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= 0.0126 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.866 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.015 -54.019 -19.238 1.00 0.00 N ATOM 8 CA PRO A 2 0.599 -53.595 -20.526 1.00 0.00 C ATOM 9 C PRO A 2 1.938 -52.891 -20.316 1.00 0.00 C ATOM 10 O PRO A 2 1.983 -51.720 -19.942 1.00 0.00 O ATOM 11 CB PRO A 2 -0.430 -52.634 -21.144 1.00 0.00 C ATOM 12 CG PRO A 2 -1.582 -52.549 -20.186 1.00 0.00 C ATOM 13 CD PRO A 2 -1.441 -53.702 -19.194 1.00 0.00 C ATOM 0 HA PRO A 2 0.818 -54.449 -21.167 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.010 -51.650 -21.306 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.763 -52.998 -22.116 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.577 -51.592 -19.664 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.530 -52.616 -20.720 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.756 -53.410 -18.192 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.051 -54.557 -19.484 1.00 0.00 H new ATOM 21 N THR A 3 3.025 -53.616 -20.560 1.00 0.00 N ATOM 22 CA THR A 3 4.360 -53.052 -20.395 1.00 0.00 C ATOM 23 C THR A 3 5.306 -53.592 -21.462 1.00 0.00 C ATOM 24 O THR A 3 4.872 -54.200 -22.440 1.00 0.00 O ATOM 25 CB THR A 3 4.904 -53.394 -19.007 1.00 0.00 C ATOM 26 OG1 THR A 3 4.672 -54.763 -18.757 1.00 0.00 O ATOM 27 CG2 THR A 3 4.174 -52.569 -17.945 1.00 0.00 C ATOM 0 H THR A 3 3.009 -54.588 -20.870 1.00 0.00 H new ATOM 0 HA THR A 3 4.292 -51.969 -20.501 1.00 0.00 H new ATOM 0 HB THR A 3 5.970 -53.172 -18.968 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.018 -54.997 -17.870 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.566 -52.817 -16.959 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.327 -51.508 -18.140 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.108 -52.794 -17.979 1.00 0.00 H new ATOM 34 N THR A 4 6.601 -53.368 -21.266 1.00 0.00 N ATOM 35 CA THR A 4 7.601 -53.842 -22.216 1.00 0.00 C ATOM 36 C THR A 4 8.336 -55.056 -21.659 1.00 0.00 C ATOM 37 O THR A 4 7.714 -56.010 -21.191 1.00 0.00 O ATOM 38 CB THR A 4 8.606 -52.727 -22.516 1.00 0.00 C ATOM 39 OG1 THR A 4 9.024 -52.157 -21.295 1.00 0.00 O ATOM 40 CG2 THR A 4 7.941 -51.644 -23.365 1.00 0.00 C ATOM 0 H THR A 4 6.981 -52.865 -20.464 1.00 0.00 H new ATOM 0 HA THR A 4 7.093 -54.130 -23.136 1.00 0.00 H new ATOM 0 HB THR A 4 9.458 -53.138 -23.058 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.670 -51.442 -21.472 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.661 -50.853 -23.575 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.595 -52.078 -24.303 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.092 -51.227 -22.823 1.00 0.00 H new ATOM 47 N THR A 5 9.663 -55.014 -21.711 1.00 0.00 N ATOM 48 CA THR A 5 10.474 -56.118 -21.210 1.00 0.00 C ATOM 49 C THR A 5 11.865 -55.628 -20.821 1.00 0.00 C ATOM 50 O THR A 5 12.354 -54.629 -21.348 1.00 0.00 O ATOM 51 CB THR A 5 10.594 -57.206 -22.279 1.00 0.00 C ATOM 52 OG1 THR A 5 10.137 -58.442 -21.748 1.00 0.00 O ATOM 53 CG2 THR A 5 12.055 -57.341 -22.710 1.00 0.00 C ATOM 0 H THR A 5 10.197 -54.233 -22.092 1.00 0.00 H new ATOM 0 HA THR A 5 9.986 -56.530 -20.326 1.00 0.00 H new ATOM 0 HB THR A 5 9.987 -56.936 -23.143 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.212 -59.140 -22.432 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.140 -58.116 -23.472 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.403 -56.392 -23.118 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.665 -57.611 -21.848 1.00 0.00 H new ATOM 61 N PRO A 6 12.503 -56.315 -19.914 1.00 0.00 N ATOM 62 CA PRO A 6 13.860 -55.950 -19.425 1.00 0.00 C ATOM 63 C PRO A 6 14.799 -55.578 -20.570 1.00 0.00 C ATOM 64 O PRO A 6 15.394 -56.448 -21.205 1.00 0.00 O ATOM 65 CB PRO A 6 14.359 -57.209 -18.698 1.00 0.00 C ATOM 66 CG PRO A 6 13.271 -58.237 -18.806 1.00 0.00 C ATOM 67 CD PRO A 6 12.000 -57.517 -19.252 1.00 0.00 C ATOM 0 HA PRO A 6 13.830 -55.073 -18.778 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.282 -57.575 -19.149 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.580 -56.989 -17.653 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.545 -59.011 -19.523 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.115 -58.732 -17.847 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.408 -58.131 -19.931 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.360 -57.271 -18.405 1.00 0.00 H new