USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=9 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 150:sc= 1.21 USER MOD Set 1.2: A 7 CGUOE12 : rot 150:sc= 1.03 USER MOD Single : A 1 GLY N :NH3+ 137:sc= 0.0316 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 40:sc= 0.625! USER MOD Single : A 3 CGUOE22 : rot -130:sc= -2.93! USER MOD Single : A 4 CGUOE12 : rot 165:sc= -0.0505 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 79:sc= 0.786 USER MOD Single : A 7 CGUOE22 : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.044 -5.350 1.739 1.00 0.00 N ATOM 2 CA GLY A 1 27.762 -4.535 0.719 1.00 0.00 C ATOM 3 C GLY A 1 27.118 -4.748 -0.646 1.00 0.00 C ATOM 4 O GLY A 1 26.692 -5.855 -0.976 1.00 0.00 O ATOM 0 H1 GLY A 1 27.735 -5.806 2.368 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.420 -4.734 2.299 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.475 -6.079 1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.726 -3.480 0.990 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.814 -4.819 0.685 1.00 0.00 H new ATOM 10 N GLU A 2 27.050 -3.681 -1.435 1.00 0.00 N ATOM 11 CA GLU A 2 26.454 -3.762 -2.764 1.00 0.00 C ATOM 12 C GLU A 2 27.140 -4.843 -3.594 1.00 0.00 C ATOM 13 O GLU A 2 26.553 -5.887 -3.876 1.00 0.00 O ATOM 14 CB GLU A 2 26.581 -2.415 -3.475 1.00 0.00 C ATOM 15 CG GLU A 2 25.687 -1.385 -2.783 1.00 0.00 C ATOM 16 CD GLU A 2 25.849 -0.020 -3.445 1.00 0.00 C ATOM 17 OE1 GLU A 2 26.642 0.072 -4.409 1.00 0.00 O ATOM 18 OE2 GLU A 2 25.183 0.936 -2.991 1.00 0.00 O ATOM 0 H GLU A 2 27.397 -2.756 -1.180 1.00 0.00 H new ATOM 0 HA GLU A 2 25.400 -4.018 -2.654 1.00 0.00 H new ATOM 0 HB2 GLU A 2 27.618 -2.080 -3.460 1.00 0.00 H new ATOM 0 HB3 GLU A 2 26.294 -2.516 -4.522 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.645 -1.702 -2.836 1.00 0.00 H new ATOM 0 HG3 GLU A 2 25.946 -1.318 -1.726 1.00 0.00 H new HETATM 25 N CGU A 3 28.383 -4.583 -3.983 1.00 0.00 N HETATM 26 CA CGU A 3 29.139 -5.541 -4.782 1.00 0.00 C HETATM 27 C CGU A 3 29.939 -6.478 -3.882 1.00 0.00 C HETATM 28 O CGU A 3 30.180 -7.633 -4.228 1.00 0.00 O HETATM 29 CB CGU A 3 30.090 -4.802 -5.726 1.00 0.00 C HETATM 30 CG CGU A 3 30.611 -3.539 -5.038 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.923 -3.110 -5.689 1.00 0.00 C HETATM 32 CD2 CGU A 3 29.561 -2.438 -5.132 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.885 -3.910 -5.655 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.969 -1.981 -6.226 1.00 0.00 O HETATM 35 OE21 CGU A 3 29.879 -1.288 -4.753 1.00 0.00 O HETATM 36 OE22 CGU A 3 28.432 -2.739 -5.584 1.00 0.00 O HETATM 0 HE22 CGU A 3 28.179 -2.101 -6.283 1.00 0.00 H new HETATM 0 HE12 CGU A 3 31.476 -1.337 -5.676 1.00 0.00 H new HETATM 0 HG CGU A 3 30.802 -3.739 -3.984 1.00 0.00 H new HETATM 0 HB3 CGU A 3 30.923 -5.449 -6.001 1.00 0.00 H new HETATM 0 HB2 CGU A 3 29.573 -4.539 -6.649 1.00 0.00 H new HETATM 0 HA CGU A 3 28.434 -6.132 -5.367 1.00 0.00 H new HETATM 42 N CGU A 4 30.349 -5.970 -2.724 1.00 0.00 N HETATM 43 CA CGU A 4 31.120 -6.770 -1.780 1.00 0.00 C HETATM 44 C CGU A 4 30.239 -7.827 -1.125 1.00 0.00 C HETATM 45 O CGU A 4 30.592 -8.389 -0.088 1.00 0.00 O HETATM 46 CB CGU A 4 31.725 -5.868 -0.704 1.00 0.00 C HETATM 47 CG CGU A 4 32.663 -4.849 -1.354 1.00 0.00 C HETATM 48 CD1 CGU A 4 32.990 -3.745 -0.353 1.00 0.00 C HETATM 49 CD2 CGU A 4 33.928 -5.557 -1.831 1.00 0.00 C HETATM 50 OE11 CGU A 4 33.716 -2.801 -0.740 1.00 0.00 O HETATM 51 OE12 CGU A 4 32.515 -3.840 0.799 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.921 -6.068 -2.974 1.00 0.00 O HETATM 53 OE22 CGU A 4 34.909 -5.591 -1.054 1.00 0.00 O HETATM 0 HE22 CGU A 4 35.428 -6.406 -1.218 1.00 0.00 H new HETATM 0 HE12 CGU A 4 32.981 -3.219 1.397 1.00 0.00 H new HETATM 0 HG CGU A 4 32.180 -4.392 -2.218 1.00 0.00 H new HETATM 0 HB3 CGU A 4 30.933 -5.353 -0.160 1.00 0.00 H new HETATM 0 HB2 CGU A 4 32.272 -6.469 0.023 1.00 0.00 H new HETATM 0 HA CGU A 4 31.919 -7.270 -2.326 1.00 0.00 H new ATOM 59 N TYR A 5 29.090 -8.095 -1.738 1.00 0.00 N ATOM 60 CA TYR A 5 28.164 -9.087 -1.207 1.00 0.00 C ATOM 61 C TYR A 5 28.826 -10.459 -1.146 1.00 0.00 C ATOM 62 O TYR A 5 28.758 -11.149 -0.128 1.00 0.00 O ATOM 63 CB TYR A 5 26.914 -9.158 -2.085 1.00 0.00 C ATOM 64 CG TYR A 5 26.003 -10.253 -1.579 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.116 -9.994 -0.527 1.00 0.00 C ATOM 66 CD2 TYR A 5 26.045 -11.525 -2.161 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.273 -11.005 -0.058 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.202 -12.537 -1.692 1.00 0.00 C ATOM 69 CZ TYR A 5 24.315 -12.278 -0.640 1.00 0.00 C ATOM 70 OH TYR A 5 23.482 -13.278 -0.178 1.00 0.00 O ATOM 0 H TYR A 5 28.780 -7.642 -2.598 1.00 0.00 H new ATOM 0 HA TYR A 5 27.881 -8.789 -0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.392 -8.201 -2.071 1.00 0.00 H new ATOM 0 HB3 TYR A 5 27.194 -9.353 -3.120 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.083 -9.012 -0.078 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.729 -11.725 -2.973 1.00 0.00 H new ATOM 0 HE1 TYR A 5 23.589 -10.805 0.753 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.235 -13.519 -2.141 1.00 0.00 H new ATOM 0 HH TYR A 5 23.639 -14.098 -0.692 1.00 0.00 H new ATOM 80 N SER A 6 29.465 -10.853 -2.244 1.00 0.00 N ATOM 81 CA SER A 6 30.136 -12.146 -2.305 1.00 0.00 C ATOM 82 C SER A 6 31.300 -12.192 -1.320 1.00 0.00 C ATOM 83 O SER A 6 31.586 -13.235 -0.734 1.00 0.00 O ATOM 84 CB SER A 6 30.652 -12.399 -3.720 1.00 0.00 C ATOM 85 OG SER A 6 31.530 -11.347 -4.096 1.00 0.00 O ATOM 0 H SER A 6 29.532 -10.299 -3.098 1.00 0.00 H new ATOM 0 HA SER A 6 29.418 -12.921 -2.037 1.00 0.00 H new ATOM 0 HB2 SER A 6 31.173 -13.356 -3.764 1.00 0.00 H new ATOM 0 HB3 SER A 6 29.817 -12.458 -4.418 1.00 0.00 H new ATOM 0 HG SER A 6 32.407 -11.490 -3.684 1.00 0.00 H new HETATM 91 N CGU A 7 31.966 -11.056 -1.145 1.00 0.00 N HETATM 92 CA CGU A 7 33.098 -10.979 -0.229 1.00 0.00 C HETATM 93 C CGU A 7 32.616 -10.782 1.203 1.00 0.00 C HETATM 94 O CGU A 7 33.387 -10.925 2.153 1.00 0.00 O HETATM 95 CB CGU A 7 34.014 -9.820 -0.627 1.00 0.00 C HETATM 96 CG CGU A 7 34.228 -9.836 -2.142 1.00 0.00 C HETATM 97 CD1 CGU A 7 35.179 -8.711 -2.535 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.777 -11.196 -2.562 1.00 0.00 C HETATM 99 OE11 CGU A 7 35.300 -8.440 -3.751 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.791 -8.113 -1.620 1.00 0.00 O HETATM 101 OE21 CGU A 7 33.960 -12.123 -2.771 1.00 0.00 O HETATM 102 OE22 CGU A 7 36.018 -11.317 -2.679 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.252 -12.268 -2.715 1.00 0.00 H new HETATM 0 HE12 CGU A 7 36.654 -7.795 -1.957 1.00 0.00 H new HETATM 0 HG CGU A 7 33.280 -9.675 -2.655 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.572 -8.872 -0.321 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.971 -9.906 -0.113 1.00 0.00 H new HETATM 0 HA CGU A 7 33.653 -11.916 -0.287 1.00 0.00 H new ATOM 108 N ALA A 8 31.337 -10.453 1.352 1.00 0.00 N ATOM 109 CA ALA A 8 30.763 -10.237 2.676 1.00 0.00 C ATOM 110 C ALA A 8 30.838 -11.515 3.506 1.00 0.00 C ATOM 111 O ALA A 8 31.141 -11.474 4.700 1.00 0.00 O ATOM 112 CB ALA A 8 29.304 -9.796 2.547 1.00 0.00 C ATOM 0 H ALA A 8 30.682 -10.331 0.579 1.00 0.00 H new ATOM 0 HA ALA A 8 31.335 -9.456 3.177 1.00 0.00 H new ATOM 0 HB1 ALA A 8 28.883 -9.637 3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.253 -8.867 1.978 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.735 -10.569 2.031 1.00 0.00 H new ATOM 118 N ILE A 9 30.560 -12.647 2.868 1.00 0.00 N ATOM 119 CA ILE A 9 30.600 -13.931 3.560 1.00 0.00 C ATOM 120 C ILE A 9 32.019 -14.489 3.568 1.00 0.00 C ATOM 121 O ILE A 9 32.302 -15.468 4.260 1.00 0.00 O ATOM 122 CB ILE A 9 29.662 -14.923 2.872 1.00 0.00 C ATOM 123 CG1 ILE A 9 30.019 -15.016 1.387 1.00 0.00 C ATOM 124 CG2 ILE A 9 28.216 -14.446 3.019 1.00 0.00 C ATOM 125 CD1 ILE A 9 29.194 -16.124 0.731 1.00 0.00 C ATOM 0 H ILE A 9 30.307 -12.703 1.882 1.00 0.00 H new ATOM 0 HA ILE A 9 30.276 -13.780 4.590 1.00 0.00 H new ATOM 0 HB ILE A 9 29.769 -15.904 3.335 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.824 -14.063 0.895 1.00 0.00 H new ATOM 0 HG13 ILE A 9 31.083 -15.223 1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.548 -15.154 2.528 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.961 -14.379 4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.108 -13.465 2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 9 29.449 -16.190 -0.327 1.00 0.00 H new ATOM 0 HD12 ILE A 9 29.411 -17.075 1.216 1.00 0.00 H new ATOM 0 HD13 ILE A 9 28.133 -15.898 0.835 1.00 0.00 H new HETATM 137 N NH2 A 10 32.936 -13.924 2.831 1.00 0.00 N TER 140 NH2 A 10