USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.102 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.475 -54.381 -19.557 1.00 0.00 N ATOM 8 CA PRO A 2 0.158 -53.592 -20.650 1.00 0.00 C ATOM 9 C PRO A 2 1.483 -52.970 -20.215 1.00 0.00 C ATOM 10 O PRO A 2 1.517 -51.848 -19.711 1.00 0.00 O ATOM 11 CB PRO A 2 -0.873 -52.501 -20.981 1.00 0.00 C ATOM 12 CG PRO A 2 -2.044 -52.710 -20.065 1.00 0.00 C ATOM 13 CD PRO A 2 -1.905 -54.102 -19.452 1.00 0.00 C ATOM 0 HA PRO A 2 0.401 -54.219 -21.508 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.444 -51.509 -20.838 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.183 -52.567 -22.024 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.062 -51.948 -19.286 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.981 -52.625 -20.615 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.242 -54.119 -18.416 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.498 -54.839 -19.993 1.00 0.00 H new ATOM 21 N THR A 3 2.572 -53.708 -20.411 1.00 0.00 N ATOM 22 CA THR A 3 3.895 -53.218 -20.036 1.00 0.00 C ATOM 23 C THR A 3 4.944 -53.683 -21.041 1.00 0.00 C ATOM 24 O THR A 3 4.610 -54.151 -22.129 1.00 0.00 O ATOM 25 CB THR A 3 4.265 -53.723 -18.641 1.00 0.00 C ATOM 26 OG1 THR A 3 4.190 -55.133 -18.633 1.00 0.00 O ATOM 27 CG2 THR A 3 3.276 -53.169 -17.613 1.00 0.00 C ATOM 0 H THR A 3 2.566 -54.641 -20.824 1.00 0.00 H new ATOM 0 HA THR A 3 3.869 -52.128 -20.032 1.00 0.00 H new ATOM 0 HB THR A 3 5.274 -53.395 -18.389 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.427 -55.468 -17.743 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.543 -53.531 -16.620 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.312 -52.080 -17.624 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.268 -53.501 -17.862 1.00 0.00 H new ATOM 34 N THR A 4 6.213 -53.551 -20.670 1.00 0.00 N ATOM 35 CA THR A 4 7.305 -53.962 -21.547 1.00 0.00 C ATOM 36 C THR A 4 8.376 -54.705 -20.756 1.00 0.00 C ATOM 37 O THR A 4 8.398 -54.658 -19.526 1.00 0.00 O ATOM 38 CB THR A 4 7.924 -52.735 -22.223 1.00 0.00 C ATOM 39 OG1 THR A 4 8.334 -51.829 -21.224 1.00 0.00 O ATOM 40 CG2 THR A 4 6.886 -52.053 -23.113 1.00 0.00 C ATOM 0 H THR A 4 6.510 -53.165 -19.774 1.00 0.00 H new ATOM 0 HA THR A 4 6.903 -54.630 -22.308 1.00 0.00 H new ATOM 0 HB THR A 4 8.774 -53.044 -22.832 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.734 -51.039 -21.643 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.333 -51.181 -23.591 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.547 -52.752 -23.878 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.037 -51.739 -22.506 1.00 0.00 H new ATOM 47 N THR A 5 9.263 -55.390 -21.469 1.00 0.00 N ATOM 48 CA THR A 5 10.331 -56.143 -20.822 1.00 0.00 C ATOM 49 C THR A 5 11.497 -55.224 -20.470 1.00 0.00 C ATOM 50 O THR A 5 11.579 -54.094 -20.950 1.00 0.00 O ATOM 51 CB THR A 5 10.821 -57.258 -21.750 1.00 0.00 C ATOM 52 OG1 THR A 5 10.356 -57.012 -23.070 1.00 0.00 O ATOM 53 CG2 THR A 5 10.284 -58.604 -21.260 1.00 0.00 C ATOM 0 H THR A 5 9.264 -55.440 -22.488 1.00 0.00 H new ATOM 0 HA THR A 5 9.937 -56.580 -19.905 1.00 0.00 H new ATOM 0 HB THR A 5 11.911 -57.281 -21.747 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.670 -57.724 -23.666 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.633 -59.397 -21.921 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.642 -58.792 -20.248 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.194 -58.583 -21.262 1.00 0.00 H new ATOM 61 N PRO A 6 12.392 -55.692 -19.643 1.00 0.00 N ATOM 62 CA PRO A 6 13.585 -54.914 -19.214 1.00 0.00 C ATOM 63 C PRO A 6 14.649 -54.851 -20.306 1.00 0.00 C ATOM 64 O PRO A 6 15.097 -55.880 -20.811 1.00 0.00 O ATOM 65 CB PRO A 6 14.112 -55.668 -17.982 1.00 0.00 C ATOM 66 CG PRO A 6 13.199 -56.838 -17.759 1.00 0.00 C ATOM 67 CD PRO A 6 12.364 -57.016 -19.025 1.00 0.00 C ATOM 0 HA PRO A 6 13.331 -53.876 -18.998 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.136 -56.004 -18.144 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.125 -55.017 -17.108 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.775 -57.739 -17.550 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.556 -56.663 -16.897 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.789 -57.775 -19.682 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.346 -57.329 -18.793 1.00 0.00 H new