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 0.151 -52.834 -21.116 1.00 0.00 N ATOM 8 CA PRO A 2 1.290 -53.677 -21.570 1.00 0.00 C ATOM 9 C PRO A 2 2.617 -53.220 -20.968 1.00 0.00 C ATOM 10 O PRO A 2 3.050 -52.088 -21.185 1.00 0.00 O ATOM 11 CB PRO A 2 1.300 -53.515 -23.099 1.00 0.00 C ATOM 12 CG PRO A 2 0.175 -52.587 -23.449 1.00 0.00 C ATOM 13 CD PRO A 2 -0.731 -52.481 -22.226 1.00 0.00 C ATOM 0 HA PRO A 2 1.173 -54.714 -21.255 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.254 -53.110 -23.438 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.171 -54.480 -23.590 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.560 -51.606 -23.727 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.381 -52.966 -24.306 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.136 -51.475 -22.113 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.580 -53.161 -22.296 1.00 0.00 H new ATOM 21 N THR A 3 3.254 -54.106 -20.211 1.00 0.00 N ATOM 22 CA THR A 3 4.529 -53.782 -19.582 1.00 0.00 C ATOM 23 C THR A 3 5.689 -54.290 -20.432 1.00 0.00 C ATOM 24 O THR A 3 5.483 -54.954 -21.448 1.00 0.00 O ATOM 25 CB THR A 3 4.600 -54.413 -18.189 1.00 0.00 C ATOM 26 OG1 THR A 3 4.589 -55.817 -18.329 1.00 0.00 O ATOM 27 CG2 THR A 3 3.383 -53.990 -17.365 1.00 0.00 C ATOM 0 H THR A 3 2.912 -55.047 -20.019 1.00 0.00 H new ATOM 0 HA THR A 3 4.605 -52.698 -19.494 1.00 0.00 H new ATOM 0 HB THR A 3 5.510 -54.085 -17.686 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.636 -56.234 -17.444 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.439 -54.442 -16.375 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.369 -52.904 -17.268 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.473 -54.322 -17.864 1.00 0.00 H new ATOM 34 N THR A 4 6.909 -53.974 -20.009 1.00 0.00 N ATOM 35 CA THR A 4 8.095 -54.404 -20.741 1.00 0.00 C ATOM 36 C THR A 4 9.166 -54.905 -19.776 1.00 0.00 C ATOM 37 O THR A 4 9.158 -54.566 -18.593 1.00 0.00 O ATOM 38 CB THR A 4 8.652 -53.240 -21.565 1.00 0.00 C ATOM 39 OG1 THR A 4 8.359 -52.033 -20.894 1.00 0.00 O ATOM 40 CG2 THR A 4 7.987 -53.215 -22.941 1.00 0.00 C ATOM 0 H THR A 4 7.102 -53.426 -19.170 1.00 0.00 H new ATOM 0 HA THR A 4 7.812 -55.218 -21.408 1.00 0.00 H new ATOM 0 HB THR A 4 9.729 -53.359 -21.686 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.712 -51.278 -21.410 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.387 -52.385 -23.523 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.189 -54.152 -23.460 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.911 -53.090 -22.823 1.00 0.00 H new ATOM 47 N THR A 5 10.087 -55.713 -20.290 1.00 0.00 N ATOM 48 CA THR A 5 11.160 -56.255 -19.466 1.00 0.00 C ATOM 49 C THR A 5 12.296 -55.246 -19.332 1.00 0.00 C ATOM 50 O THR A 5 12.425 -54.329 -20.143 1.00 0.00 O ATOM 51 CB THR A 5 11.694 -57.548 -20.087 1.00 0.00 C ATOM 52 OG1 THR A 5 13.115 -57.508 -20.110 1.00 0.00 O ATOM 53 CG2 THR A 5 11.161 -57.690 -21.513 1.00 0.00 C ATOM 0 H THR A 5 10.112 -56.005 -21.267 1.00 0.00 H new ATOM 0 HA THR A 5 10.759 -56.467 -18.475 1.00 0.00 H new ATOM 0 HB THR A 5 11.364 -58.401 -19.493 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.459 -58.336 -20.506 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.542 -58.611 -21.954 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.072 -57.721 -21.493 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.489 -56.839 -22.110 1.00 0.00 H new ATOM 61 N PRO A 6 13.112 -55.402 -18.327 1.00 0.00 N ATOM 62 CA PRO A 6 14.262 -54.494 -18.067 1.00 0.00 C ATOM 63 C PRO A 6 15.040 -54.176 -19.341 1.00 0.00 C ATOM 64 O PRO A 6 15.762 -55.024 -19.866 1.00 0.00 O ATOM 65 CB PRO A 6 15.141 -55.264 -17.069 1.00 0.00 C ATOM 66 CG PRO A 6 14.461 -56.575 -16.805 1.00 0.00 C ATOM 67 CD PRO A 6 13.031 -56.464 -17.325 1.00 0.00 C ATOM 0 HA PRO A 6 13.932 -53.529 -17.682 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.139 -55.423 -17.477 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.261 -54.699 -16.145 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.988 -57.388 -17.305 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.465 -56.801 -15.739 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.689 -57.402 -17.762 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.333 -56.211 -16.527 1.00 0.00 H new