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 16:sc= 0.171 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 6.605 4.579 -4.790 1.00 53.11 N ATOM 58 CA GLY A 3 6.376 4.396 -6.211 1.00 41.35 C ATOM 59 C GLY A 3 7.602 4.720 -7.042 1.00 51.33 C ATOM 60 O GLY A 3 8.292 5.707 -6.785 1.00 34.23 O ATOM 0 HA2 GLY A 3 6.076 3.365 -6.398 1.00 41.35 H new ATOM 0 HA3 GLY A 3 5.548 5.031 -6.527 1.00 41.35 H new ATOM 64 N SER A 4 7.875 3.887 -8.041 1.00 41.01 N ATOM 65 CA SER A 4 9.030 4.087 -8.909 1.00 74.22 C ATOM 66 C SER A 4 8.932 5.420 -9.645 1.00 74.53 C ATOM 67 O SER A 4 8.073 6.248 -9.340 1.00 64.34 O ATOM 68 CB SER A 4 9.141 2.941 -9.917 1.00 54.43 C ATOM 69 OG SER A 4 10.460 2.834 -10.424 1.00 34.10 O ATOM 0 H SER A 4 7.312 3.067 -8.270 1.00 41.01 H new ATOM 0 HA SER A 4 9.924 4.101 -8.286 1.00 74.22 H new ATOM 0 HB2 SER A 4 8.854 2.004 -9.440 1.00 54.43 H new ATOM 0 HB3 SER A 4 8.444 3.107 -10.739 1.00 54.43 H new ATOM 0 HG SER A 4 11.073 3.337 -9.849 1.00 34.10 H new ATOM 75 N TRP A 5 9.817 5.618 -10.615 1.00 53.52 N ATOM 76 CA TRP A 5 9.831 6.851 -11.396 1.00 31.52 C ATOM 77 C TRP A 5 8.909 6.740 -12.605 1.00 34.32 C ATOM 78 O TRP A 5 7.838 7.347 -12.638 1.00 45.05 O ATOM 79 CB TRP A 5 11.255 7.173 -11.853 1.00 34.34 C ATOM 80 CG TRP A 5 11.309 8.184 -12.958 1.00 24.52 C ATOM 81 CD1 TRP A 5 10.668 9.389 -12.999 1.00 22.32 C ATOM 82 CD2 TRP A 5 12.044 8.076 -14.182 1.00 73.21 C ATOM 83 NE1 TRP A 5 10.960 10.037 -14.175 1.00 33.41 N ATOM 84 CE2 TRP A 5 11.802 9.253 -14.918 1.00 22.42 C ATOM 85 CE3 TRP A 5 12.883 7.101 -14.728 1.00 23.03 C ATOM 86 CZ2 TRP A 5 12.370 9.477 -16.169 1.00 54.42 C ATOM 87 CZ3 TRP A 5 13.445 7.325 -15.970 1.00 4.50 C ATOM 88 CH2 TRP A 5 13.187 8.506 -16.679 1.00 45.03 C ATOM 0 H TRP A 5 10.534 4.942 -10.880 1.00 53.52 H new ATOM 0 HA TRP A 5 9.469 7.659 -10.760 1.00 31.52 H new ATOM 0 HB2 TRP A 5 11.827 7.544 -11.002 1.00 34.34 H new ATOM 0 HB3 TRP A 5 11.739 6.255 -12.186 1.00 34.34 H new ATOM 0 HD1 TRP A 5 10.026 9.776 -12.221 1.00 22.32 H new ATOM 0 HE1 TRP A 5 10.607 10.954 -14.450 1.00 33.41 H new ATOM 0 HE3 TRP A 5 13.089 6.188 -14.188 1.00 23.03 H new ATOM 0 HZ2 TRP A 5 12.172 10.386 -16.718 1.00 54.42 H new ATOM 0 HZ3 TRP A 5 14.094 6.577 -16.402 1.00 4.50 H new ATOM 0 HH2 TRP A 5 13.642 8.652 -17.647 1.00 45.03 H new ATOM 99 N SER A 6 9.330 5.960 -13.596 1.00 10.42 N ATOM 100 CA SER A 6 8.542 5.773 -14.809 1.00 5.23 C ATOM 101 C SER A 6 7.457 4.723 -14.595 1.00 31.21 C ATOM 102 O SER A 6 6.278 4.950 -14.498 1.00 33.02 O ATOM 103 CB SER A 6 9.447 5.359 -15.971 1.00 23.34 C ATOM 104 OG SER A 6 8.685 5.034 -17.120 1.00 52.32 O ATOM 0 H SER A 6 10.212 5.448 -13.583 1.00 10.42 H new ATOM 0 HA SER A 6 8.062 6.721 -15.051 1.00 5.23 H new ATOM 0 HB2 SER A 6 10.137 6.170 -16.206 1.00 23.34 H new ATOM 0 HB3 SER A 6 10.052 4.501 -15.677 1.00 23.34 H new ATOM 0 HG SER A 6 9.287 4.774 -17.849 1.00 52.32 H new ATOM 142 N PHE A 9 7.391 -0.406 -9.118 1.00 65.10 N ATOM 143 CA PHE A 9 7.307 0.222 -7.805 1.00 10.32 C ATOM 144 C PHE A 9 8.693 0.605 -7.295 1.00 23.44 C ATOM 145 O PHE A 9 9.693 0.422 -7.988 1.00 70.52 O ATOM 146 CB PHE A 9 6.626 -0.718 -6.809 1.00 21.54 C ATOM 147 CG PHE A 9 5.382 -1.364 -7.348 1.00 71.31 C ATOM 148 CD1 PHE A 9 4.445 -0.619 -8.045 1.00 41.44 C ATOM 149 CD2 PHE A 9 5.150 -2.717 -7.159 1.00 15.14 C ATOM 150 CE1 PHE A 9 3.299 -1.210 -8.542 1.00 61.31 C ATOM 151 CE2 PHE A 9 4.005 -3.314 -7.653 1.00 65.34 C ATOM 152 CZ PHE A 9 3.080 -2.560 -8.347 1.00 54.00 C ATOM 0 HA PHE A 9 6.712 1.130 -7.902 1.00 10.32 H new ATOM 0 HB2 PHE A 9 7.331 -1.495 -6.515 1.00 21.54 H new ATOM 0 HB3 PHE A 9 6.374 -0.159 -5.908 1.00 21.54 H new ATOM 0 HD1 PHE A 9 4.612 0.436 -8.202 1.00 41.44 H new ATOM 0 HD2 PHE A 9 5.872 -3.312 -6.620 1.00 15.14 H new ATOM 0 HE1 PHE A 9 2.576 -0.617 -9.082 1.00 61.31 H new ATOM 0 HE2 PHE A 9 3.834 -4.369 -7.496 1.00 65.34 H new ATOM 0 HZ PHE A 9 2.187 -3.025 -8.737 1.00 54.00 H new ATOM 162 N GLU A 10 8.743 1.137 -6.078 1.00 4.24 N ATOM 163 CA GLU A 10 10.007 1.547 -5.475 1.00 75.21 C ATOM 164 C GLU A 10 10.098 1.073 -4.028 1.00 31.44 C ATOM 165 O GLU A 10 11.149 0.615 -3.577 1.00 55.24 O ATOM 166 CB GLU A 10 10.156 3.068 -5.535 1.00 42.43 C ATOM 167 CG GLU A 10 11.601 3.537 -5.578 1.00 60.42 C ATOM 168 CD GLU A 10 11.744 5.016 -5.279 1.00 11.23 C ATOM 169 OE1 GLU A 10 11.672 5.391 -4.090 1.00 13.21 O ATOM 170 OE2 GLU A 10 11.928 5.799 -6.234 1.00 43.12 O ATOM 0 H GLU A 10 7.924 1.294 -5.490 1.00 4.24 H new ATOM 0 HA GLU A 10 10.817 1.087 -6.042 1.00 75.21 H new ATOM 0 HB2 GLU A 10 9.635 3.441 -6.417 1.00 42.43 H new ATOM 0 HB3 GLU A 10 9.666 3.507 -4.666 1.00 42.43 H new ATOM 0 HG2 GLU A 10 12.186 2.966 -4.857 1.00 60.42 H new ATOM 0 HG3 GLU A 10 12.018 3.327 -6.563 1.00 60.42 H new ATOM 177 N VAL A 11 8.989 1.186 -3.303 1.00 24.12 N ATOM 178 CA VAL A 11 8.943 0.769 -1.906 1.00 71.25 C ATOM 179 C VAL A 11 9.293 -0.708 -1.762 1.00 41.11 C ATOM 180 O VAL A 11 9.783 -1.203 -0.781 1.00 72.13 O ATOM 181 CB VAL A 11 7.553 1.018 -1.292 1.00 74.13 C ATOM 182 CG1 VAL A 11 7.321 2.506 -1.080 1.00 2.20 C ATOM 183 CG2 VAL A 11 6.466 0.422 -2.175 1.00 23.45 C ATOM 0 H VAL A 11 8.111 1.563 -3.660 1.00 24.12 H new ATOM 0 HA VAL A 11 9.681 1.368 -1.372 1.00 71.25 H new ATOM 0 HB VAL A 11 7.511 0.526 -0.320 1.00 74.13 H new ATOM 0 HG11 VAL A 11 6.334 2.662 -0.645 1.00 2.20 H new ATOM 0 HG12 VAL A 11 8.081 2.900 -0.405 1.00 2.20 H new ATOM 0 HG13 VAL A 11 7.382 3.024 -2.037 1.00 2.20 H new ATOM 0 HG21 VAL A 11 5.490 0.607 -1.726 1.00 23.45 H new ATOM 0 HG22 VAL A 11 6.505 0.884 -3.162 1.00 23.45 H new ATOM 0 HG23 VAL A 11 6.623 -0.652 -2.271 1.00 23.45 H new