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= 0.0493 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.402 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 0.201 -53.829 -19.732 1.00 0.00 N ATOM 8 CA PRO A 2 0.944 -53.122 -20.809 1.00 0.00 C ATOM 9 C PRO A 2 2.317 -52.649 -20.341 1.00 0.00 C ATOM 10 O PRO A 2 2.472 -51.516 -19.886 1.00 0.00 O ATOM 11 CB PRO A 2 0.048 -51.926 -21.171 1.00 0.00 C ATOM 12 CG PRO A 2 -1.161 -51.999 -20.285 1.00 0.00 C ATOM 13 CD PRO A 2 -1.193 -53.395 -19.665 1.00 0.00 C ATOM 0 HA PRO A 2 1.139 -53.776 -21.659 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.580 -50.986 -21.021 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.241 -51.965 -22.221 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.114 -51.236 -19.508 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.069 -51.814 -20.859 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.557 -53.370 -18.638 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.849 -54.066 -20.219 1.00 0.00 H new ATOM 21 N THR A 3 3.310 -53.526 -20.456 1.00 0.00 N ATOM 22 CA THR A 3 4.667 -53.185 -20.042 1.00 0.00 C ATOM 23 C THR A 3 5.688 -53.825 -20.977 1.00 0.00 C ATOM 24 O THR A 3 5.345 -54.675 -21.800 1.00 0.00 O ATOM 25 CB THR A 3 4.912 -53.666 -18.610 1.00 0.00 C ATOM 26 OG1 THR A 3 4.698 -55.059 -18.559 1.00 0.00 O ATOM 27 CG2 THR A 3 3.932 -52.980 -17.657 1.00 0.00 C ATOM 0 H THR A 3 3.203 -54.469 -20.829 1.00 0.00 H new ATOM 0 HA THR A 3 4.779 -52.102 -20.086 1.00 0.00 H new ATOM 0 HB THR A 3 5.933 -53.425 -18.314 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.853 -55.381 -17.646 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.111 -53.326 -16.639 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.075 -51.900 -17.703 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.910 -53.224 -17.948 1.00 0.00 H new ATOM 34 N THR A 4 6.944 -53.411 -20.846 1.00 0.00 N ATOM 35 CA THR A 4 8.007 -53.951 -21.685 1.00 0.00 C ATOM 36 C THR A 4 8.846 -54.958 -20.905 1.00 0.00 C ATOM 37 O THR A 4 8.845 -54.961 -19.674 1.00 0.00 O ATOM 38 CB THR A 4 8.905 -52.817 -22.187 1.00 0.00 C ATOM 39 OG1 THR A 4 8.859 -51.760 -21.253 1.00 0.00 O ATOM 40 CG2 THR A 4 8.392 -52.307 -23.534 1.00 0.00 C ATOM 0 H THR A 4 7.249 -52.709 -20.172 1.00 0.00 H new ATOM 0 HA THR A 4 7.550 -54.456 -22.536 1.00 0.00 H new ATOM 0 HB THR A 4 9.925 -53.182 -22.303 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.431 -51.026 -21.561 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.035 -51.500 -23.886 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.401 -53.121 -24.259 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.374 -51.936 -23.419 1.00 0.00 H new ATOM 47 N THR A 5 9.560 -55.814 -21.630 1.00 0.00 N ATOM 48 CA THR A 5 10.399 -56.823 -20.995 1.00 0.00 C ATOM 49 C THR A 5 11.744 -56.225 -20.591 1.00 0.00 C ATOM 50 O THR A 5 12.157 -55.189 -21.113 1.00 0.00 O ATOM 51 CB THR A 5 10.628 -57.993 -21.955 1.00 0.00 C ATOM 52 OG1 THR A 5 12.009 -58.326 -21.972 1.00 0.00 O ATOM 53 CG2 THR A 5 10.179 -57.595 -23.363 1.00 0.00 C ATOM 0 H THR A 5 9.574 -55.829 -22.650 1.00 0.00 H new ATOM 0 HA THR A 5 9.889 -57.181 -20.101 1.00 0.00 H new ATOM 0 HB THR A 5 10.050 -58.855 -21.622 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.157 -59.076 -22.585 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.342 -58.428 -24.046 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.119 -57.340 -23.348 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.755 -56.733 -23.698 1.00 0.00 H new ATOM 61 N PRO A 6 12.422 -56.859 -19.675 1.00 0.00 N ATOM 62 CA PRO A 6 13.745 -56.392 -19.177 1.00 0.00 C ATOM 63 C PRO A 6 14.663 -55.956 -20.317 1.00 0.00 C ATOM 64 O PRO A 6 15.281 -56.788 -20.982 1.00 0.00 O ATOM 65 CB PRO A 6 14.329 -57.608 -18.441 1.00 0.00 C ATOM 66 CG PRO A 6 13.321 -58.714 -18.554 1.00 0.00 C ATOM 67 CD PRO A 6 12.005 -58.092 -19.012 1.00 0.00 C ATOM 0 HA PRO A 6 13.646 -55.517 -18.534 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.280 -57.906 -18.883 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.524 -57.369 -17.396 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.657 -59.467 -19.266 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.194 -59.216 -17.595 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.465 -58.751 -19.692 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.342 -57.891 -18.171 1.00 0.00 H new