHE A 1 14.948 5.431 0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 1 14.987 6.126 2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.901 5.006 4.333 1.00 0.00 H new ATOM 0 HD2 PHE A 1 12.678 4.230 0.289 1.00 0.00 H new ATOM 0 HE1 PHE A 1 12.368 3.230 5.138 1.00 0.00 H new ATOM 0 HE2 PHE A 1 11.142 2.457 1.094 1.00 0.00 H new ATOM 0 HZ PHE A 1 10.990 1.954 3.518 1.00 0.00 H new ATOM 23 N SER A 2 11.275 7.627 2.011 1.00 0.00 N ATOM 24 CA SER A 2 10.271 8.064 2.973 1.00 0.00 C ATOM 25 C SER A 2 8.871 7.709 2.483 1.00 0.00 C ATOM 26 O SER A 2 8.627 7.622 1.280 1.00 0.00 O ATOM 27 CB SER A 2 10.371 9.575 3.184 1.00 0.00 C ATOM 28 OG SER A 2 9.068 10.109 3.368 1.00 0.00 O ATOM 0 H SER A 2 10.918 7.458 1.071 1.00 0.00 H new ATOM 0 HA SER A 2 10.454 7.553 3.918 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.992 9.792 4.053 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.851 10.043 2.324 1.00 0.00 H new ATOM 0 HG SER A 2 9.128 11.078 3.505 1.00 0.00 H new ATOM 43 N LEU A 4 5.458 5.044 2.662 1.00 0.00 N ATOM 44 CA LEU A 4 5.299 3.712 2.083 1.00 0.00 C ATOM 45 C LEU A 4 3.826 3.367 1.910 1.00 0.00 C ATOM 46 O LEU A 4 3.337 3.267 0.785 1.00 0.00 O ATOM 47 CB LEU A 4 5.988 2.666 2.967 1.00 0.00 C ATOM 48 CG LEU A 4 7.371 2.350 2.397 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.250 1.742 3.492 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.233 1.354 1.243 1.00 0.00 C ATOM 0 HA LEU A 4 5.768 3.709 1.099 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.080 3.039 3.987 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.386 1.759 3.013 1.00 0.00 H new ATOM 0 HG LEU A 4 7.830 3.269 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.236 1.517 3.084 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.350 2.451 4.314 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.791 0.824 3.859 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.219 1.129 0.837 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.773 0.436 1.608 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.609 1.787 0.461 1.00 0.00 H new ATOM 62 N ALA A 5 3.120 3.174 3.016 1.00 0.00 N ATOM 63 CA ALA A 5 1.713 2.834 2.942 1.00 0.00 C ATOM 64 C ALA A 5 0.937 3.499 4.074 1.00 0.00 C ATOM 65 O ALA A 5 -0.287 3.610 4.021 1.00 0.00 O ATOM 66 CB ALA A 5 1.563 1.318 3.014 1.00 0.00 C ATOM 0 H ALA A 5 3.496 3.247 3.962 1.00 0.00 H new ATOM 0 HA ALA A 5 1.305 3.197 1.999 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.507 1.054 2.959 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.096 0.860 2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.979 0.955 3.954 1.00 0.00 H new ATOM 72 N LEU A 6 1.664 3.945 5.093 1.00 0.00 N ATOM 73 CA LEU A 6 1.041 4.606 6.234 1.00 0.00 C ATOM 74 C LEU A 6 2.007 5.606 6.860 1.00 0.00 C ATOM 75 O LEU A 6 2.366 5.489 8.031 1.00 0.00 O ATOM 76 CB LEU A 6 0.627 3.567 7.278 1.00 0.00 C ATOM 77 CG LEU A 6 1.828 2.690 7.633 1.00 0.00 C ATOM 78 CD1 LEU A 6 1.889 2.495 9.149 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.682 1.328 6.952 1.00 0.00 C ATOM 0 H LEU A 6 2.679 3.862 5.152 1.00 0.00 H new ATOM 0 HA LEU A 6 0.156 5.140 5.886 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.251 4.065 8.172 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.184 2.951 6.891 1.00 0.00 H new ATOM 0 HG LEU A 6 2.743 3.173 7.292 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.745 1.870 9.401 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.991 3.464 9.637 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.974 2.012 9.491 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.538 0.702 7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.766 0.846 7.294 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.638 1.464 5.871 1.00 0.00 H new ATOM 91 N CYS A 7 2.424 6.590 6.070 1.00 0.00 N ATOM 92 CA CYS A 7 3.351 7.606 6.556 1.00 0.00 C ATOM 93 C CYS A 7 2.748 8.358 7.737 1.00 0.00 C ATOM 94 O CYS A 7 3.467 8.839 8.613 1.00 0.00 O ATOM 95 CB CYS A 7 3.681 8.594 5.433 1.00 0.00 C ATOM 96 SG CYS A 7 4.034 7.684 3.907 1.00 0.00 S ATOM 0 H CYS A 7 2.138 6.705 5.098 1.00 0.00 H new ATOM 0 HA CYS A 7 4.265 7.111 6.883 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.845 9.275 5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.541 9.203 5.712 1.00 0.00 H new ATOM 0 HG CYS A 7 4.732 6.623 4.186 1.00 0.00 H new ATOM 101 N ALA A 8 1.423 8.454 7.756 1.00 0.00 N ATOM 102 CA ALA A 8 0.731 9.148 8.836 1.00 0.00 C ATOM 103 C ALA A 8 1.428 8.893 10.170 1.00 0.00 C ATOM 104 O ALA A 8 1.476 7.745 10.580 1.00 0.00 O ATOM 105 CB ALA A 8 -0.721 8.673 8.917 1.00 0.00 C ATOM 106 OXT ALA A 8 1.903 9.849 10.759 1.00 0.00 O ATOM 0 H ALA A 8 0.810 8.063 7.041 1.00 0.00 H new ATOM 0 HA ALA A 8 0.751 10.218 8.627 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.230 9.196 9.726 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.226 8.884 7.974 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.743 7.600 9.108 1.00 0.00 H new