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=-0.00312 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.419 -52.236 -19.814 1.00 0.00 N ATOM 8 CA PRO A 2 0.629 -53.136 -20.367 1.00 0.00 C ATOM 9 C PRO A 2 2.012 -52.819 -19.803 1.00 0.00 C ATOM 10 O PRO A 2 2.210 -51.786 -19.163 1.00 0.00 O ATOM 11 CB PRO A 2 0.588 -52.885 -21.883 1.00 0.00 C ATOM 12 CG PRO A 2 -0.475 -51.854 -22.130 1.00 0.00 C ATOM 13 CD PRO A 2 -1.317 -51.751 -20.859 1.00 0.00 C ATOM 0 HA PRO A 2 0.442 -54.178 -20.105 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.556 -52.534 -22.242 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.363 -53.806 -22.420 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.026 -50.891 -22.372 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.096 -52.139 -22.979 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.635 -50.726 -20.671 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.220 -52.358 -20.926 1.00 0.00 H new ATOM 21 N THR A 3 2.963 -53.713 -20.047 1.00 0.00 N ATOM 22 CA THR A 3 4.324 -53.518 -19.558 1.00 0.00 C ATOM 23 C THR A 3 5.338 -54.020 -20.581 1.00 0.00 C ATOM 24 O THR A 3 4.968 -54.491 -21.656 1.00 0.00 O ATOM 25 CB THR A 3 4.516 -54.266 -18.237 1.00 0.00 C ATOM 26 OG1 THR A 3 4.358 -55.648 -18.474 1.00 0.00 O ATOM 27 CG2 THR A 3 3.460 -53.814 -17.227 1.00 0.00 C ATOM 0 H THR A 3 2.820 -54.573 -20.576 1.00 0.00 H new ATOM 0 HA THR A 3 4.484 -52.452 -19.398 1.00 0.00 H new ATOM 0 HB THR A 3 5.509 -54.057 -17.840 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.480 -56.140 -17.635 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.601 -54.350 -16.288 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.559 -52.743 -17.052 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.466 -54.027 -17.620 1.00 0.00 H new ATOM 34 N THR A 4 6.618 -53.915 -20.238 1.00 0.00 N ATOM 35 CA THR A 4 7.678 -54.361 -21.135 1.00 0.00 C ATOM 36 C THR A 4 8.750 -55.121 -20.361 1.00 0.00 C ATOM 37 O THR A 4 8.815 -55.045 -19.135 1.00 0.00 O ATOM 38 CB THR A 4 8.310 -53.157 -21.838 1.00 0.00 C ATOM 39 OG1 THR A 4 8.763 -52.250 -20.856 1.00 0.00 O ATOM 40 CG2 THR A 4 7.267 -52.459 -22.711 1.00 0.00 C ATOM 0 H THR A 4 6.945 -53.528 -19.353 1.00 0.00 H new ATOM 0 HA THR A 4 7.242 -55.027 -21.879 1.00 0.00 H new ATOM 0 HB THR A 4 9.138 -53.491 -22.463 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.172 -51.474 -21.292 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.723 -51.603 -23.209 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.893 -53.157 -23.460 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.440 -52.118 -22.088 1.00 0.00 H new ATOM 47 N THR A 5 9.587 -55.857 -21.086 1.00 0.00 N ATOM 48 CA THR A 5 10.650 -56.630 -20.457 1.00 0.00 C ATOM 49 C THR A 5 11.859 -55.745 -20.170 1.00 0.00 C ATOM 50 O THR A 5 11.912 -54.590 -20.593 1.00 0.00 O ATOM 51 CB THR A 5 11.067 -57.785 -21.369 1.00 0.00 C ATOM 52 OG1 THR A 5 12.299 -57.467 -22.000 1.00 0.00 O ATOM 53 CG2 THR A 5 9.991 -58.013 -22.432 1.00 0.00 C ATOM 0 H THR A 5 9.550 -55.934 -22.102 1.00 0.00 H new ATOM 0 HA THR A 5 10.274 -57.029 -19.515 1.00 0.00 H new ATOM 0 HB THR A 5 11.186 -58.692 -20.776 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.568 -58.207 -22.584 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.289 -58.836 -23.081 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.046 -58.258 -21.947 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.870 -57.108 -23.027 1.00 0.00 H new ATOM 61 N PRO A 6 12.821 -56.269 -19.461 1.00 0.00 N ATOM 62 CA PRO A 6 14.064 -55.530 -19.110 1.00 0.00 C ATOM 63 C PRO A 6 15.017 -55.418 -20.297 1.00 0.00 C ATOM 64 O PRO A 6 15.534 -56.423 -20.787 1.00 0.00 O ATOM 65 CB PRO A 6 14.696 -56.357 -17.980 1.00 0.00 C ATOM 66 CG PRO A 6 13.789 -57.526 -17.731 1.00 0.00 C ATOM 67 CD PRO A 6 12.832 -57.625 -18.916 1.00 0.00 C ATOM 0 HA PRO A 6 13.850 -54.503 -18.813 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.693 -56.696 -18.261 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.807 -55.756 -17.078 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.367 -58.444 -17.627 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.236 -57.391 -16.802 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.179 -58.350 -19.652 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.837 -57.940 -18.603 1.00 0.00 H new