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= -0.104 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 14.580 8.053 2.117 1.00 0.00 N1+ ATOM 2 CA PHE A 1 13.570 6.982 2.342 1.00 0.00 C ATOM 3 C PHE A 1 12.457 7.519 3.237 1.00 0.00 C ATOM 4 O PHE A 1 12.698 7.882 4.388 1.00 0.00 O ATOM 5 CB PHE A 1 14.245 5.782 3.010 1.00 0.00 C ATOM 6 CG PHE A 1 13.420 4.541 2.768 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.679 3.976 3.813 1.00 0.00 C ATOM 8 CD2 PHE A 1 13.397 3.954 1.496 1.00 0.00 C ATOM 9 CE1 PHE A 1 11.914 2.826 3.586 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.632 2.803 1.271 1.00 0.00 C ATOM 11 CZ PHE A 1 11.891 2.239 2.316 1.00 0.00 C ATOM 0 H1 PHE A 1 15.340 7.690 1.507 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.126 8.867 1.657 1.00 0.00 H new ATOM 0 H3 PHE A 1 14.980 8.350 3.030 1.00 0.00 H new ATOM 0 HA PHE A 1 13.144 6.668 1.389 1.00 0.00 H new ATOM 0 HB2 PHE A 1 15.250 5.647 2.610 1.00 0.00 H new ATOM 0 HB3 PHE A 1 14.349 5.959 4.080 1.00 0.00 H new ATOM 0 HD1 PHE A 1 12.698 4.427 4.794 1.00 0.00 H new ATOM 0 HD2 PHE A 1 13.969 4.389 0.690 1.00 0.00 H new ATOM 0 HE1 PHE A 1 11.341 2.391 4.392 1.00 0.00 H new ATOM 0 HE2 PHE A 1 12.614 2.350 0.291 1.00 0.00 H new ATOM 0 HZ PHE A 1 11.302 1.351 2.142 1.00 0.00 H new ATOM 23 N SER A 2 11.240 7.569 2.705 1.00 0.00 N ATOM 24 CA SER A 2 10.105 8.067 3.471 1.00 0.00 C ATOM 25 C SER A 2 8.790 7.585 2.865 1.00 0.00 C ATOM 26 O SER A 2 8.716 7.296 1.671 1.00 0.00 O ATOM 27 CB SER A 2 10.126 9.596 3.501 1.00 0.00 C ATOM 28 OG SER A 2 11.116 10.069 2.597 1.00 0.00 O ATOM 0 H SER A 2 11.016 7.273 1.755 1.00 0.00 H new ATOM 0 HA SER A 2 10.183 7.682 4.488 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.148 9.990 3.226 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.340 9.949 4.510 1.00 0.00 H new ATOM 0 HG SER A 2 11.132 11.049 2.612 1.00 0.00 H new ATOM 43 N LEU A 4 5.367 5.063 2.381 1.00 0.00 N ATOM 44 CA LEU A 4 5.299 3.708 1.831 1.00 0.00 C ATOM 45 C LEU A 4 3.864 3.207 1.815 1.00 0.00 C ATOM 46 O LEU A 4 3.353 2.811 0.768 1.00 0.00 O ATOM 47 CB LEU A 4 6.178 2.746 2.645 1.00 0.00 C ATOM 48 CG LEU A 4 7.137 2.006 1.707 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.289 2.931 1.308 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.699 0.777 2.424 1.00 0.00 C ATOM 0 HA LEU A 4 5.671 3.742 0.807 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.742 3.300 3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.553 2.031 3.180 1.00 0.00 H new ATOM 0 HG LEU A 4 6.598 1.696 0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.968 2.400 0.641 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.891 3.808 0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.830 3.245 2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.382 0.248 1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.235 1.092 3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.881 0.114 2.705 1.00 0.00 H new ATOM 62 N ALA A 5 3.216 3.214 2.971 1.00 0.00 N ATOM 63 CA ALA A 5 1.847 2.743 3.043 1.00 0.00 C ATOM 64 C ALA A 5 1.038 3.560 4.047 1.00 0.00 C ATOM 65 O ALA A 5 -0.142 3.834 3.829 1.00 0.00 O ATOM 66 CB ALA A 5 1.853 1.271 3.432 1.00 0.00 C ATOM 0 H ALA A 5 3.610 3.535 3.855 1.00 0.00 H new ATOM 0 HA ALA A 5 1.375 2.863 2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.828 0.906 3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.401 0.699 2.683 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.335 1.153 4.403 1.00 0.00 H new ATOM 72 N LEU A 6 1.679 3.948 5.144 1.00 0.00 N ATOM 73 CA LEU A 6 1.005 4.736 6.171 1.00 0.00 C ATOM 74 C LEU A 6 1.982 5.700 6.838 1.00 0.00 C ATOM 75 O LEU A 6 2.306 5.552 8.017 1.00 0.00 O ATOM 76 CB LEU A 6 0.396 3.812 7.228 1.00 0.00 C ATOM 77 CG LEU A 6 1.096 2.453 7.187 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.565 2.619 7.581 1.00 0.00 C ATOM 79 CD2 LEU A 6 0.412 1.499 8.170 1.00 0.00 C ATOM 0 H LEU A 6 2.656 3.733 5.345 1.00 0.00 H new ATOM 0 HA LEU A 6 0.212 5.312 5.694 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.501 4.256 8.218 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.671 3.688 7.046 1.00 0.00 H new ATOM 0 HG LEU A 6 1.035 2.045 6.178 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.062 1.649 7.551 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.054 3.299 6.883 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.627 3.027 8.590 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.910 0.530 8.142 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.473 1.910 9.178 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.635 1.378 7.891 1.00 0.00 H new ATOM 91 N CYS A 7 2.449 6.686 6.078 1.00 0.00 N ATOM 92 CA CYS A 7 3.387 7.667 6.610 1.00 0.00 C ATOM 93 C CYS A 7 2.828 8.305 7.878 1.00 0.00 C ATOM 94 O CYS A 7 3.579 8.683 8.779 1.00 0.00 O ATOM 95 CB CYS A 7 3.660 8.752 5.565 1.00 0.00 C ATOM 96 SG CYS A 7 5.416 8.737 5.125 1.00 0.00 S ATOM 0 H CYS A 7 2.196 6.826 5.100 1.00 0.00 H new ATOM 0 HA CYS A 7 4.320 7.158 6.853 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.050 8.579 4.678 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.381 9.729 5.958 1.00 0.00 H new ATOM 0 HG CYS A 7 5.648 9.657 4.236 1.00 0.00 H new ATOM 101 N ALA A 8 1.507 8.423 7.941 1.00 0.00 N ATOM 102 CA ALA A 8 0.854 9.016 9.102 1.00 0.00 C ATOM 103 C ALA A 8 1.445 8.456 10.394 1.00 0.00 C ATOM 104 O ALA A 8 2.281 7.573 10.305 1.00 0.00 O ATOM 105 CB ALA A 8 -0.648 8.729 9.060 1.00 0.00 C ATOM 106 OXT ALA A 8 1.051 8.921 11.451 1.00 0.00 O ATOM 0 H ALA A 8 0.869 8.118 7.206 1.00 0.00 H new ATOM 0 HA ALA A 8 1.019 10.093 9.077 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.128 9.175 9.931 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.075 9.155 8.152 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.813 7.652 9.067 1.00 0.00 H new