USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, 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 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 180:sc= -0.08 USER MOD Single : A 3 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 4 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 4 CGUOE22 : rot 141:sc= 0.0114 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 98:sc= 1.26 USER MOD Single : A 7 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 7 CGUOE22 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.064 -3.275 -2.256 1.00 0.00 N ATOM 2 CA GLY A 1 25.267 -3.161 -3.129 1.00 0.00 C ATOM 3 C GLY A 1 25.674 -4.543 -3.622 1.00 0.00 C ATOM 4 O GLY A 1 26.106 -5.389 -2.841 1.00 0.00 O ATOM 0 H1 GLY A 1 23.788 -2.330 -1.920 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.281 -3.693 -2.797 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.283 -3.882 -1.440 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.053 -2.510 -3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.088 -2.705 -2.576 1.00 0.00 H new ATOM 10 N GLU A 2 25.534 -4.766 -4.925 1.00 0.00 N ATOM 11 CA GLU A 2 25.892 -6.051 -5.512 1.00 0.00 C ATOM 12 C GLU A 2 27.376 -6.085 -5.862 1.00 0.00 C ATOM 13 O GLU A 2 27.751 -5.954 -7.027 1.00 0.00 O ATOM 14 CB GLU A 2 25.063 -6.296 -6.776 1.00 0.00 C ATOM 15 CG GLU A 2 23.580 -6.363 -6.407 1.00 0.00 C ATOM 16 CD GLU A 2 23.009 -4.953 -6.293 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.800 -3.989 -6.394 1.00 0.00 O ATOM 18 OE2 GLU A 2 21.778 -4.831 -6.102 1.00 0.00 O ATOM 0 H GLU A 2 25.178 -4.079 -5.590 1.00 0.00 H new ATOM 0 HA GLU A 2 25.684 -6.834 -4.782 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.234 -5.496 -7.497 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.373 -7.226 -7.253 1.00 0.00 H new ATOM 0 HG2 GLU A 2 23.033 -6.926 -7.163 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.455 -6.893 -5.463 1.00 0.00 H new HETATM 25 N CGU A 3 28.214 -6.263 -4.846 1.00 0.00 N HETATM 26 CA CGU A 3 29.656 -6.313 -5.059 1.00 0.00 C HETATM 27 C CGU A 3 30.369 -6.767 -3.789 1.00 0.00 C HETATM 28 O CGU A 3 31.058 -7.787 -3.786 1.00 0.00 O HETATM 29 CB CGU A 3 30.171 -4.930 -5.469 1.00 0.00 C HETATM 30 CG CGU A 3 31.613 -5.048 -5.961 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.632 -5.749 -7.314 1.00 0.00 C HETATM 32 CD2 CGU A 3 32.236 -3.657 -6.049 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.616 -6.474 -7.588 1.00 0.00 O HETATM 34 OE12 CGU A 3 30.663 -5.565 -8.087 1.00 0.00 O HETATM 35 OE21 CGU A 3 32.505 -3.066 -4.979 1.00 0.00 O HETATM 36 OE22 CGU A 3 32.444 -3.178 -7.187 1.00 0.00 O HETATM 0 HE22 CGU A 3 32.841 -2.286 -7.099 1.00 0.00 H new HETATM 0 HE12 CGU A 3 30.805 -6.069 -8.915 1.00 0.00 H new HETATM 0 HG CGU A 3 32.201 -5.642 -5.261 1.00 0.00 H new HETATM 0 HB3 CGU A 3 29.540 -4.514 -6.255 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.119 -4.245 -4.622 1.00 0.00 H new HETATM 0 HA CGU A 3 29.863 -7.029 -5.854 1.00 0.00 H new HETATM 0 H CGU A 3 27.824 -6.515 -3.938 1.00 0.00 H new HETATM 42 N CGU A 4 30.199 -6.004 -2.715 1.00 0.00 N HETATM 43 CA CGU A 4 30.833 -6.339 -1.445 1.00 0.00 C HETATM 44 C CGU A 4 30.092 -7.485 -0.763 1.00 0.00 C HETATM 45 O CGU A 4 30.596 -8.086 0.184 1.00 0.00 O HETATM 46 CB CGU A 4 30.839 -5.114 -0.526 1.00 0.00 C HETATM 47 CG CGU A 4 31.684 -4.007 -1.157 1.00 0.00 C HETATM 48 CD1 CGU A 4 31.474 -2.706 -0.389 1.00 0.00 C HETATM 49 CD2 CGU A 4 33.152 -4.420 -1.154 1.00 0.00 C HETATM 50 OE11 CGU A 4 30.349 -2.500 0.121 1.00 0.00 O HETATM 51 OE12 CGU A 4 32.437 -1.911 -0.305 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.693 -4.680 -2.251 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.742 -4.479 -0.050 1.00 0.00 O HETATM 0 HE22 CGU A 4 34.343 -5.253 -0.041 1.00 0.00 H new HETATM 0 HE12 CGU A 4 32.113 -1.036 -0.006 1.00 0.00 H new HETATM 0 HG CGU A 4 31.377 -3.847 -2.191 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.820 -4.762 -0.366 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.242 -5.381 0.451 1.00 0.00 H new HETATM 0 HA CGU A 4 31.859 -6.651 -1.642 1.00 0.00 H new ATOM 59 N TYR A 5 28.891 -7.779 -1.251 1.00 0.00 N ATOM 60 CA TYR A 5 28.088 -8.854 -0.679 1.00 0.00 C ATOM 61 C TYR A 5 28.812 -10.190 -0.809 1.00 0.00 C ATOM 62 O TYR A 5 28.874 -10.968 0.142 1.00 0.00 O ATOM 63 CB TYR A 5 26.737 -8.933 -1.393 1.00 0.00 C ATOM 64 CG TYR A 5 25.950 -10.104 -0.855 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.196 -9.963 0.314 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.977 -11.331 -1.529 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.467 -11.051 0.812 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.248 -12.419 -1.032 1.00 0.00 C ATOM 69 CZ TYR A 5 24.492 -12.278 0.138 1.00 0.00 C ATOM 70 OH TYR A 5 23.773 -13.350 0.629 1.00 0.00 O ATOM 0 H TYR A 5 28.455 -7.293 -2.035 1.00 0.00 H new ATOM 0 HA TYR A 5 27.929 -8.641 0.378 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.180 -8.008 -1.244 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.887 -9.045 -2.467 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.176 -9.016 0.833 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.560 -11.439 -2.432 1.00 0.00 H new ATOM 0 HE1 TYR A 5 23.886 -10.943 1.716 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.269 -13.366 -1.551 1.00 0.00 H new ATOM 0 HH TYR A 5 23.898 -14.124 0.042 1.00 0.00 H new ATOM 80 N SER A 6 29.358 -10.448 -1.991 1.00 0.00 N ATOM 81 CA SER A 6 30.077 -11.694 -2.236 1.00 0.00 C ATOM 82 C SER A 6 31.299 -11.794 -1.329 1.00 0.00 C ATOM 83 O SER A 6 31.644 -12.875 -0.853 1.00 0.00 O ATOM 84 CB SER A 6 30.517 -11.767 -3.698 1.00 0.00 C ATOM 85 OG SER A 6 31.372 -10.666 -3.985 1.00 0.00 O ATOM 0 H SER A 6 29.318 -9.816 -2.791 1.00 0.00 H new ATOM 0 HA SER A 6 29.407 -12.526 -2.018 1.00 0.00 H new ATOM 0 HB2 SER A 6 31.037 -12.706 -3.887 1.00 0.00 H new ATOM 0 HB3 SER A 6 29.646 -11.747 -4.354 1.00 0.00 H new ATOM 0 HG SER A 6 32.307 -10.954 -3.925 1.00 0.00 H new HETATM 91 N CGU A 7 31.951 -10.659 -1.097 1.00 0.00 N HETATM 92 CA CGU A 7 33.135 -10.631 -0.244 1.00 0.00 C HETATM 93 C CGU A 7 32.733 -10.662 1.229 1.00 0.00 C HETATM 94 O CGU A 7 33.517 -11.070 2.085 1.00 0.00 O HETATM 95 CB CGU A 7 33.951 -9.368 -0.526 1.00 0.00 C HETATM 96 CG CGU A 7 34.086 -9.175 -2.036 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.946 -7.948 -2.317 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.692 -10.427 -2.659 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.913 -7.005 -1.492 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.644 -7.943 -3.356 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.003 -11.063 -3.488 1.00 0.00 O HETATM 102 OE22 CGU A 7 35.847 -10.757 -2.308 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.111 -11.575 -2.779 1.00 0.00 H new HETATM 0 HE12 CGU A 7 35.951 -7.031 -3.539 1.00 0.00 H new HETATM 0 HG CGU A 7 33.104 -9.014 -2.480 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.464 -8.501 -0.080 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.937 -9.450 -0.069 1.00 0.00 H new HETATM 0 HA CGU A 7 33.740 -11.511 -0.463 1.00 0.00 H new ATOM 108 N ALA A 8 31.510 -10.229 1.512 1.00 0.00 N ATOM 109 CA ALA A 8 31.016 -10.212 2.884 1.00 0.00 C ATOM 110 C ALA A 8 30.948 -11.629 3.447 1.00 0.00 C ATOM 111 O ALA A 8 31.321 -11.870 4.595 1.00 0.00 O ATOM 112 CB ALA A 8 29.626 -9.576 2.932 1.00 0.00 C ATOM 0 H ALA A 8 30.847 -9.888 0.816 1.00 0.00 H new ATOM 0 HA ALA A 8 31.705 -9.624 3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.265 -9.568 3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.681 -8.554 2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.940 -10.153 2.312 1.00 0.00 H new ATOM 118 N ILE A 9 30.472 -12.561 2.630 1.00 0.00 N ATOM 119 CA ILE A 9 30.361 -13.953 3.058 1.00 0.00 C ATOM 120 C ILE A 9 31.651 -14.710 2.757 1.00 0.00 C ATOM 121 O ILE A 9 31.819 -15.852 3.186 1.00 0.00 O ATOM 122 CB ILE A 9 29.192 -14.627 2.339 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.371 -14.482 0.826 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.881 -13.964 2.761 1.00 0.00 C ATOM 125 CD1 ILE A 9 28.295 -15.294 0.104 1.00 0.00 C ATOM 0 H ILE A 9 30.159 -12.382 1.676 1.00 0.00 H new ATOM 0 HA ILE A 9 30.185 -13.971 4.134 1.00 0.00 H new ATOM 0 HB ILE A 9 29.166 -15.684 2.603 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.302 -13.432 0.540 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.362 -14.828 0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.048 -14.445 2.248 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.752 -14.067 3.838 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.907 -12.907 2.498 1.00 0.00 H new ATOM 0 HD11 ILE A 9 28.423 -15.190 -0.974 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.385 -16.344 0.381 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.309 -14.927 0.389 1.00 0.00 H new HETATM 137 N NH2 A 10 32.578 -14.137 2.041 1.00 0.00 N TER 140 NH2 A 10