USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 4 SER OG : rot 180:sc= 0.0621 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0457 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 6.645 5.783 -5.413 1.00 31.14 N ATOM 58 CA GLY A 3 6.018 6.073 -6.689 1.00 64.31 C ATOM 59 C GLY A 3 6.792 5.497 -7.859 1.00 30.14 C ATOM 60 O GLY A 3 7.913 5.920 -8.139 1.00 2.51 O ATOM 0 HA2 GLY A 3 5.005 5.669 -6.693 1.00 64.31 H new ATOM 0 HA3 GLY A 3 5.931 7.153 -6.811 1.00 64.31 H new ATOM 64 N SER A 4 6.193 4.527 -8.542 1.00 50.03 N ATOM 65 CA SER A 4 6.835 3.888 -9.685 1.00 4.12 C ATOM 66 C SER A 4 6.904 4.842 -10.873 1.00 55.15 C ATOM 67 O SER A 4 6.004 4.869 -11.713 1.00 40.54 O ATOM 68 CB SER A 4 6.078 2.618 -10.078 1.00 42.23 C ATOM 69 OG SER A 4 4.680 2.792 -9.931 1.00 14.20 O ATOM 0 H SER A 4 5.264 4.166 -8.324 1.00 50.03 H new ATOM 0 HA SER A 4 7.852 3.621 -9.397 1.00 4.12 H new ATOM 0 HB2 SER A 4 6.309 2.358 -11.111 1.00 42.23 H new ATOM 0 HB3 SER A 4 6.411 1.786 -9.458 1.00 42.23 H new ATOM 0 HG SER A 4 4.219 1.967 -10.190 1.00 14.20 H new ATOM 75 N TRP A 5 7.976 5.622 -10.936 1.00 42.55 N ATOM 76 CA TRP A 5 8.163 6.579 -12.022 1.00 33.31 C ATOM 77 C TRP A 5 8.904 5.938 -13.190 1.00 52.23 C ATOM 78 O TRP A 5 8.314 5.660 -14.234 1.00 54.32 O ATOM 79 CB TRP A 5 8.932 7.803 -11.524 1.00 11.33 C ATOM 80 CG TRP A 5 9.493 8.643 -12.631 1.00 52.40 C ATOM 81 CD1 TRP A 5 8.826 9.100 -13.732 1.00 14.55 C ATOM 82 CD2 TRP A 5 10.836 9.125 -12.745 1.00 64.54 C ATOM 83 NE1 TRP A 5 9.674 9.837 -14.523 1.00 74.22 N ATOM 84 CE2 TRP A 5 10.913 9.867 -13.940 1.00 14.31 C ATOM 85 CE3 TRP A 5 11.982 9.002 -11.954 1.00 53.13 C ATOM 86 CZ2 TRP A 5 12.089 10.482 -14.360 1.00 1.21 C ATOM 87 CZ3 TRP A 5 13.149 9.613 -12.373 1.00 33.33 C ATOM 88 CH2 TRP A 5 13.195 10.346 -13.566 1.00 22.30 C ATOM 0 H TRP A 5 8.730 5.612 -10.249 1.00 42.55 H new ATOM 0 HA TRP A 5 7.179 6.894 -12.369 1.00 33.31 H new ATOM 0 HB2 TRP A 5 8.269 8.416 -10.913 1.00 11.33 H new ATOM 0 HB3 TRP A 5 9.747 7.474 -10.879 1.00 11.33 H new ATOM 0 HD1 TRP A 5 7.785 8.910 -13.949 1.00 14.55 H new ATOM 0 HE1 TRP A 5 9.422 10.289 -15.402 1.00 74.22 H new ATOM 0 HE3 TRP A 5 11.956 8.440 -11.032 1.00 53.13 H new ATOM 0 HZ2 TRP A 5 12.127 11.046 -15.280 1.00 1.21 H new ATOM 0 HZ3 TRP A 5 14.041 9.524 -11.770 1.00 33.33 H new ATOM 0 HH2 TRP A 5 14.122 10.813 -13.865 1.00 22.30 H new ATOM 99 N SER A 6 10.200 5.706 -13.008 1.00 12.11 N ATOM 100 CA SER A 6 11.022 5.101 -14.049 1.00 40.22 C ATOM 101 C SER A 6 10.777 3.598 -14.130 1.00 72.50 C ATOM 102 O SER A 6 11.588 2.745 -13.872 1.00 61.14 O ATOM 103 CB SER A 6 12.503 5.374 -13.782 1.00 4.14 C ATOM 104 OG SER A 6 12.799 5.275 -12.399 1.00 54.42 O ATOM 0 H SER A 6 10.703 5.928 -12.149 1.00 12.11 H new ATOM 0 HA SER A 6 10.744 5.549 -15.003 1.00 40.22 H new ATOM 0 HB2 SER A 6 13.113 4.663 -14.339 1.00 4.14 H new ATOM 0 HB3 SER A 6 12.763 6.369 -14.142 1.00 4.14 H new ATOM 0 HG SER A 6 13.752 5.452 -12.255 1.00 54.42 H new ATOM 142 N PHE A 9 8.290 -1.371 -10.106 1.00 51.01 N ATOM 143 CA PHE A 9 7.656 -0.889 -8.884 1.00 60.43 C ATOM 144 C PHE A 9 8.674 -0.206 -7.976 1.00 42.03 C ATOM 145 O PHE A 9 9.771 -0.720 -7.760 1.00 20.02 O ATOM 146 CB PHE A 9 6.989 -2.048 -8.140 1.00 14.30 C ATOM 147 CG PHE A 9 6.161 -2.933 -9.027 1.00 50.14 C ATOM 148 CD1 PHE A 9 5.284 -2.386 -9.950 1.00 44.45 C ATOM 149 CD2 PHE A 9 6.260 -4.312 -8.939 1.00 32.01 C ATOM 150 CE1 PHE A 9 4.521 -3.198 -10.768 1.00 1.14 C ATOM 151 CE2 PHE A 9 5.499 -5.129 -9.754 1.00 23.52 C ATOM 152 CZ PHE A 9 4.630 -4.571 -10.670 1.00 74.40 C ATOM 0 HA PHE A 9 6.896 -0.159 -9.162 1.00 60.43 H new ATOM 0 HB2 PHE A 9 7.759 -2.650 -7.657 1.00 14.30 H new ATOM 0 HB3 PHE A 9 6.356 -1.645 -7.349 1.00 14.30 H new ATOM 0 HD1 PHE A 9 5.196 -1.313 -10.031 1.00 44.45 H new ATOM 0 HD2 PHE A 9 6.940 -4.754 -8.225 1.00 32.01 H new ATOM 0 HE1 PHE A 9 3.841 -2.759 -11.483 1.00 1.14 H new ATOM 0 HE2 PHE A 9 5.584 -6.203 -9.674 1.00 23.52 H new ATOM 0 HZ PHE A 9 4.036 -5.208 -11.309 1.00 74.40 H new ATOM 162 N GLU A 10 8.302 0.956 -7.449 1.00 11.21 N ATOM 163 CA GLU A 10 9.183 1.711 -6.566 1.00 22.34 C ATOM 164 C GLU A 10 8.584 1.824 -5.167 1.00 2.23 C ATOM 165 O GLU A 10 9.307 1.936 -4.177 1.00 4.14 O ATOM 166 CB GLU A 10 9.441 3.107 -7.137 1.00 31.33 C ATOM 167 CG GLU A 10 10.416 3.117 -8.302 1.00 3.13 C ATOM 168 CD GLU A 10 11.864 3.094 -7.851 1.00 31.42 C ATOM 169 OE1 GLU A 10 12.107 2.884 -6.644 1.00 53.01 O ATOM 170 OE2 GLU A 10 12.754 3.285 -8.706 1.00 21.22 O ATOM 0 H GLU A 10 7.397 1.395 -7.618 1.00 11.21 H new ATOM 0 HA GLU A 10 10.130 1.175 -6.495 1.00 22.34 H new ATOM 0 HB2 GLU A 10 8.494 3.538 -7.463 1.00 31.33 H new ATOM 0 HB3 GLU A 10 9.827 3.749 -6.345 1.00 31.33 H new ATOM 0 HG2 GLU A 10 10.224 2.254 -8.939 1.00 3.13 H new ATOM 0 HG3 GLU A 10 10.242 4.006 -8.909 1.00 3.13 H new ATOM 177 N VAL A 11 7.257 1.795 -5.093 1.00 43.13 N ATOM 178 CA VAL A 11 6.560 1.894 -3.817 1.00 12.12 C ATOM 179 C VAL A 11 7.071 0.851 -2.829 1.00 53.21 C ATOM 180 O VAL A 11 7.121 1.003 -1.637 1.00 11.41 O ATOM 181 CB VAL A 11 5.040 1.718 -3.993 1.00 32.54 C ATOM 182 CG1 VAL A 11 4.428 2.958 -4.625 1.00 15.24 C ATOM 183 CG2 VAL A 11 4.740 0.481 -4.827 1.00 4.13 C ATOM 0 H VAL A 11 6.643 1.704 -5.903 1.00 43.13 H new ATOM 0 HA VAL A 11 6.760 2.891 -3.424 1.00 12.12 H new ATOM 0 HB VAL A 11 4.591 1.582 -3.009 1.00 32.54 H new ATOM 0 HG11 VAL A 11 3.354 2.815 -4.741 1.00 15.24 H new ATOM 0 HG12 VAL A 11 4.612 3.821 -3.985 1.00 15.24 H new ATOM 0 HG13 VAL A 11 4.879 3.129 -5.602 1.00 15.24 H new ATOM 0 HG21 VAL A 11 3.662 0.372 -4.941 1.00 4.13 H new ATOM 0 HG22 VAL A 11 5.200 0.584 -5.810 1.00 4.13 H new ATOM 0 HG23 VAL A 11 5.143 -0.401 -4.328 1.00 4.13 H new