USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 32 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 NoAdj-H: A 1 PRO H2 : A 1 PRO N : A 4 VAL C :(H bumps) USER MOD NoAdj-H: A 1 PRO H3 : A 1 PRO N : A 4 VAL C :(H bumps) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.330 -0.012 0.012 1.00 44.23 N ATOM 2 CA PRO A 1 2.127 -0.017 -1.219 1.00 10.11 C ATOM 3 C PRO A 1 2.025 -1.340 -1.970 1.00 21.11 C ATOM 4 O PRO A 1 2.679 -1.535 -2.994 1.00 65.44 O ATOM 5 CB PRO A 1 3.556 0.205 -0.717 1.00 61.33 C ATOM 6 CG PRO A 1 3.549 -0.301 0.684 1.00 75.21 C ATOM 7 CD PRO A 1 2.173 -0.016 1.220 1.00 73.24 C ATOM 0 HA PRO A 1 1.788 0.738 -1.928 1.00 10.11 H new ATOM 0 HB2 PRO A 1 4.279 -0.335 -1.329 1.00 61.33 H new ATOM 0 HB3 PRO A 1 3.830 1.259 -0.756 1.00 61.33 H new ATOM 0 HG2 PRO A 1 3.766 -1.369 0.714 1.00 75.21 H new ATOM 0 HG3 PRO A 1 4.312 0.197 1.283 1.00 75.21 H new ATOM 0 HD2 PRO A 1 1.853 -0.778 1.931 1.00 73.24 H new ATOM 0 HD3 PRO A 1 2.135 0.941 1.740 1.00 73.24 H new ATOM 15 N TYR A 2 1.201 -2.245 -1.455 1.00 31.34 N ATOM 16 CA TYR A 2 1.015 -3.551 -2.076 1.00 21.31 C ATOM 17 C TYR A 2 -0.375 -4.104 -1.777 1.00 53.34 C ATOM 18 O TYR A 2 -0.568 -4.914 -0.870 1.00 52.52 O ATOM 19 CB TYR A 2 2.082 -4.530 -1.583 1.00 32.43 C ATOM 20 CG TYR A 2 2.239 -5.749 -2.464 1.00 34.24 C ATOM 21 CD1 TYR A 2 2.400 -5.622 -3.838 1.00 14.23 C ATOM 22 CD2 TYR A 2 2.227 -7.029 -1.921 1.00 52.53 C ATOM 23 CE1 TYR A 2 2.542 -6.733 -4.646 1.00 44.32 C ATOM 24 CE2 TYR A 2 2.370 -8.145 -2.722 1.00 64.10 C ATOM 25 CZ TYR A 2 2.527 -7.992 -4.084 1.00 24.12 C ATOM 26 OH TYR A 2 2.671 -9.101 -4.886 1.00 32.14 O ATOM 0 H TYR A 2 0.651 -2.098 -0.609 1.00 31.34 H new ATOM 0 HA TYR A 2 1.113 -3.429 -3.155 1.00 21.31 H new ATOM 0 HB2 TYR A 2 3.039 -4.011 -1.521 1.00 32.43 H new ATOM 0 HB3 TYR A 2 1.829 -4.852 -0.573 1.00 32.43 H new ATOM 0 HD1 TYR A 2 2.414 -4.638 -4.282 1.00 14.23 H new ATOM 0 HD2 TYR A 2 2.104 -7.153 -0.855 1.00 52.53 H new ATOM 0 HE1 TYR A 2 2.664 -6.616 -5.713 1.00 44.32 H new ATOM 0 HE2 TYR A 2 2.359 -9.132 -2.284 1.00 64.10 H new ATOM 0 HH TYR A 2 2.639 -9.910 -4.334 1.00 32.14 H new ATOM 36 N PRO A 3 -1.369 -3.656 -2.559 1.00 61.45 N ATOM 37 CA PRO A 3 -1.151 -2.692 -3.642 1.00 33.11 C ATOM 38 C PRO A 3 -0.805 -1.302 -3.119 1.00 73.11 C ATOM 39 O PRO A 3 -0.099 -0.538 -3.777 1.00 70.34 O ATOM 40 CB PRO A 3 -2.496 -2.669 -4.372 1.00 74.22 C ATOM 41 CG PRO A 3 -3.493 -3.083 -3.345 1.00 5.45 C ATOM 42 CD PRO A 3 -2.781 -4.057 -2.447 1.00 34.20 C ATOM 0 HA PRO A 3 -0.311 -2.974 -4.277 1.00 33.11 H new ATOM 0 HB2 PRO A 3 -2.718 -1.675 -4.761 1.00 74.22 H new ATOM 0 HB3 PRO A 3 -2.497 -3.352 -5.222 1.00 74.22 H new ATOM 0 HG2 PRO A 3 -3.852 -2.223 -2.781 1.00 5.45 H new ATOM 0 HG3 PRO A 3 -4.364 -3.545 -3.810 1.00 5.45 H new ATOM 0 HD2 PRO A 3 -3.137 -3.990 -1.419 1.00 34.20 H new ATOM 0 HD3 PRO A 3 -2.933 -5.087 -2.771 1.00 34.20 H new ATOM 50 N VAL A 4 -1.307 -0.980 -1.931 1.00 40.20 N ATOM 51 CA VAL A 4 -1.049 0.318 -1.319 1.00 14.20 C ATOM 52 C VAL A 4 -0.170 0.178 -0.082 1.00 22.53 C ATOM 53 O VAL A 4 -0.668 0.091 1.040 1.00 13.44 O ATOM 54 CB VAL A 4 -2.361 1.023 -0.926 1.00 0.45 C ATOM 55 CG1 VAL A 4 -2.079 2.427 -0.412 1.00 14.13 C ATOM 56 CG2 VAL A 4 -3.320 1.061 -2.106 1.00 1.12 C ATOM 0 H VAL A 4 -1.894 -1.600 -1.373 1.00 40.20 H new ATOM 0 HA VAL A 4 -0.529 0.921 -2.063 1.00 14.20 H new ATOM 0 HB VAL A 4 -2.832 0.455 -0.123 1.00 0.45 H new ATOM 0 HG11 VAL A 4 -3.017 2.910 -0.139 1.00 14.13 H new ATOM 0 HG12 VAL A 4 -1.432 2.371 0.463 1.00 14.13 H new ATOM 0 HG13 VAL A 4 -1.585 3.008 -1.191 1.00 14.13 H new ATOM 0 HG21 VAL A 4 -4.241 1.563 -1.810 1.00 1.12 H new ATOM 0 HG22 VAL A 4 -2.860 1.604 -2.931 1.00 1.12 H new ATOM 0 HG23 VAL A 4 -3.547 0.043 -2.423 1.00 1.12 H new