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= 0.113 USER MOD ----------------------------------------------------------------- ATOM 75 N GLY A 5 7.701 -1.393 6.726 1.00 12.42 N ATOM 76 CA GLY A 5 8.494 -0.782 7.777 1.00 32.01 C ATOM 77 C GLY A 5 8.854 0.658 7.469 1.00 20.25 C ATOM 78 O GLY A 5 9.795 1.206 8.044 1.00 40.35 O ATOM 0 HA2 GLY A 5 7.941 -0.822 8.715 1.00 32.01 H new ATOM 0 HA3 GLY A 5 9.408 -1.359 7.921 1.00 32.01 H new ATOM 82 N PHE A 6 8.105 1.272 6.560 1.00 40.04 N ATOM 83 CA PHE A 6 8.352 2.657 6.174 1.00 21.43 C ATOM 84 C PHE A 6 8.052 3.605 7.331 1.00 31.04 C ATOM 85 O PHE A 6 7.104 3.397 8.089 1.00 61.03 O ATOM 86 CB PHE A 6 7.500 3.030 4.960 1.00 53.03 C ATOM 87 CG PHE A 6 7.657 4.462 4.534 1.00 24.21 C ATOM 88 CD1 PHE A 6 6.558 5.302 4.461 1.00 20.23 C ATOM 89 CD2 PHE A 6 8.905 4.967 4.206 1.00 1.53 C ATOM 90 CE1 PHE A 6 6.700 6.620 4.070 1.00 13.14 C ATOM 91 CE2 PHE A 6 9.053 6.285 3.815 1.00 31.22 C ATOM 92 CZ PHE A 6 7.949 7.112 3.746 1.00 72.31 C ATOM 0 H PHE A 6 7.322 0.833 6.076 1.00 40.04 H new ATOM 0 HA PHE A 6 9.406 2.753 5.912 1.00 21.43 H new ATOM 0 HB2 PHE A 6 7.766 2.380 4.126 1.00 53.03 H new ATOM 0 HB3 PHE A 6 6.452 2.841 5.190 1.00 53.03 H new ATOM 0 HD1 PHE A 6 5.579 4.923 4.713 1.00 20.23 H new ATOM 0 HD2 PHE A 6 9.771 4.324 4.256 1.00 1.53 H new ATOM 0 HE1 PHE A 6 5.835 7.265 4.018 1.00 13.14 H new ATOM 0 HE2 PHE A 6 10.031 6.668 3.564 1.00 31.22 H new ATOM 0 HZ PHE A 6 8.062 8.141 3.439 1.00 72.31 H new ATOM 102 N SER A 7 8.867 4.647 7.461 1.00 21.24 N ATOM 103 CA SER A 7 8.693 5.625 8.528 1.00 14.52 C ATOM 104 C SER A 7 7.435 6.459 8.300 1.00 21.15 C ATOM 105 O SER A 7 6.905 6.540 7.192 1.00 24.20 O ATOM 106 CB SER A 7 9.916 6.540 8.615 1.00 53.30 C ATOM 107 OG SER A 7 10.579 6.625 7.366 1.00 61.34 O ATOM 0 H SER A 7 9.654 4.835 6.840 1.00 21.24 H new ATOM 0 HA SER A 7 8.585 5.085 9.469 1.00 14.52 H new ATOM 0 HB2 SER A 7 9.607 7.535 8.935 1.00 53.30 H new ATOM 0 HB3 SER A 7 10.604 6.161 9.371 1.00 53.30 H new ATOM 0 HG SER A 7 11.356 7.217 7.448 1.00 61.34 H new ATOM 113 N PRO A 8 6.945 7.094 9.375 1.00 13.22 N ATOM 114 CA PRO A 8 5.744 7.934 9.319 1.00 22.41 C ATOM 115 C PRO A 8 5.975 9.224 8.540 1.00 72.22 C ATOM 116 O PRO A 8 7.063 9.798 8.579 1.00 40.42 O ATOM 117 CB PRO A 8 5.458 8.242 10.791 1.00 71.21 C ATOM 118 CG PRO A 8 6.779 8.118 11.468 1.00 43.52 C ATOM 119 CD PRO A 8 7.525 7.043 10.728 1.00 72.44 C ATOM 0 HA PRO A 8 4.921 7.436 8.806 1.00 22.41 H new ATOM 0 HB2 PRO A 8 5.043 9.243 10.913 1.00 71.21 H new ATOM 0 HB3 PRO A 8 4.732 7.543 11.208 1.00 71.21 H new ATOM 0 HG2 PRO A 8 7.323 9.062 11.438 1.00 43.52 H new ATOM 0 HG3 PRO A 8 6.656 7.855 12.519 1.00 43.52 H new ATOM 0 HD2 PRO A 8 8.598 7.236 10.713 1.00 72.44 H new ATOM 0 HD3 PRO A 8 7.384 6.066 11.189 1.00 72.44 H new ATOM 127 N PHE A 9 4.944 9.675 7.833 1.00 60.35 N ATOM 128 CA PHE A 9 5.035 10.898 7.043 1.00 32.53 C ATOM 129 C PHE A 9 3.702 11.640 7.036 1.00 0.41 C ATOM 130 O PHE A 9 3.578 12.717 7.618 1.00 51.52 O ATOM 131 CB PHE A 9 5.459 10.574 5.609 1.00 31.22 C ATOM 132 CG PHE A 9 6.089 11.735 4.894 1.00 71.41 C ATOM 133 CD1 PHE A 9 7.385 12.126 5.188 1.00 30.01 C ATOM 134 CD2 PHE A 9 5.385 12.435 3.928 1.00 74.34 C ATOM 135 CE1 PHE A 9 7.968 13.194 4.531 1.00 32.54 C ATOM 136 CE2 PHE A 9 5.962 13.503 3.267 1.00 23.44 C ATOM 137 CZ PHE A 9 7.255 13.883 3.570 1.00 10.35 C ATOM 0 H PHE A 9 4.036 9.212 7.791 1.00 60.35 H new ATOM 0 HA PHE A 9 5.787 11.541 7.500 1.00 32.53 H new ATOM 0 HB2 PHE A 9 6.163 9.742 5.626 1.00 31.22 H new ATOM 0 HB3 PHE A 9 4.586 10.241 5.047 1.00 31.22 H new ATOM 0 HD1 PHE A 9 7.947 11.590 5.939 1.00 30.01 H new ATOM 0 HD2 PHE A 9 4.373 12.143 3.688 1.00 74.34 H new ATOM 0 HE1 PHE A 9 8.979 13.489 4.769 1.00 32.54 H new ATOM 0 HE2 PHE A 9 5.403 14.040 2.515 1.00 23.44 H new ATOM 0 HZ PHE A 9 7.708 14.718 3.056 1.00 10.35 H new