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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 6.458 5.788 -5.147 1.00 33.32 N ATOM 58 CA GLY A 3 6.409 5.529 -6.574 1.00 13.50 C ATOM 59 C GLY A 3 7.693 5.919 -7.278 1.00 64.41 C ATOM 60 O GLY A 3 8.078 7.088 -7.281 1.00 22.14 O ATOM 0 HA2 GLY A 3 6.214 4.470 -6.741 1.00 13.50 H new ATOM 0 HA3 GLY A 3 5.576 6.080 -7.012 1.00 13.50 H new ATOM 64 N SER A 4 8.360 4.936 -7.876 1.00 11.12 N ATOM 65 CA SER A 4 9.612 5.181 -8.582 1.00 21.12 C ATOM 66 C SER A 4 9.387 6.085 -9.790 1.00 12.23 C ATOM 67 O SER A 4 8.285 6.592 -10.003 1.00 22.34 O ATOM 68 CB SER A 4 10.236 3.858 -9.030 1.00 43.02 C ATOM 69 OG SER A 4 9.667 3.413 -10.249 1.00 64.04 O ATOM 0 H SER A 4 8.054 3.963 -7.885 1.00 11.12 H new ATOM 0 HA SER A 4 10.295 5.683 -7.897 1.00 21.12 H new ATOM 0 HB2 SER A 4 11.312 3.982 -9.151 1.00 43.02 H new ATOM 0 HB3 SER A 4 10.087 3.102 -8.258 1.00 43.02 H new ATOM 0 HG SER A 4 10.084 2.567 -10.515 1.00 64.04 H new ATOM 75 N TRP A 5 10.438 6.283 -10.577 1.00 22.14 N ATOM 76 CA TRP A 5 10.356 7.126 -11.764 1.00 3.32 C ATOM 77 C TRP A 5 9.941 6.311 -12.983 1.00 70.22 C ATOM 78 O TRP A 5 8.812 6.423 -13.461 1.00 43.25 O ATOM 79 CB TRP A 5 11.701 7.808 -12.024 1.00 73.42 C ATOM 80 CG TRP A 5 11.820 8.377 -13.405 1.00 42.43 C ATOM 81 CD1 TRP A 5 10.918 9.181 -14.041 1.00 53.22 C ATOM 82 CD2 TRP A 5 12.904 8.185 -14.321 1.00 72.40 C ATOM 83 NE1 TRP A 5 11.375 9.500 -15.297 1.00 70.32 N ATOM 84 CE2 TRP A 5 12.592 8.902 -15.493 1.00 34.53 C ATOM 85 CE3 TRP A 5 14.108 7.478 -14.265 1.00 2.14 C ATOM 86 CZ2 TRP A 5 13.440 8.929 -16.596 1.00 42.52 C ATOM 87 CZ3 TRP A 5 14.949 7.507 -15.361 1.00 21.33 C ATOM 88 CH2 TRP A 5 14.613 8.229 -16.513 1.00 73.35 C ATOM 0 H TRP A 5 11.357 5.871 -10.415 1.00 22.14 H new ATOM 0 HA TRP A 5 9.598 7.889 -11.586 1.00 3.32 H new ATOM 0 HB2 TRP A 5 11.842 8.607 -11.296 1.00 73.42 H new ATOM 0 HB3 TRP A 5 12.503 7.087 -11.865 1.00 73.42 H new ATOM 0 HD1 TRP A 5 9.982 9.517 -13.619 1.00 53.22 H new ATOM 0 HE1 TRP A 5 10.887 10.087 -15.974 1.00 70.32 H new ATOM 0 HE3 TRP A 5 14.376 6.919 -13.381 1.00 2.14 H new ATOM 0 HZ2 TRP A 5 13.181 9.483 -17.486 1.00 42.52 H new ATOM 0 HZ3 TRP A 5 15.882 6.963 -15.329 1.00 21.33 H new ATOM 0 HH2 TRP A 5 15.293 8.233 -17.352 1.00 73.35 H new ATOM 99 N SER A 6 10.860 5.490 -13.482 1.00 32.11 N ATOM 100 CA SER A 6 10.589 4.658 -14.649 1.00 22.05 C ATOM 101 C SER A 6 9.501 3.632 -14.344 1.00 4.51 C ATOM 102 O SER A 6 8.841 3.596 -13.337 1.00 53.40 O ATOM 103 CB SER A 6 11.865 3.946 -15.100 1.00 65.43 C ATOM 104 OG SER A 6 11.709 3.392 -16.395 1.00 62.32 O ATOM 0 H SER A 6 11.798 5.383 -13.097 1.00 32.11 H new ATOM 0 HA SER A 6 10.238 5.305 -15.453 1.00 22.05 H new ATOM 0 HB2 SER A 6 12.697 4.650 -15.100 1.00 65.43 H new ATOM 0 HB3 SER A 6 12.115 3.157 -14.391 1.00 65.43 H new ATOM 0 HG SER A 6 12.539 2.944 -16.661 1.00 62.32 H new ATOM 142 N PHE A 9 7.309 0.181 -9.598 1.00 44.35 N ATOM 143 CA PHE A 9 7.236 1.094 -8.464 1.00 1.14 C ATOM 144 C PHE A 9 8.576 1.168 -7.738 1.00 3.22 C ATOM 145 O PHE A 9 9.585 0.656 -8.222 1.00 52.34 O ATOM 146 CB PHE A 9 6.141 0.647 -7.493 1.00 3.55 C ATOM 147 CG PHE A 9 4.853 0.277 -8.171 1.00 24.44 C ATOM 148 CD1 PHE A 9 4.329 1.075 -9.174 1.00 74.01 C ATOM 149 CD2 PHE A 9 4.168 -0.871 -7.805 1.00 11.41 C ATOM 150 CE1 PHE A 9 3.143 0.736 -9.799 1.00 3.30 C ATOM 151 CE2 PHE A 9 2.982 -1.215 -8.427 1.00 2.44 C ATOM 152 CZ PHE A 9 2.470 -0.410 -9.426 1.00 31.53 C ATOM 0 HA PHE A 9 6.993 2.087 -8.843 1.00 1.14 H new ATOM 0 HB2 PHE A 9 6.500 -0.209 -6.922 1.00 3.55 H new ATOM 0 HB3 PHE A 9 5.950 1.449 -6.780 1.00 3.55 H new ATOM 0 HD1 PHE A 9 4.852 1.972 -9.471 1.00 74.01 H new ATOM 0 HD2 PHE A 9 4.565 -1.504 -7.025 1.00 11.41 H new ATOM 0 HE1 PHE A 9 2.743 1.368 -10.579 1.00 3.30 H new ATOM 0 HE2 PHE A 9 2.457 -2.112 -8.132 1.00 2.44 H new ATOM 0 HZ PHE A 9 1.544 -0.677 -9.914 1.00 31.53 H new ATOM 162 N GLU A 10 8.577 1.810 -6.573 1.00 63.34 N ATOM 163 CA GLU A 10 9.793 1.952 -5.782 1.00 4.15 C ATOM 164 C GLU A 10 9.677 1.190 -4.465 1.00 25.43 C ATOM 165 O GLU A 10 10.614 0.512 -4.042 1.00 63.23 O ATOM 166 CB GLU A 10 10.078 3.430 -5.505 1.00 21.34 C ATOM 167 CG GLU A 10 11.203 3.657 -4.509 1.00 30.44 C ATOM 168 CD GLU A 10 12.457 2.878 -4.857 1.00 52.44 C ATOM 169 OE1 GLU A 10 12.970 3.056 -5.982 1.00 65.40 O ATOM 170 OE2 GLU A 10 12.924 2.093 -4.007 1.00 21.31 O ATOM 0 H GLU A 10 7.750 2.239 -6.157 1.00 63.34 H new ATOM 0 HA GLU A 10 10.620 1.531 -6.354 1.00 4.15 H new ATOM 0 HB2 GLU A 10 10.329 3.925 -6.443 1.00 21.34 H new ATOM 0 HB3 GLU A 10 9.170 3.902 -5.129 1.00 21.34 H new ATOM 0 HG2 GLU A 10 11.440 4.720 -4.470 1.00 30.44 H new ATOM 0 HG3 GLU A 10 10.865 3.369 -3.513 1.00 30.44 H new ATOM 177 N VAL A 11 8.521 1.306 -3.820 1.00 11.31 N ATOM 178 CA VAL A 11 8.281 0.628 -2.552 1.00 0.55 C ATOM 179 C VAL A 11 8.453 -0.880 -2.693 1.00 53.34 C ATOM 180 O VAL A 11 8.705 -1.629 -1.787 1.00 15.15 O ATOM 181 CB VAL A 11 6.868 0.925 -2.015 1.00 50.11 C ATOM 182 CG1 VAL A 11 6.729 2.398 -1.663 1.00 55.34 C ATOM 183 CG2 VAL A 11 5.815 0.509 -3.031 1.00 32.12 C ATOM 0 H VAL A 11 7.735 1.864 -4.155 1.00 11.31 H new ATOM 0 HA VAL A 11 9.018 1.010 -1.845 1.00 0.55 H new ATOM 0 HB VAL A 11 6.713 0.343 -1.106 1.00 50.11 H new ATOM 0 HG11 VAL A 11 5.724 2.589 -1.285 1.00 55.34 H new ATOM 0 HG12 VAL A 11 7.460 2.660 -0.898 1.00 55.34 H new ATOM 0 HG13 VAL A 11 6.903 3.003 -2.553 1.00 55.34 H new ATOM 0 HG21 VAL A 11 4.823 0.726 -2.636 1.00 32.12 H new ATOM 0 HG22 VAL A 11 5.965 1.062 -3.958 1.00 32.12 H new ATOM 0 HG23 VAL A 11 5.902 -0.560 -3.228 1.00 32.12 H new