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= 0.0383 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.214 -53.927 -19.505 1.00 0.00 N ATOM 8 CA PRO A 2 0.963 -54.765 -19.861 1.00 0.00 C ATOM 9 C PRO A 2 2.269 -53.978 -19.786 1.00 0.00 C ATOM 10 O PRO A 2 2.315 -52.799 -20.135 1.00 0.00 O ATOM 11 CB PRO A 2 0.685 -55.226 -21.301 1.00 0.00 C ATOM 12 CG PRO A 2 -0.632 -54.629 -21.705 1.00 0.00 C ATOM 13 CD PRO A 2 -1.320 -54.133 -20.437 1.00 0.00 C ATOM 0 HA PRO A 2 1.087 -55.597 -19.168 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.479 -54.898 -21.971 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.649 -56.314 -21.358 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.482 -53.808 -22.406 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.250 -55.371 -22.211 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.872 -53.210 -20.615 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.034 -54.863 -20.057 1.00 0.00 H new ATOM 21 N THR A 3 3.327 -54.641 -19.330 1.00 0.00 N ATOM 22 CA THR A 3 4.629 -53.993 -19.215 1.00 0.00 C ATOM 23 C THR A 3 5.489 -54.299 -20.436 1.00 0.00 C ATOM 24 O THR A 3 5.056 -54.994 -21.355 1.00 0.00 O ATOM 25 CB THR A 3 5.343 -54.477 -17.950 1.00 0.00 C ATOM 26 OG1 THR A 3 5.582 -55.862 -18.071 1.00 0.00 O ATOM 27 CG2 THR A 3 4.456 -54.233 -16.729 1.00 0.00 C ATOM 0 H THR A 3 3.310 -55.618 -19.036 1.00 0.00 H new ATOM 0 HA THR A 3 4.474 -52.916 -19.155 1.00 0.00 H new ATOM 0 HB THR A 3 6.281 -53.936 -17.829 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.041 -56.186 -17.268 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.969 -54.579 -15.832 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.246 -53.167 -16.639 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.519 -54.778 -16.845 1.00 0.00 H new ATOM 34 N THR A 4 6.712 -53.775 -20.439 1.00 0.00 N ATOM 35 CA THR A 4 7.625 -54.000 -21.552 1.00 0.00 C ATOM 36 C THR A 4 9.028 -54.311 -21.040 1.00 0.00 C ATOM 37 O THR A 4 9.305 -54.189 -19.847 1.00 0.00 O ATOM 38 CB THR A 4 7.671 -52.760 -22.449 1.00 0.00 C ATOM 39 OG1 THR A 4 7.406 -51.622 -21.658 1.00 0.00 O ATOM 40 CG2 THR A 4 6.599 -52.867 -23.535 1.00 0.00 C ATOM 0 H THR A 4 7.090 -53.196 -19.689 1.00 0.00 H new ATOM 0 HA THR A 4 7.263 -54.852 -22.127 1.00 0.00 H new ATOM 0 HB THR A 4 8.653 -52.682 -22.916 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.434 -50.819 -22.220 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.636 -51.982 -24.171 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.781 -53.756 -24.139 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.616 -52.939 -23.070 1.00 0.00 H new ATOM 47 N THR A 5 9.909 -54.715 -21.950 1.00 0.00 N ATOM 48 CA THR A 5 11.281 -55.041 -21.579 1.00 0.00 C ATOM 49 C THR A 5 12.127 -53.776 -21.486 1.00 0.00 C ATOM 50 O THR A 5 12.335 -53.080 -22.481 1.00 0.00 O ATOM 51 CB THR A 5 11.889 -55.991 -22.612 1.00 0.00 C ATOM 52 OG1 THR A 5 10.848 -56.627 -23.339 1.00 0.00 O ATOM 53 CG2 THR A 5 12.736 -57.048 -21.901 1.00 0.00 C ATOM 0 H THR A 5 9.699 -54.824 -22.942 1.00 0.00 H new ATOM 0 HA THR A 5 11.268 -55.526 -20.603 1.00 0.00 H new ATOM 0 HB THR A 5 12.519 -55.425 -23.298 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.236 -57.235 -24.002 1.00 0.00 H new ATOM 0 HG21 THR A 5 13.168 -57.724 -22.639 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.535 -56.559 -21.344 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.108 -57.615 -21.213 1.00 0.00 H new ATOM 61 N PRO A 6 12.613 -53.471 -20.314 1.00 0.00 N ATOM 62 CA PRO A 6 13.464 -52.275 -20.074 1.00 0.00 C ATOM 63 C PRO A 6 14.885 -52.470 -20.597 1.00 0.00 C ATOM 64 O PRO A 6 15.197 -53.492 -21.209 1.00 0.00 O ATOM 65 CB PRO A 6 13.463 -52.102 -18.548 1.00 0.00 C ATOM 66 CG PRO A 6 12.613 -53.202 -17.982 1.00 0.00 C ATOM 67 CD PRO A 6 12.405 -54.236 -19.086 1.00 0.00 C ATOM 0 HA PRO A 6 13.081 -51.399 -20.598 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.477 -52.157 -18.153 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.065 -51.126 -18.271 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.099 -53.656 -17.118 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.656 -52.809 -17.639 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.113 -55.061 -19.002 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.405 -54.669 -19.047 1.00 0.00 H new