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 165:sc= 1.64 USER MOD Set 1.2: A 7 CGUOE12 : rot -62:sc= 1.48 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 180:sc= -0.166 USER MOD Single : A 3 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 4 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CGUOE22 : rot 180:sc= -0.0317 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.453 -2.943 -2.583 1.00 0.00 N ATOM 2 CA GLY A 1 24.284 -3.585 -3.919 1.00 0.00 C ATOM 3 C GLY A 1 24.478 -5.091 -3.789 1.00 0.00 C ATOM 4 O GLY A 1 23.752 -5.757 -3.051 1.00 0.00 O ATOM 0 H1 GLY A 1 24.320 -1.915 -2.672 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.748 -3.327 -1.922 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.409 -3.139 -2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.292 -3.369 -4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.006 -3.175 -4.625 1.00 0.00 H new ATOM 10 N GLU A 2 25.461 -5.621 -4.509 1.00 0.00 N ATOM 11 CA GLU A 2 25.740 -7.052 -4.466 1.00 0.00 C ATOM 12 C GLU A 2 27.213 -7.319 -4.757 1.00 0.00 C ATOM 13 O GLU A 2 27.611 -8.456 -5.008 1.00 0.00 O ATOM 14 CB GLU A 2 24.876 -7.784 -5.495 1.00 0.00 C ATOM 15 CG GLU A 2 24.980 -7.075 -6.845 1.00 0.00 C ATOM 16 CD GLU A 2 24.157 -5.792 -6.827 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.134 -5.758 -6.106 1.00 0.00 O ATOM 18 OE2 GLU A 2 24.548 -4.832 -7.532 1.00 0.00 O ATOM 0 H GLU A 2 26.074 -5.086 -5.125 1.00 0.00 H new ATOM 0 HA GLU A 2 25.505 -7.419 -3.467 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.203 -8.819 -5.590 1.00 0.00 H new ATOM 0 HB3 GLU A 2 23.838 -7.807 -5.163 1.00 0.00 H new ATOM 0 HG2 GLU A 2 26.023 -6.845 -7.064 1.00 0.00 H new ATOM 0 HG3 GLU A 2 24.625 -7.733 -7.638 1.00 0.00 H new HETATM 25 N CGU A 3 28.020 -6.261 -4.719 1.00 0.00 N HETATM 26 CA CGU A 3 29.448 -6.393 -4.979 1.00 0.00 C HETATM 27 C CGU A 3 30.181 -6.852 -3.723 1.00 0.00 C HETATM 28 O CGU A 3 30.782 -7.926 -3.698 1.00 0.00 O HETATM 29 CB CGU A 3 30.020 -5.055 -5.449 1.00 0.00 C HETATM 30 CG CGU A 3 31.437 -5.265 -5.986 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.369 -6.025 -7.308 1.00 0.00 C HETATM 32 CD2 CGU A 3 32.121 -3.911 -6.159 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.435 -6.494 -7.768 1.00 0.00 O HETATM 34 OE12 CGU A 3 30.254 -6.137 -7.865 1.00 0.00 O HETATM 35 OE21 CGU A 3 32.965 -3.566 -5.303 1.00 0.00 O HETATM 36 OE22 CGU A 3 31.801 -3.215 -7.148 1.00 0.00 O HETATM 0 HE22 CGU A 3 32.309 -2.377 -7.137 1.00 0.00 H new HETATM 0 HE12 CGU A 3 30.355 -6.639 -8.701 1.00 0.00 H new HETATM 0 HG CGU A 3 32.023 -5.855 -5.281 1.00 0.00 H new HETATM 0 HB3 CGU A 3 29.385 -4.629 -6.226 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.035 -4.344 -4.623 1.00 0.00 H new HETATM 0 HA CGU A 3 29.589 -7.140 -5.760 1.00 0.00 H new HETATM 42 N CGU A 4 30.129 -6.027 -2.681 1.00 0.00 N HETATM 43 CA CGU A 4 30.792 -6.359 -1.424 1.00 0.00 C HETATM 44 C CGU A 4 30.096 -7.535 -0.745 1.00 0.00 C HETATM 45 O CGU A 4 30.618 -8.110 0.211 1.00 0.00 O HETATM 46 CB CGU A 4 30.778 -5.146 -0.490 1.00 0.00 C HETATM 47 CG CGU A 4 31.507 -3.980 -1.160 1.00 0.00 C HETATM 48 CD1 CGU A 4 31.204 -2.691 -0.402 1.00 0.00 C HETATM 49 CD2 CGU A 4 33.005 -4.266 -1.188 1.00 0.00 C HETATM 50 OE11 CGU A 4 30.410 -1.875 -0.924 1.00 0.00 O HETATM 51 OE12 CGU A 4 31.763 -2.513 0.704 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.683 -3.758 -2.110 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.482 -4.991 -0.285 1.00 0.00 O HETATM 0 HE22 CGU A 4 34.380 -5.287 -0.543 1.00 0.00 H new HETATM 0 HE12 CGU A 4 31.680 -1.572 0.965 1.00 0.00 H new HETATM 0 HG CGU A 4 31.163 -3.862 -2.188 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.751 -4.863 -0.259 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.260 -5.396 0.455 1.00 0.00 H new HETATM 0 HA CGU A 4 31.823 -6.638 -1.641 1.00 0.00 H new ATOM 59 N TYR A 5 28.916 -7.886 -1.244 1.00 0.00 N ATOM 60 CA TYR A 5 28.156 -8.992 -0.675 1.00 0.00 C ATOM 61 C TYR A 5 28.948 -10.293 -0.772 1.00 0.00 C ATOM 62 O TYR A 5 29.057 -11.038 0.201 1.00 0.00 O ATOM 63 CB TYR A 5 26.826 -9.148 -1.414 1.00 0.00 C ATOM 64 CG TYR A 5 26.089 -10.350 -0.877 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.239 -10.217 0.225 1.00 0.00 C ATOM 66 CD2 TYR A 5 26.258 -11.602 -1.482 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.555 -11.332 0.723 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.575 -12.718 -0.985 1.00 0.00 C ATOM 69 CZ TYR A 5 24.723 -12.583 0.119 1.00 0.00 C ATOM 70 OH TYR A 5 24.050 -13.683 0.610 1.00 0.00 O ATOM 0 H TYR A 5 28.468 -7.424 -2.035 1.00 0.00 H new ATOM 0 HA TYR A 5 27.965 -8.773 0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.220 -8.251 -1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 5 27.003 -9.265 -2.483 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.110 -9.252 0.693 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.916 -11.706 -2.332 1.00 0.00 H new ATOM 0 HE1 TYR A 5 23.898 -11.227 1.573 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.705 -13.683 -1.452 1.00 0.00 H new ATOM 0 HH TYR A 5 24.278 -14.472 0.075 1.00 0.00 H new ATOM 80 N SER A 6 29.499 -10.556 -1.953 1.00 0.00 N ATOM 81 CA SER A 6 30.277 -11.772 -2.166 1.00 0.00 C ATOM 82 C SER A 6 31.468 -11.820 -1.213 1.00 0.00 C ATOM 83 O SER A 6 31.767 -12.862 -0.629 1.00 0.00 O ATOM 84 CB SER A 6 30.774 -11.825 -3.610 1.00 0.00 C ATOM 85 OG SER A 6 31.192 -13.150 -3.915 1.00 0.00 O ATOM 0 H SER A 6 29.423 -9.950 -2.770 1.00 0.00 H new ATOM 0 HA SER A 6 29.636 -12.631 -1.970 1.00 0.00 H new ATOM 0 HB2 SER A 6 29.981 -11.516 -4.291 1.00 0.00 H new ATOM 0 HB3 SER A 6 31.602 -11.129 -3.748 1.00 0.00 H new ATOM 0 HG SER A 6 31.510 -13.188 -4.841 1.00 0.00 H new HETATM 91 N CGU A 7 32.144 -10.687 -1.062 1.00 0.00 N HETATM 92 CA CGU A 7 33.301 -10.612 -0.178 1.00 0.00 C HETATM 93 C CGU A 7 32.872 -10.732 1.280 1.00 0.00 C HETATM 94 O CGU A 7 33.554 -11.359 2.089 1.00 0.00 O HETATM 95 CB CGU A 7 34.035 -9.285 -0.389 1.00 0.00 C HETATM 96 CG CGU A 7 34.355 -9.110 -1.875 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.959 -7.728 -2.104 1.00 0.00 C HETATM 98 CD2 CGU A 7 35.310 -10.210 -2.322 1.00 0.00 C HETATM 99 OE11 CGU A 7 35.584 -7.529 -3.170 1.00 0.00 O HETATM 100 OE12 CGU A 7 34.801 -6.861 -1.215 1.00 0.00 O HETATM 101 OE21 CGU A 7 35.250 -10.591 -3.514 1.00 0.00 O HETATM 102 OE22 CGU A 7 36.104 -10.681 -1.477 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.652 -11.378 -1.895 1.00 0.00 H new HETATM 0 HE12 CGU A 7 33.845 -6.680 -1.101 1.00 0.00 H new HETATM 0 HG CGU A 7 33.443 -9.188 -2.467 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.419 -8.457 -0.039 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.954 -9.268 0.196 1.00 0.00 H new HETATM 0 HA CGU A 7 33.970 -11.439 -0.416 1.00 0.00 H new ATOM 108 N ALA A 8 31.738 -10.123 1.609 1.00 0.00 N ATOM 109 CA ALA A 8 31.225 -10.166 2.973 1.00 0.00 C ATOM 110 C ALA A 8 30.935 -11.605 3.391 1.00 0.00 C ATOM 111 O ALA A 8 31.183 -11.993 4.532 1.00 0.00 O ATOM 112 CB ALA A 8 29.947 -9.333 3.080 1.00 0.00 C ATOM 0 H ALA A 8 31.160 -9.597 0.954 1.00 0.00 H new ATOM 0 HA ALA A 8 31.983 -9.752 3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.572 -9.372 4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 8 30.163 -8.299 2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 8 29.194 -9.734 2.402 1.00 0.00 H new ATOM 118 N ILE A 9 30.404 -12.390 2.459 1.00 0.00 N ATOM 119 CA ILE A 9 30.084 -13.785 2.742 1.00 0.00 C ATOM 120 C ILE A 9 31.340 -14.647 2.673 1.00 0.00 C ATOM 121 O ILE A 9 31.876 -15.053 3.704 1.00 0.00 O ATOM 122 CB ILE A 9 29.054 -14.298 1.734 1.00 0.00 C ATOM 123 CG1 ILE A 9 27.789 -13.441 1.818 1.00 0.00 C ATOM 124 CG2 ILE A 9 28.704 -15.751 2.057 1.00 0.00 C ATOM 125 CD1 ILE A 9 26.903 -13.949 2.958 1.00 0.00 C ATOM 0 H ILE A 9 30.188 -12.088 1.509 1.00 0.00 H new ATOM 0 HA ILE A 9 29.670 -13.847 3.748 1.00 0.00 H new ATOM 0 HB ILE A 9 29.470 -14.238 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 9 28.054 -12.397 1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 9 27.245 -13.483 0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.970 -16.117 1.339 1.00 0.00 H new ATOM 0 HG22 ILE A 9 29.604 -16.363 2.000 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.288 -15.810 3.063 1.00 0.00 H new ATOM 0 HD11 ILE A 9 26.002 -13.339 3.018 1.00 0.00 H new ATOM 0 HD12 ILE A 9 26.627 -14.986 2.770 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.449 -13.884 3.899 1.00 0.00 H new HETATM 137 N NH2 A 10 31.843 -14.956 1.510 1.00 0.00 N TER 140 NH2 A 10