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= 0.157 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 6.689 5.007 -4.680 1.00 13.03 N ATOM 58 CA GLY A 3 6.318 5.463 -6.007 1.00 23.32 C ATOM 59 C GLY A 3 7.411 6.282 -6.665 1.00 21.53 C ATOM 60 O GLY A 3 8.024 7.137 -6.027 1.00 3.23 O ATOM 0 HA2 GLY A 3 6.087 4.601 -6.633 1.00 23.32 H new ATOM 0 HA3 GLY A 3 5.409 6.061 -5.941 1.00 23.32 H new ATOM 64 N SER A 4 7.657 6.018 -7.944 1.00 50.21 N ATOM 65 CA SER A 4 8.688 6.734 -8.687 1.00 75.45 C ATOM 66 C SER A 4 8.169 7.166 -10.056 1.00 1.14 C ATOM 67 O SER A 4 6.995 6.979 -10.374 1.00 14.43 O ATOM 68 CB SER A 4 9.929 5.855 -8.854 1.00 74.34 C ATOM 69 OG SER A 4 11.051 6.626 -9.245 1.00 2.42 O ATOM 0 H SER A 4 7.157 5.314 -8.487 1.00 50.21 H new ATOM 0 HA SER A 4 8.957 7.626 -8.121 1.00 75.45 H new ATOM 0 HB2 SER A 4 10.145 5.343 -7.916 1.00 74.34 H new ATOM 0 HB3 SER A 4 9.735 5.085 -9.600 1.00 74.34 H new ATOM 0 HG SER A 4 11.831 6.041 -9.343 1.00 2.42 H new ATOM 75 N TRP A 5 9.053 7.745 -10.860 1.00 62.31 N ATOM 76 CA TRP A 5 8.686 8.204 -12.195 1.00 12.54 C ATOM 77 C TRP A 5 8.858 7.090 -13.221 1.00 4.21 C ATOM 78 O TRP A 5 7.879 6.533 -13.717 1.00 0.33 O ATOM 79 CB TRP A 5 9.533 9.415 -12.590 1.00 52.05 C ATOM 80 CG TRP A 5 9.502 9.707 -14.060 1.00 74.32 C ATOM 81 CD1 TRP A 5 8.394 9.803 -14.853 1.00 60.14 C ATOM 82 CD2 TRP A 5 10.629 9.938 -14.912 1.00 51.11 C ATOM 83 NE1 TRP A 5 8.765 10.080 -16.147 1.00 51.11 N ATOM 84 CE2 TRP A 5 10.130 10.169 -16.209 1.00 64.12 C ATOM 85 CE3 TRP A 5 12.010 9.975 -14.705 1.00 44.01 C ATOM 86 CZ2 TRP A 5 10.966 10.431 -17.292 1.00 31.13 C ATOM 87 CZ3 TRP A 5 12.838 10.235 -15.781 1.00 23.14 C ATOM 88 CH2 TRP A 5 12.314 10.461 -17.060 1.00 63.14 C ATOM 0 H TRP A 5 10.029 7.908 -10.611 1.00 62.31 H new ATOM 0 HA TRP A 5 7.636 8.494 -12.177 1.00 12.54 H new ATOM 0 HB2 TRP A 5 9.179 10.290 -12.045 1.00 52.05 H new ATOM 0 HB3 TRP A 5 10.565 9.244 -12.282 1.00 52.05 H new ATOM 0 HD1 TRP A 5 7.376 9.679 -14.513 1.00 60.14 H new ATOM 0 HE1 TRP A 5 8.127 10.200 -16.934 1.00 51.11 H new ATOM 0 HE3 TRP A 5 12.423 9.804 -13.722 1.00 44.01 H new ATOM 0 HZ2 TRP A 5 10.564 10.604 -18.279 1.00 31.13 H new ATOM 0 HZ3 TRP A 5 13.907 10.264 -15.633 1.00 23.14 H new ATOM 0 HH2 TRP A 5 12.988 10.663 -17.880 1.00 63.14 H new ATOM 99 N SER A 6 10.109 6.770 -13.535 1.00 65.44 N ATOM 100 CA SER A 6 10.410 5.724 -14.506 1.00 74.40 C ATOM 101 C SER A 6 9.733 4.412 -14.118 1.00 3.20 C ATOM 102 O SER A 6 9.357 4.124 -13.010 1.00 54.14 O ATOM 103 CB SER A 6 11.922 5.518 -14.615 1.00 13.02 C ATOM 104 OG SER A 6 12.237 4.576 -15.625 1.00 71.32 O ATOM 0 H SER A 6 10.931 7.220 -13.131 1.00 65.44 H new ATOM 0 HA SER A 6 10.024 6.040 -15.475 1.00 74.40 H new ATOM 0 HB2 SER A 6 12.407 6.469 -14.836 1.00 13.02 H new ATOM 0 HB3 SER A 6 12.315 5.175 -13.658 1.00 13.02 H new ATOM 0 HG SER A 6 13.209 4.464 -15.676 1.00 71.32 H new ATOM 142 N PHE A 9 8.917 -0.854 -9.787 1.00 20.22 N ATOM 143 CA PHE A 9 8.096 -0.714 -8.590 1.00 31.11 C ATOM 144 C PHE A 9 8.925 -0.195 -7.419 1.00 24.31 C ATOM 145 O PHE A 9 10.013 -0.701 -7.143 1.00 74.44 O ATOM 146 CB PHE A 9 7.458 -2.056 -8.223 1.00 44.21 C ATOM 147 CG PHE A 9 6.903 -2.799 -9.405 1.00 4.33 C ATOM 148 CD1 PHE A 9 6.203 -2.128 -10.395 1.00 22.23 C ATOM 149 CD2 PHE A 9 7.082 -4.167 -9.526 1.00 23.33 C ATOM 150 CE1 PHE A 9 5.691 -2.810 -11.482 1.00 52.45 C ATOM 151 CE2 PHE A 9 6.573 -4.854 -10.612 1.00 34.04 C ATOM 152 CZ PHE A 9 5.877 -4.174 -11.592 1.00 12.13 C ATOM 0 HA PHE A 9 7.308 0.009 -8.803 1.00 31.11 H new ATOM 0 HB2 PHE A 9 8.202 -2.680 -7.729 1.00 44.21 H new ATOM 0 HB3 PHE A 9 6.658 -1.884 -7.503 1.00 44.21 H new ATOM 0 HD1 PHE A 9 6.056 -1.061 -10.316 1.00 22.23 H new ATOM 0 HD2 PHE A 9 7.626 -4.703 -8.763 1.00 23.33 H new ATOM 0 HE1 PHE A 9 5.145 -2.276 -12.246 1.00 52.45 H new ATOM 0 HE2 PHE A 9 6.719 -5.921 -10.694 1.00 34.04 H new ATOM 0 HZ PHE A 9 5.479 -4.708 -12.442 1.00 12.13 H new ATOM 162 N GLU A 10 8.403 0.818 -6.735 1.00 24.25 N ATOM 163 CA GLU A 10 9.096 1.406 -5.594 1.00 44.14 C ATOM 164 C GLU A 10 8.286 1.227 -4.314 1.00 11.42 C ATOM 165 O GLU A 10 8.843 1.161 -3.218 1.00 35.33 O ATOM 166 CB GLU A 10 9.360 2.893 -5.841 1.00 54.00 C ATOM 167 CG GLU A 10 10.690 3.171 -6.520 1.00 2.21 C ATOM 168 CD GLU A 10 10.695 2.767 -7.981 1.00 41.14 C ATOM 169 OE1 GLU A 10 9.662 2.963 -8.655 1.00 43.13 O ATOM 170 OE2 GLU A 10 11.733 2.255 -8.451 1.00 71.11 O ATOM 0 H GLU A 10 7.504 1.248 -6.950 1.00 24.25 H new ATOM 0 HA GLU A 10 10.049 0.890 -5.475 1.00 44.14 H new ATOM 0 HB2 GLU A 10 8.556 3.299 -6.455 1.00 54.00 H new ATOM 0 HB3 GLU A 10 9.331 3.422 -4.888 1.00 54.00 H new ATOM 0 HG2 GLU A 10 10.919 4.234 -6.440 1.00 2.21 H new ATOM 0 HG3 GLU A 10 11.481 2.634 -5.996 1.00 2.21 H new ATOM 177 N VAL A 11 6.967 1.151 -4.461 1.00 0.11 N ATOM 178 CA VAL A 11 6.079 0.980 -3.317 1.00 71.34 C ATOM 179 C VAL A 11 6.491 -0.224 -2.477 1.00 75.13 C ATOM 180 O VAL A 11 6.287 -0.338 -1.297 1.00 44.41 O ATOM 181 CB VAL A 11 4.616 0.803 -3.765 1.00 14.53 C ATOM 182 CG1 VAL A 11 4.037 2.129 -4.235 1.00 4.51 C ATOM 183 CG2 VAL A 11 4.516 -0.249 -4.859 1.00 4.22 C ATOM 0 H VAL A 11 6.490 1.205 -5.361 1.00 0.11 H new ATOM 0 HA VAL A 11 6.160 1.885 -2.714 1.00 71.34 H new ATOM 0 HB VAL A 11 4.032 0.461 -2.910 1.00 14.53 H new ATOM 0 HG11 VAL A 11 3.003 1.984 -4.548 1.00 4.51 H new ATOM 0 HG12 VAL A 11 4.072 2.851 -3.419 1.00 4.51 H new ATOM 0 HG13 VAL A 11 4.621 2.503 -5.076 1.00 4.51 H new ATOM 0 HG21 VAL A 11 3.475 -0.360 -5.163 1.00 4.22 H new ATOM 0 HG22 VAL A 11 5.113 0.060 -5.717 1.00 4.22 H new ATOM 0 HG23 VAL A 11 4.888 -1.202 -4.483 1.00 4.22 H new