USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 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 SER N :NH3+ -113:sc= 0.0766 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.332 X(o=-0.33,f=-0.056) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.181 0.614 -5.005 1.00 0.00 N ATOM 2 CA SER A 1 5.193 2.102 -5.090 1.00 0.00 C ATOM 3 C SER A 1 5.742 2.701 -3.792 1.00 0.00 C ATOM 4 O SER A 1 6.226 1.997 -2.928 1.00 0.00 O ATOM 5 CB SER A 1 3.731 2.499 -5.288 1.00 0.00 C ATOM 6 OG SER A 1 3.408 2.426 -6.671 1.00 0.00 O ATOM 0 H1 SER A 1 5.868 0.222 -5.680 1.00 0.00 H new ATOM 0 H2 SER A 1 5.436 0.319 -4.041 1.00 0.00 H new ATOM 0 H3 SER A 1 4.230 0.261 -5.235 1.00 0.00 H new ATOM 0 HA SER A 1 5.826 2.465 -5.900 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.082 1.837 -4.716 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.563 3.510 -4.916 1.00 0.00 H new ATOM 0 HG SER A 1 2.470 2.678 -6.802 1.00 0.00 H new ATOM 14 N VAL A 2 5.668 3.998 -3.649 1.00 0.00 N ATOM 15 CA VAL A 2 6.186 4.646 -2.407 1.00 0.00 C ATOM 16 C VAL A 2 5.443 4.107 -1.180 1.00 0.00 C ATOM 17 O VAL A 2 6.013 3.948 -0.118 1.00 0.00 O ATOM 18 CB VAL A 2 5.914 6.142 -2.593 1.00 0.00 C ATOM 19 CG1 VAL A 2 4.408 6.382 -2.732 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.441 6.911 -1.379 1.00 0.00 C ATOM 0 H VAL A 2 5.271 4.637 -4.338 1.00 0.00 H new ATOM 0 HA VAL A 2 7.245 4.446 -2.247 1.00 0.00 H new ATOM 0 HB VAL A 2 6.419 6.489 -3.494 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.220 7.448 -2.864 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.031 5.837 -3.597 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.899 6.032 -1.834 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.248 7.976 -1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.937 6.559 -0.479 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.514 6.746 -1.282 1.00 0.00 H new ATOM 30 N ALA A 3 4.176 3.824 -1.321 1.00 0.00 N ATOM 31 CA ALA A 3 3.394 3.294 -0.166 1.00 0.00 C ATOM 32 C ALA A 3 3.738 1.820 0.081 1.00 0.00 C ATOM 33 O ALA A 3 3.428 1.270 1.119 1.00 0.00 O ATOM 34 CB ALA A 3 1.929 3.440 -0.577 1.00 0.00 C ATOM 0 H ALA A 3 3.648 3.937 -2.186 1.00 0.00 H new ATOM 0 HA ALA A 3 3.614 3.829 0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.288 3.070 0.223 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.707 4.491 -0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.746 2.863 -1.484 1.00 0.00 H new ATOM 40 N GLY A 4 4.374 1.178 -0.864 1.00 0.00 N ATOM 41 CA GLY A 4 4.735 -0.257 -0.681 1.00 0.00 C ATOM 42 C GLY A 4 5.956 -0.365 0.232 1.00 0.00 C ATOM 43 O GLY A 4 6.117 -1.329 0.955 1.00 0.00 O ATOM 0 H GLY A 4 4.659 1.586 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.896 -0.802 -0.249 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.949 -0.715 -1.647 1.00 0.00 H new ATOM 47 N ARG A 5 6.816 0.618 0.207 1.00 0.00 N ATOM 48 CA ARG A 5 8.027 0.571 1.075 1.00 0.00 C ATOM 49 C ARG A 5 7.830 1.439 2.323 1.00 0.00 C ATOM 50 O ARG A 5 8.632 1.409 3.236 1.00 0.00 O ATOM 51 CB ARG A 5 9.161 1.122 0.211 1.00 0.00 C ATOM 52 CG ARG A 5 9.723 0.002 -0.671 1.00 0.00 C ATOM 53 CD ARG A 5 11.252 -0.008 -0.574 1.00 0.00 C ATOM 54 NE ARG A 5 11.720 0.781 -1.752 1.00 0.00 N ATOM 55 CZ ARG A 5 12.957 1.207 -1.821 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.808 0.950 -0.860 1.00 0.00 N ATOM 57 NH2 ARG A 5 13.345 1.893 -2.860 1.00 0.00 N ATOM 0 H ARG A 5 6.732 1.450 -0.376 1.00 0.00 H new ATOM 0 HA ARG A 5 8.237 -0.439 1.426 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.795 1.939 -0.410 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.949 1.531 0.844 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.322 -0.961 -0.354 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.415 0.151 -1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.591 0.439 0.360 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.642 -1.025 -0.600 1.00 0.00 H new ATOM 0 HE ARG A 5 11.071 0.990 -2.510 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.511 0.412 -0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.768 1.287 -0.926 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.687 2.095 -3.613 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.307 2.228 -2.920 1.00 0.00 H new ATOM 71 N ALA A 6 6.769 2.207 2.376 1.00 0.00 N ATOM 72 CA ALA A 6 6.527 3.067 3.576 1.00 0.00 C ATOM 73 C ALA A 6 6.621 2.217 4.846 1.00 0.00 C ATOM 74 O ALA A 6 7.021 2.684 5.894 1.00 0.00 O ATOM 75 CB ALA A 6 5.111 3.616 3.398 1.00 0.00 C ATOM 0 H ALA A 6 6.063 2.275 1.643 1.00 0.00 H new ATOM 0 HA ALA A 6 7.259 3.870 3.669 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.861 4.258 4.242 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.058 4.193 2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.403 2.788 3.350 1.00 0.00 H new ATOM 81 N GLN A 7 6.266 0.966 4.746 1.00 0.00 N ATOM 82 CA GLN A 7 6.343 0.062 5.927 1.00 0.00 C ATOM 83 C GLN A 7 7.454 -0.972 5.713 1.00 0.00 C ATOM 84 O GLN A 7 7.983 -1.532 6.652 1.00 0.00 O ATOM 85 CB GLN A 7 4.978 -0.623 5.996 1.00 0.00 C ATOM 86 CG GLN A 7 4.718 -1.101 7.426 1.00 0.00 C ATOM 87 CD GLN A 7 3.998 -0.002 8.209 1.00 0.00 C ATOM 88 OE1 GLN A 7 4.449 0.403 9.262 1.00 0.00 O ATOM 89 NE2 GLN A 7 2.890 0.499 7.737 1.00 0.00 N ATOM 0 H GLN A 7 5.924 0.529 3.891 1.00 0.00 H new ATOM 0 HA GLN A 7 6.571 0.597 6.849 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.196 0.069 5.685 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.948 -1.468 5.308 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.114 -2.008 7.413 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.660 -1.352 7.914 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.512 0.158 6.853 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.401 1.231 8.252 1.00 0.00 H new ATOM 98 N GLY A 8 7.807 -1.225 4.479 1.00 0.00 N ATOM 99 CA GLY A 8 8.881 -2.220 4.195 1.00 0.00 C ATOM 100 C GLY A 8 8.247 -3.567 3.849 1.00 0.00 C ATOM 101 O GLY A 8 8.598 -4.590 4.405 1.00 0.00 O ATOM 0 H GLY A 8 7.397 -0.784 3.656 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.502 -1.875 3.368 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.533 -2.325 5.062 1.00 0.00 H new ATOM 105 N MET A 9 7.313 -3.574 2.936 1.00 0.00 N ATOM 106 CA MET A 9 6.650 -4.855 2.553 1.00 0.00 C ATOM 107 C MET A 9 6.816 -5.108 1.051 1.00 0.00 C ATOM 108 O MET A 9 7.054 -6.222 0.629 1.00 0.00 O ATOM 109 CB MET A 9 5.175 -4.658 2.905 1.00 0.00 C ATOM 110 CG MET A 9 4.628 -5.932 3.552 1.00 0.00 C ATOM 111 SD MET A 9 4.131 -7.098 2.260 1.00 0.00 S ATOM 112 CE MET A 9 3.046 -8.122 3.284 1.00 0.00 C ATOM 0 H MET A 9 6.980 -2.748 2.439 1.00 0.00 H new ATOM 0 HA MET A 9 7.080 -5.714 3.068 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.063 -3.815 3.586 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.605 -4.420 2.007 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.387 -6.383 4.191 1.00 0.00 H new ATOM 0 HG3 MET A 9 3.776 -5.693 4.188 1.00 0.00 H new ATOM 0 HE1 MET A 9 2.621 -8.922 2.677 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.620 -8.554 4.103 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.242 -7.508 3.689 1.00 0.00 H new HETATM 122 N NH2 A 10 6.696 -4.109 0.220 1.00 0.00 N TER 125 NH2 A 10