USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 58 hydrogens (17 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 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 SER C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 SER C :(H bumps) USER MOD Set 1.1: A 4 CGUOE22 : rot -111:sc= 0.163 USER MOD Set 1.2: A 7 CGUOE12 : rot -93:sc= 1.08 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 180:sc= -0.0532 USER MOD Single : A 3 CGUOE22 : rot 180:sc= -0.0329 USER MOD Single : A 4 CGUOE12 : rot -19:sc= 0.392 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 79:sc= 0.0581 USER MOD Single : A 7 CGUOE22 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.874 -2.878 -0.485 1.00 0.00 N ATOM 2 CA GLY A 1 27.500 -3.332 -0.125 1.00 0.00 C ATOM 3 C GLY A 1 27.137 -4.561 -0.949 1.00 0.00 C ATOM 4 O GLY A 1 27.599 -5.666 -0.668 1.00 0.00 O ATOM 0 H1 GLY A 1 29.121 -2.039 0.078 1.00 0.00 H new ATOM 0 H2 GLY A 1 29.554 -3.640 -0.288 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.906 -2.638 -1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.450 -3.567 0.938 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.782 -2.533 -0.309 1.00 0.00 H new ATOM 10 N GLU A 2 26.309 -4.361 -1.968 1.00 0.00 N ATOM 11 CA GLU A 2 25.889 -5.462 -2.828 1.00 0.00 C ATOM 12 C GLU A 2 27.076 -6.010 -3.615 1.00 0.00 C ATOM 13 O GLU A 2 27.203 -7.221 -3.802 1.00 0.00 O ATOM 14 CB GLU A 2 24.809 -4.983 -3.799 1.00 0.00 C ATOM 15 CG GLU A 2 23.579 -4.529 -3.012 1.00 0.00 C ATOM 16 CD GLU A 2 22.962 -5.713 -2.274 1.00 0.00 C ATOM 17 OE1 GLU A 2 22.684 -6.739 -2.938 1.00 0.00 O ATOM 18 OE2 GLU A 2 22.767 -5.601 -1.044 1.00 0.00 O ATOM 0 H GLU A 2 25.917 -3.453 -2.218 1.00 0.00 H new ATOM 0 HA GLU A 2 25.486 -6.256 -2.199 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.189 -4.161 -4.406 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.539 -5.787 -4.484 1.00 0.00 H new ATOM 0 HG2 GLU A 2 23.859 -3.753 -2.300 1.00 0.00 H new ATOM 0 HG3 GLU A 2 22.846 -4.091 -3.689 1.00 0.00 H new HETATM 25 N CGU A 3 27.942 -5.111 -4.072 1.00 0.00 N HETATM 26 CA CGU A 3 29.114 -5.517 -4.838 1.00 0.00 C HETATM 27 C CGU A 3 30.037 -6.383 -3.988 1.00 0.00 C HETATM 28 O CGU A 3 30.555 -7.397 -4.452 1.00 0.00 O HETATM 29 CB CGU A 3 29.874 -4.280 -5.324 1.00 0.00 C HETATM 30 CG CGU A 3 30.940 -4.702 -6.335 1.00 0.00 C HETATM 31 CD1 CGU A 3 30.264 -5.154 -7.626 1.00 0.00 C HETATM 32 CD2 CGU A 3 31.890 -3.533 -6.589 1.00 0.00 C HETATM 33 OE11 CGU A 3 30.854 -6.004 -8.331 1.00 0.00 O HETATM 34 OE12 CGU A 3 29.153 -4.651 -7.916 1.00 0.00 O HETATM 35 OE21 CGU A 3 32.768 -3.672 -7.470 1.00 0.00 O HETATM 36 OE22 CGU A 3 31.743 -2.498 -5.902 1.00 0.00 O HETATM 0 HE22 CGU A 3 32.415 -1.834 -6.163 1.00 0.00 H new HETATM 0 HE12 CGU A 3 28.836 -5.025 -8.765 1.00 0.00 H new HETATM 0 HG CGU A 3 31.521 -5.536 -5.942 1.00 0.00 H new HETATM 0 HB3 CGU A 3 29.183 -3.572 -5.782 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.339 -3.771 -4.480 1.00 0.00 H new HETATM 0 HA CGU A 3 28.780 -6.099 -5.697 1.00 0.00 H new HETATM 42 N CGU A 4 30.239 -5.975 -2.738 1.00 0.00 N HETATM 43 CA CGU A 4 31.103 -6.724 -1.831 1.00 0.00 C HETATM 44 C CGU A 4 30.308 -7.796 -1.097 1.00 0.00 C HETATM 45 O CGU A 4 30.745 -8.314 -0.068 1.00 0.00 O HETATM 46 CB CGU A 4 31.739 -5.772 -0.816 1.00 0.00 C HETATM 47 CG CGU A 4 32.590 -4.735 -1.551 1.00 0.00 C HETATM 48 CD1 CGU A 4 32.993 -3.630 -0.581 1.00 0.00 C HETATM 49 CD2 CGU A 4 33.816 -5.415 -2.152 1.00 0.00 C HETATM 50 OE11 CGU A 4 32.211 -2.664 -0.430 1.00 0.00 O HETATM 51 OE12 CGU A 4 34.088 -3.744 0.018 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.957 -5.377 -3.396 1.00 0.00 O HETATM 53 OE22 CGU A 4 34.618 -5.977 -1.372 1.00 0.00 O HETATM 0 HE22 CGU A 4 35.461 -5.477 -1.353 1.00 0.00 H new HETATM 0 HE12 CGU A 4 34.380 -4.679 -0.010 1.00 0.00 H new HETATM 0 HG CGU A 4 32.016 -4.287 -2.362 1.00 0.00 H new HETATM 0 HB3 CGU A 4 30.964 -5.274 -0.233 1.00 0.00 H new HETATM 0 HB2 CGU A 4 32.356 -6.332 -0.113 1.00 0.00 H new HETATM 0 HA CGU A 4 31.885 -7.207 -2.417 1.00 0.00 H new ATOM 59 N TYR A 5 29.135 -8.126 -1.630 1.00 0.00 N ATOM 60 CA TYR A 5 28.285 -9.139 -1.016 1.00 0.00 C ATOM 61 C TYR A 5 28.998 -10.489 -0.980 1.00 0.00 C ATOM 62 O TYR A 5 29.011 -11.166 0.047 1.00 0.00 O ATOM 63 CB TYR A 5 26.978 -9.271 -1.800 1.00 0.00 C ATOM 64 CG TYR A 5 26.148 -10.383 -1.208 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.459 -10.179 -0.006 1.00 0.00 C ATOM 66 CD2 TYR A 5 26.064 -11.619 -1.861 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.687 -11.210 0.543 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.293 -12.650 -1.313 1.00 0.00 C ATOM 69 CZ TYR A 5 24.604 -12.445 -0.110 1.00 0.00 C ATOM 70 OH TYR A 5 23.844 -13.463 0.431 1.00 0.00 O ATOM 0 H TYR A 5 28.754 -7.710 -2.480 1.00 0.00 H new ATOM 0 HA TYR A 5 28.065 -8.830 0.006 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.425 -8.332 -1.767 1.00 0.00 H new ATOM 0 HB3 TYR A 5 27.190 -9.479 -2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.523 -9.226 0.498 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.595 -11.777 -2.788 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.156 -11.052 1.470 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.229 -13.603 -1.817 1.00 0.00 H new ATOM 0 HH TYR A 5 23.894 -14.252 -0.148 1.00 0.00 H new ATOM 80 N SER A 6 29.587 -10.869 -2.108 1.00 0.00 N ATOM 81 CA SER A 6 30.300 -12.140 -2.193 1.00 0.00 C ATOM 82 C SER A 6 31.470 -12.164 -1.214 1.00 0.00 C ATOM 83 O SER A 6 31.787 -13.204 -0.636 1.00 0.00 O ATOM 84 CB SER A 6 30.817 -12.353 -3.614 1.00 0.00 C ATOM 85 OG SER A 6 31.661 -11.268 -3.976 1.00 0.00 O ATOM 0 H SER A 6 29.586 -10.322 -2.969 1.00 0.00 H new ATOM 0 HA SER A 6 29.608 -12.942 -1.934 1.00 0.00 H new ATOM 0 HB2 SER A 6 31.367 -13.292 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 6 29.981 -12.426 -4.310 1.00 0.00 H new ATOM 0 HG SER A 6 32.545 -11.393 -3.573 1.00 0.00 H new HETATM 91 N CGU A 7 32.107 -11.013 -1.033 1.00 0.00 N HETATM 92 CA CGU A 7 33.240 -10.913 -0.120 1.00 0.00 C HETATM 93 C CGU A 7 32.759 -10.793 1.323 1.00 0.00 C HETATM 94 O CGU A 7 33.471 -11.164 2.256 1.00 0.00 O HETATM 95 CB CGU A 7 34.096 -9.696 -0.480 1.00 0.00 C HETATM 96 CG CGU A 7 34.367 -9.689 -1.984 1.00 0.00 C HETATM 97 CD1 CGU A 7 35.174 -8.445 -2.348 1.00 0.00 C HETATM 98 CD2 CGU A 7 35.110 -10.961 -2.372 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.968 -7.919 -3.466 1.00 0.00 O HETATM 100 OE12 CGU A 7 36.000 -8.014 -1.513 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.446 -12.016 -2.494 1.00 0.00 O HETATM 102 OE22 CGU A 7 36.348 -10.891 -2.548 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.695 -11.776 -2.788 1.00 0.00 H new HETATM 0 HE12 CGU A 7 35.573 -7.332 -0.953 1.00 0.00 H new HETATM 0 HG CGU A 7 33.427 -9.661 -2.534 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.584 -8.779 -0.188 1.00 0.00 H new HETATM 0 HB2 CGU A 7 35.037 -9.725 0.070 1.00 0.00 H new HETATM 0 HA CGU A 7 33.839 -11.818 -0.215 1.00 0.00 H new ATOM 108 N ALA A 8 31.549 -10.271 1.494 1.00 0.00 N ATOM 109 CA ALA A 8 30.982 -10.106 2.829 1.00 0.00 C ATOM 110 C ALA A 8 30.817 -11.462 3.510 1.00 0.00 C ATOM 111 O ALA A 8 31.038 -11.592 4.715 1.00 0.00 O ATOM 112 CB ALA A 8 29.622 -9.412 2.735 1.00 0.00 C ATOM 0 H ALA A 8 30.946 -9.957 0.733 1.00 0.00 H new ATOM 0 HA ALA A 8 31.662 -9.494 3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.205 -9.292 3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.745 -8.432 2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.946 -10.016 2.130 1.00 0.00 H new ATOM 118 N ILE A 9 30.428 -12.468 2.734 1.00 0.00 N ATOM 119 CA ILE A 9 30.237 -13.807 3.274 1.00 0.00 C ATOM 120 C ILE A 9 31.534 -14.605 3.202 1.00 0.00 C ATOM 121 O ILE A 9 31.672 -15.636 3.860 1.00 0.00 O ATOM 122 CB ILE A 9 29.144 -14.535 2.490 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.495 -14.528 1.001 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.805 -13.827 2.701 1.00 0.00 C ATOM 125 CD1 ILE A 9 28.506 -15.413 0.240 1.00 0.00 C ATOM 0 H ILE A 9 30.240 -12.382 1.735 1.00 0.00 H new ATOM 0 HA ILE A 9 29.937 -13.717 4.318 1.00 0.00 H new ATOM 0 HB ILE A 9 29.069 -15.564 2.842 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.461 -13.510 0.613 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.512 -14.891 0.854 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.027 -14.346 2.142 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.554 -13.831 3.762 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.878 -12.798 2.350 1.00 0.00 H new ATOM 0 HD11 ILE A 9 28.756 -15.408 -0.821 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.562 -16.433 0.622 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.495 -15.029 0.377 1.00 0.00 H new HETATM 137 N NH2 A 10 32.503 -14.187 2.432 1.00 0.00 N TER 140 NH2 A 10