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= -0.389 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.187 -53.184 -21.321 1.00 0.00 N ATOM 8 CA PRO A 2 1.108 -53.726 -21.810 1.00 0.00 C ATOM 9 C PRO A 2 2.294 -53.171 -21.024 1.00 0.00 C ATOM 10 O PRO A 2 2.242 -52.051 -20.514 1.00 0.00 O ATOM 11 CB PRO A 2 1.177 -53.289 -23.282 1.00 0.00 C ATOM 12 CG PRO A 2 -0.077 -52.515 -23.568 1.00 0.00 C ATOM 13 CD PRO A 2 -1.055 -52.787 -22.428 1.00 0.00 C ATOM 0 HA PRO A 2 1.161 -54.808 -21.688 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.059 -52.674 -23.461 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.254 -54.156 -23.939 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.139 -51.449 -23.642 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.506 -52.820 -24.522 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.640 -51.901 -22.181 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.763 -53.575 -22.686 1.00 0.00 H new ATOM 21 N THR A 3 3.358 -53.960 -20.932 1.00 0.00 N ATOM 22 CA THR A 3 4.550 -53.537 -20.206 1.00 0.00 C ATOM 23 C THR A 3 5.811 -54.034 -20.907 1.00 0.00 C ATOM 24 O THR A 3 5.739 -54.634 -21.980 1.00 0.00 O ATOM 25 CB THR A 3 4.511 -54.081 -18.776 1.00 0.00 C ATOM 26 OG1 THR A 3 4.456 -55.490 -18.831 1.00 0.00 O ATOM 27 CG2 THR A 3 3.264 -53.565 -18.057 1.00 0.00 C ATOM 0 H THR A 3 3.420 -54.889 -21.348 1.00 0.00 H new ATOM 0 HA THR A 3 4.568 -52.447 -20.180 1.00 0.00 H new ATOM 0 HB THR A 3 5.400 -53.753 -18.237 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.432 -55.852 -17.921 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.243 -53.956 -17.040 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.286 -52.476 -18.027 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.373 -53.895 -18.591 1.00 0.00 H new ATOM 34 N THR A 4 6.962 -53.781 -20.294 1.00 0.00 N ATOM 35 CA THR A 4 8.232 -54.208 -20.870 1.00 0.00 C ATOM 36 C THR A 4 9.139 -54.793 -19.791 1.00 0.00 C ATOM 37 O THR A 4 9.035 -54.436 -18.618 1.00 0.00 O ATOM 38 CB THR A 4 8.930 -53.020 -21.536 1.00 0.00 C ATOM 39 OG1 THR A 4 9.222 -52.057 -20.548 1.00 0.00 O ATOM 40 CG2 THR A 4 8.002 -52.392 -22.578 1.00 0.00 C ATOM 0 H THR A 4 7.042 -53.286 -19.406 1.00 0.00 H new ATOM 0 HA THR A 4 8.031 -54.976 -21.617 1.00 0.00 H new ATOM 0 HB THR A 4 9.845 -53.359 -22.022 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.671 -51.290 -20.961 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.503 -51.547 -23.049 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.751 -53.134 -23.336 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.089 -52.047 -22.092 1.00 0.00 H new ATOM 47 N THR A 5 10.028 -55.694 -20.198 1.00 0.00 N ATOM 48 CA THR A 5 10.946 -56.325 -19.256 1.00 0.00 C ATOM 49 C THR A 5 12.149 -55.424 -18.997 1.00 0.00 C ATOM 50 O THR A 5 12.457 -54.535 -19.791 1.00 0.00 O ATOM 51 CB THR A 5 11.422 -57.669 -19.813 1.00 0.00 C ATOM 52 OG1 THR A 5 12.833 -57.764 -19.674 1.00 0.00 O ATOM 53 CG2 THR A 5 11.045 -57.774 -21.291 1.00 0.00 C ATOM 0 H THR A 5 10.132 -56.001 -21.165 1.00 0.00 H new ATOM 0 HA THR A 5 10.419 -56.488 -18.316 1.00 0.00 H new ATOM 0 HB THR A 5 10.946 -58.480 -19.261 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.139 -58.625 -20.029 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.385 -58.731 -21.686 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.963 -57.701 -21.396 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.519 -56.964 -21.846 1.00 0.00 H new ATOM 61 N PRO A 6 12.828 -55.642 -17.903 1.00 0.00 N ATOM 62 CA PRO A 6 14.019 -54.841 -17.514 1.00 0.00 C ATOM 63 C PRO A 6 14.964 -54.614 -18.692 1.00 0.00 C ATOM 64 O PRO A 6 15.755 -55.489 -19.042 1.00 0.00 O ATOM 65 CB PRO A 6 14.702 -55.676 -16.419 1.00 0.00 C ATOM 66 CG PRO A 6 13.877 -56.915 -16.234 1.00 0.00 C ATOM 67 CD PRO A 6 12.532 -56.679 -16.916 1.00 0.00 C ATOM 0 HA PRO A 6 13.739 -53.845 -17.172 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.722 -55.931 -16.708 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.766 -55.113 -15.488 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.380 -57.779 -16.668 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.737 -57.127 -15.174 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.156 -57.587 -17.388 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.773 -56.352 -16.205 1.00 0.00 H new