USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 29 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 1 ILE N :NH3+ -110:sc= 0.166 (180deg=-0.127) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 14.613 -0.363 -1.403 1.00 15.33 N1+ ATOM 2 CA ILE A 1 13.532 -1.068 -0.692 1.00 53.43 C ATOM 3 C ILE A 1 13.218 -2.338 -1.486 1.00 2.33 C ATOM 4 O ILE A 1 13.528 -2.361 -2.675 1.00 30.50 O ATOM 5 CB ILE A 1 12.289 -0.148 -0.525 1.00 74.34 C ATOM 6 CG1 ILE A 1 11.703 0.378 -1.864 1.00 21.31 C ATOM 7 CG2 ILE A 1 12.591 1.011 0.448 1.00 3.41 C ATOM 8 CD1 ILE A 1 10.327 1.043 -1.721 1.00 42.54 C ATOM 0 H1 ILE A 1 15.489 -0.418 -0.845 1.00 15.33 H new ATOM 0 H2 ILE A 1 14.765 -0.807 -2.331 1.00 15.33 H new ATOM 0 H3 ILE A 1 14.349 0.634 -1.535 1.00 15.33 H new ATOM 0 HA ILE A 1 13.838 -1.339 0.318 1.00 53.43 H new ATOM 0 HB ILE A 1 11.509 -0.777 -0.097 1.00 74.34 H new ATOM 0 HG12 ILE A 1 12.400 1.096 -2.297 1.00 21.31 H new ATOM 0 HG13 ILE A 1 11.623 -0.452 -2.566 1.00 21.31 H new ATOM 0 HG21 ILE A 1 11.707 1.641 0.549 1.00 3.41 H new ATOM 0 HG22 ILE A 1 12.861 0.606 1.423 1.00 3.41 H new ATOM 0 HG23 ILE A 1 13.418 1.606 0.060 1.00 3.41 H new ATOM 0 HD11 ILE A 1 9.984 1.384 -2.698 1.00 42.54 H new ATOM 0 HD12 ILE A 1 9.615 0.323 -1.318 1.00 42.54 H new ATOM 0 HD13 ILE A 1 10.403 1.895 -1.045 1.00 42.54 H new ATOM 20 N LEU A 2 12.625 -3.358 -0.861 1.00 24.34 N ATOM 21 CA LEU A 2 12.103 -4.544 -1.539 1.00 23.34 C ATOM 22 C LEU A 2 10.569 -4.382 -1.537 1.00 21.14 C ATOM 23 O LEU A 2 9.979 -4.482 -0.461 1.00 24.42 O ATOM 24 CB LEU A 2 12.472 -5.810 -0.720 1.00 1.33 C ATOM 25 CG LEU A 2 13.934 -6.311 -0.820 1.00 43.13 C ATOM 26 CD1 LEU A 2 14.346 -6.677 -2.255 1.00 22.45 C ATOM 27 CD2 LEU A 2 14.965 -5.385 -0.155 1.00 23.03 C ATOM 0 H LEU A 2 12.492 -3.382 0.150 1.00 24.34 H new ATOM 0 HA LEU A 2 12.509 -4.646 -2.546 1.00 23.34 H new ATOM 0 HB2 LEU A 2 12.253 -5.610 0.329 1.00 1.33 H new ATOM 0 HB3 LEU A 2 11.814 -6.620 -1.034 1.00 1.33 H new ATOM 0 HG LEU A 2 13.941 -7.231 -0.236 1.00 43.13 H new ATOM 0 HD11 LEU A 2 15.380 -7.021 -2.260 1.00 22.45 H new ATOM 0 HD12 LEU A 2 13.698 -7.470 -2.629 1.00 22.45 H new ATOM 0 HD13 LEU A 2 14.252 -5.800 -2.895 1.00 22.45 H new ATOM 0 HD21 LEU A 2 15.963 -5.809 -0.270 1.00 23.03 H new ATOM 0 HD22 LEU A 2 14.931 -4.403 -0.628 1.00 23.03 H new ATOM 0 HD23 LEU A 2 14.734 -5.285 0.905 1.00 23.03 H new ATOM 39 N PRO A 3 9.915 -4.070 -2.677 1.00 23.00 N ATOM 40 CA PRO A 3 8.452 -3.970 -2.743 1.00 4.13 C ATOM 41 C PRO A 3 7.818 -5.364 -2.918 1.00 60.30 C ATOM 42 O PRO A 3 8.448 -6.288 -3.438 1.00 1.30 O ATOM 43 CB PRO A 3 8.202 -3.099 -3.980 1.00 25.42 C ATOM 44 CG PRO A 3 9.360 -3.428 -4.914 1.00 21.05 C ATOM 45 CD PRO A 3 10.526 -3.713 -3.963 1.00 11.11 C ATOM 0 HA PRO A 3 8.015 -3.551 -1.837 1.00 4.13 H new ATOM 0 HB2 PRO A 3 7.242 -3.330 -4.441 1.00 25.42 H new ATOM 0 HB3 PRO A 3 8.187 -2.040 -3.724 1.00 25.42 H new ATOM 0 HG2 PRO A 3 9.135 -4.291 -5.541 1.00 21.05 H new ATOM 0 HG3 PRO A 3 9.583 -2.597 -5.583 1.00 21.05 H new ATOM 0 HD2 PRO A 3 11.148 -4.525 -4.339 1.00 11.11 H new ATOM 0 HD3 PRO A 3 11.170 -2.839 -3.861 1.00 11.11 H new