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= 0.0145 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0453 USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00963 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.458 -55.259 -19.833 1.00 0.00 N ATOM 8 CA PRO A 2 0.694 -55.694 -20.668 1.00 0.00 C ATOM 9 C PRO A 2 1.719 -54.578 -20.855 1.00 0.00 C ATOM 10 O PRO A 2 1.462 -53.596 -21.550 1.00 0.00 O ATOM 11 CB PRO A 2 0.066 -56.088 -22.015 1.00 0.00 C ATOM 12 CG PRO A 2 -1.413 -55.857 -21.893 1.00 0.00 C ATOM 13 CD PRO A 2 -1.731 -55.689 -20.409 1.00 0.00 C ATOM 0 HA PRO A 2 1.240 -56.513 -20.201 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.484 -55.491 -22.825 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.276 -57.132 -22.248 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.710 -54.969 -22.451 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.968 -56.697 -22.311 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.515 -54.949 -20.248 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.078 -56.622 -19.965 1.00 0.00 H new ATOM 21 N THR A 3 2.879 -54.737 -20.227 1.00 0.00 N ATOM 22 CA THR A 3 3.936 -53.737 -20.331 1.00 0.00 C ATOM 23 C THR A 3 4.944 -54.131 -21.405 1.00 0.00 C ATOM 24 O THR A 3 4.669 -54.991 -22.242 1.00 0.00 O ATOM 25 CB THR A 3 4.651 -53.591 -18.986 1.00 0.00 C ATOM 26 OG1 THR A 3 4.983 -54.877 -18.509 1.00 0.00 O ATOM 27 CG2 THR A 3 3.722 -52.914 -17.976 1.00 0.00 C ATOM 0 H THR A 3 3.111 -55.542 -19.645 1.00 0.00 H new ATOM 0 HA THR A 3 3.483 -52.785 -20.607 1.00 0.00 H new ATOM 0 HB THR A 3 5.549 -52.987 -19.113 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.444 -54.798 -17.648 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.236 -52.812 -17.020 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.442 -51.927 -18.344 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.825 -53.520 -17.843 1.00 0.00 H new ATOM 34 N THR A 4 6.112 -53.497 -21.375 1.00 0.00 N ATOM 35 CA THR A 4 7.152 -53.785 -22.355 1.00 0.00 C ATOM 36 C THR A 4 8.209 -54.709 -21.760 1.00 0.00 C ATOM 37 O THR A 4 8.004 -55.300 -20.699 1.00 0.00 O ATOM 38 CB THR A 4 7.811 -52.484 -22.817 1.00 0.00 C ATOM 39 OG1 THR A 4 7.681 -51.525 -21.790 1.00 0.00 O ATOM 40 CG2 THR A 4 7.107 -51.963 -24.071 1.00 0.00 C ATOM 0 H THR A 4 6.361 -52.785 -20.688 1.00 0.00 H new ATOM 0 HA THR A 4 6.691 -54.281 -23.209 1.00 0.00 H new ATOM 0 HB THR A 4 8.862 -52.666 -23.041 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.101 -50.685 -22.071 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.580 -51.036 -24.396 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.181 -52.706 -24.865 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.057 -51.775 -23.847 1.00 0.00 H new ATOM 47 N THR A 5 9.340 -54.828 -22.448 1.00 0.00 N ATOM 48 CA THR A 5 10.422 -55.684 -21.976 1.00 0.00 C ATOM 49 C THR A 5 11.273 -54.951 -20.943 1.00 0.00 C ATOM 50 O THR A 5 11.099 -53.754 -20.715 1.00 0.00 O ATOM 51 CB THR A 5 11.302 -56.111 -23.154 1.00 0.00 C ATOM 52 OG1 THR A 5 12.509 -55.361 -23.137 1.00 0.00 O ATOM 53 CG2 THR A 5 10.559 -55.857 -24.467 1.00 0.00 C ATOM 0 H THR A 5 9.530 -54.347 -23.327 1.00 0.00 H new ATOM 0 HA THR A 5 9.985 -56.567 -21.510 1.00 0.00 H new ATOM 0 HB THR A 5 11.532 -57.173 -23.070 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.074 -55.634 -23.889 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.186 -56.161 -25.305 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.634 -56.433 -24.479 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.327 -54.796 -24.554 1.00 0.00 H new ATOM 61 N PRO A 6 12.184 -55.650 -20.322 1.00 0.00 N ATOM 62 CA PRO A 6 13.094 -55.068 -19.299 1.00 0.00 C ATOM 63 C PRO A 6 14.195 -54.220 -19.930 1.00 0.00 C ATOM 64 O PRO A 6 14.360 -54.206 -21.149 1.00 0.00 O ATOM 65 CB PRO A 6 13.690 -56.288 -18.578 1.00 0.00 C ATOM 66 CG PRO A 6 13.094 -57.509 -19.216 1.00 0.00 C ATOM 67 CD PRO A 6 12.446 -57.073 -20.528 1.00 0.00 C ATOM 0 HA PRO A 6 12.563 -54.396 -18.624 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.776 -56.297 -18.668 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.459 -56.258 -17.513 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.863 -58.260 -19.399 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.355 -57.964 -18.556 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.108 -57.240 -21.378 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.528 -57.626 -20.725 1.00 0.00 H new