USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 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 7 SER OG : rot 180:sc= 0.0604 USER MOD ----------------------------------------------------------------- ATOM 75 N GLY A 5 6.859 -0.963 7.397 1.00 22.40 N ATOM 76 CA GLY A 5 7.776 -0.461 8.404 1.00 73.21 C ATOM 77 C GLY A 5 8.507 0.787 7.952 1.00 55.45 C ATOM 78 O GLY A 5 9.554 1.134 8.497 1.00 3.21 O ATOM 0 HA2 GLY A 5 7.223 -0.244 9.318 1.00 73.21 H new ATOM 0 HA3 GLY A 5 8.503 -1.236 8.648 1.00 73.21 H new ATOM 82 N PHE A 6 7.954 1.464 6.950 1.00 3.21 N ATOM 83 CA PHE A 6 8.562 2.680 6.422 1.00 1.23 C ATOM 84 C PHE A 6 8.392 3.841 7.398 1.00 20.11 C ATOM 85 O PHE A 6 7.364 3.960 8.064 1.00 12.33 O ATOM 86 CB PHE A 6 7.942 3.040 5.071 1.00 41.43 C ATOM 87 CG PHE A 6 8.461 4.328 4.497 1.00 12.13 C ATOM 88 CD1 PHE A 6 9.804 4.474 4.191 1.00 1.00 C ATOM 89 CD2 PHE A 6 7.605 5.393 4.265 1.00 20.21 C ATOM 90 CE1 PHE A 6 10.285 5.658 3.663 1.00 72.51 C ATOM 91 CE2 PHE A 6 8.080 6.578 3.737 1.00 52.42 C ATOM 92 CZ PHE A 6 9.421 6.711 3.437 1.00 44.45 C ATOM 0 H PHE A 6 7.087 1.191 6.488 1.00 3.21 H new ATOM 0 HA PHE A 6 9.628 2.495 6.287 1.00 1.23 H new ATOM 0 HB2 PHE A 6 8.136 2.233 4.365 1.00 41.43 H new ATOM 0 HB3 PHE A 6 6.860 3.112 5.184 1.00 41.43 H new ATOM 0 HD1 PHE A 6 10.484 3.653 4.367 1.00 1.00 H new ATOM 0 HD2 PHE A 6 6.555 5.296 4.500 1.00 20.21 H new ATOM 0 HE1 PHE A 6 11.334 5.759 3.428 1.00 72.51 H new ATOM 0 HE2 PHE A 6 7.403 7.400 3.559 1.00 52.42 H new ATOM 0 HZ PHE A 6 9.794 7.638 3.026 1.00 44.45 H new ATOM 102 N SER A 7 9.409 4.694 7.477 1.00 75.22 N ATOM 103 CA SER A 7 9.374 5.843 8.374 1.00 65.11 C ATOM 104 C SER A 7 8.232 6.785 8.007 1.00 33.20 C ATOM 105 O SER A 7 7.703 6.757 6.896 1.00 51.25 O ATOM 106 CB SER A 7 10.706 6.595 8.325 1.00 70.34 C ATOM 107 OG SER A 7 11.309 6.481 7.047 1.00 13.22 O ATOM 0 H SER A 7 10.267 4.611 6.931 1.00 75.22 H new ATOM 0 HA SER A 7 9.208 5.477 9.387 1.00 65.11 H new ATOM 0 HB2 SER A 7 10.543 7.647 8.561 1.00 70.34 H new ATOM 0 HB3 SER A 7 11.379 6.199 9.085 1.00 70.34 H new ATOM 0 HG SER A 7 12.158 6.971 7.041 1.00 13.22 H new ATOM 113 N PRO A 8 7.841 7.640 8.964 1.00 75.33 N ATOM 114 CA PRO A 8 6.757 8.607 8.766 1.00 41.21 C ATOM 115 C PRO A 8 7.142 9.718 7.794 1.00 32.40 C ATOM 116 O PRO A 8 8.285 10.175 7.780 1.00 55.52 O ATOM 117 CB PRO A 8 6.531 9.178 10.168 1.00 42.40 C ATOM 118 CG PRO A 8 7.834 8.994 10.866 1.00 2.34 C ATOM 119 CD PRO A 8 8.426 7.728 10.312 1.00 41.11 C ATOM 0 HA PRO A 8 5.871 8.143 8.332 1.00 41.21 H new ATOM 0 HB2 PRO A 8 6.249 10.230 10.126 1.00 42.40 H new ATOM 0 HB3 PRO A 8 5.727 8.653 10.685 1.00 42.40 H new ATOM 0 HG2 PRO A 8 8.494 9.843 10.690 1.00 2.34 H new ATOM 0 HG3 PRO A 8 7.692 8.919 11.944 1.00 2.34 H new ATOM 0 HD2 PRO A 8 9.514 7.776 10.275 1.00 41.11 H new ATOM 0 HD3 PRO A 8 8.165 6.862 10.921 1.00 41.11 H new ATOM 127 N PHE A 9 6.181 10.147 6.983 1.00 74.10 N ATOM 128 CA PHE A 9 6.419 11.204 6.007 1.00 22.11 C ATOM 129 C PHE A 9 5.687 12.483 6.401 1.00 2.42 C ATOM 130 O PHE A 9 5.190 12.606 7.520 1.00 24.12 O ATOM 131 CB PHE A 9 5.969 10.754 4.616 1.00 64.43 C ATOM 132 CG PHE A 9 4.505 10.431 4.534 1.00 13.24 C ATOM 133 CD1 PHE A 9 4.049 9.148 4.788 1.00 21.44 C ATOM 134 CD2 PHE A 9 3.583 11.412 4.203 1.00 24.33 C ATOM 135 CE1 PHE A 9 2.702 8.848 4.715 1.00 72.42 C ATOM 136 CE2 PHE A 9 2.235 11.118 4.129 1.00 70.24 C ATOM 137 CZ PHE A 9 1.794 9.834 4.383 1.00 32.04 C ATOM 0 H PHE A 9 5.230 9.779 6.982 1.00 74.10 H new ATOM 0 HA PHE A 9 7.489 11.410 5.986 1.00 22.11 H new ATOM 0 HB2 PHE A 9 6.200 11.539 3.897 1.00 64.43 H new ATOM 0 HB3 PHE A 9 6.544 9.875 4.324 1.00 64.43 H new ATOM 0 HD1 PHE A 9 4.755 8.372 5.046 1.00 21.44 H new ATOM 0 HD2 PHE A 9 3.922 12.417 4.001 1.00 24.33 H new ATOM 0 HE1 PHE A 9 2.360 7.844 4.917 1.00 72.42 H new ATOM 0 HE2 PHE A 9 1.527 11.892 3.873 1.00 70.24 H new ATOM 0 HZ PHE A 9 0.741 9.602 4.322 1.00 32.04 H new