USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, 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 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 141:sc= 0.743 USER MOD Set 1.2: A 7 CGUOE12 : rot 165:sc= 0.749 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 1.16 (180deg=-0.363) USER MOD Single : A 3 CGUOE12 : rot 9:sc= 0.835 USER MOD Single : A 3 CGUOE22 : rot 180:sc= 0.814 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 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.341 -1.643 -2.914 1.00 0.00 N ATOM 2 CA GLY A 1 27.519 -2.394 -1.924 1.00 0.00 C ATOM 3 C GLY A 1 27.163 -3.764 -2.489 1.00 0.00 C ATOM 4 O GLY A 1 27.363 -4.786 -1.833 1.00 0.00 O ATOM 0 H1 GLY A 1 29.237 -1.354 -2.473 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.539 -2.252 -3.734 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.821 -0.799 -3.227 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.070 -2.507 -0.990 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.611 -1.837 -1.694 1.00 0.00 H new ATOM 10 N GLU A 2 26.637 -3.778 -3.709 1.00 0.00 N ATOM 11 CA GLU A 2 26.257 -5.031 -4.352 1.00 0.00 C ATOM 12 C GLU A 2 27.490 -5.881 -4.638 1.00 0.00 C ATOM 13 O GLU A 2 27.444 -7.108 -4.554 1.00 0.00 O ATOM 14 CB GLU A 2 25.519 -4.744 -5.661 1.00 0.00 C ATOM 15 CG GLU A 2 24.161 -4.108 -5.353 1.00 0.00 C ATOM 16 CD GLU A 2 23.461 -3.719 -6.648 1.00 0.00 C ATOM 17 OE1 GLU A 2 24.049 -3.958 -7.728 1.00 0.00 O ATOM 18 OE2 GLU A 2 22.334 -3.180 -6.572 1.00 0.00 O ATOM 0 H GLU A 2 26.465 -2.943 -4.269 1.00 0.00 H new ATOM 0 HA GLU A 2 25.600 -5.579 -3.677 1.00 0.00 H new ATOM 0 HB2 GLU A 2 26.112 -4.076 -6.286 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.381 -5.668 -6.223 1.00 0.00 H new ATOM 0 HG2 GLU A 2 23.542 -4.808 -4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 2 24.297 -3.228 -4.725 1.00 0.00 H new HETATM 25 N CGU A 3 28.592 -5.220 -4.981 1.00 0.00 N HETATM 26 CA CGU A 3 29.832 -5.926 -5.279 1.00 0.00 C HETATM 27 C CGU A 3 30.640 -6.156 -4.005 1.00 0.00 C HETATM 28 O CGU A 3 31.869 -6.168 -4.032 1.00 0.00 O HETATM 29 CB CGU A 3 30.667 -5.119 -6.276 1.00 0.00 C HETATM 30 CG CGU A 3 30.720 -3.656 -5.829 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.965 -2.993 -6.406 1.00 0.00 C HETATM 32 CD2 CGU A 3 29.452 -2.940 -6.284 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.971 -2.888 -5.670 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.918 -2.584 -7.589 1.00 0.00 O HETATM 35 OE21 CGU A 3 28.680 -2.497 -5.404 1.00 0.00 O HETATM 36 OE22 CGU A 3 29.247 -2.834 -7.514 1.00 0.00 O HETATM 0 HE22 CGU A 3 28.403 -2.360 -7.665 1.00 0.00 H new HETATM 0 HE12 CGU A 3 30.996 -2.634 -7.916 1.00 0.00 H new HETATM 0 HG CGU A 3 30.775 -3.598 -4.742 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.675 -5.528 -6.338 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.232 -5.190 -7.273 1.00 0.00 H new HETATM 0 HA CGU A 3 29.580 -6.893 -5.715 1.00 0.00 H new HETATM 42 N CGU A 4 29.938 -6.338 -2.891 1.00 0.00 N HETATM 43 CA CGU A 4 30.599 -6.567 -1.613 1.00 0.00 C HETATM 44 C CGU A 4 29.897 -7.678 -0.838 1.00 0.00 C HETATM 45 O CGU A 4 30.432 -8.199 0.141 1.00 0.00 O HETATM 46 CB CGU A 4 30.593 -5.282 -0.783 1.00 0.00 C HETATM 47 CG CGU A 4 31.550 -4.265 -1.408 1.00 0.00 C HETATM 48 CD1 CGU A 4 31.338 -2.902 -0.759 1.00 0.00 C HETATM 49 CD2 CGU A 4 32.988 -4.745 -1.228 1.00 0.00 C HETATM 50 OE11 CGU A 4 31.777 -1.893 -1.355 1.00 0.00 O HETATM 51 OE12 CGU A 4 30.733 -2.860 0.336 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.869 -4.245 -1.961 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.210 -5.619 -0.357 1.00 0.00 O HETATM 0 HE22 CGU A 4 33.879 -6.252 -0.692 1.00 0.00 H new HETATM 0 HE12 CGU A 4 30.871 -1.984 0.752 1.00 0.00 H new HETATM 0 HG CGU A 4 31.351 -4.170 -2.475 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.585 -4.869 -0.740 1.00 0.00 H new HETATM 0 HB2 CGU A 4 30.894 -5.498 0.242 1.00 0.00 H new HETATM 0 HA CGU A 4 31.628 -6.869 -1.807 1.00 0.00 H new HETATM 0 H CGU A 4 29.122 -6.893 -3.150 1.00 0.00 H new ATOM 59 N TYR A 5 28.697 -8.037 -1.283 1.00 0.00 N ATOM 60 CA TYR A 5 27.932 -9.087 -0.623 1.00 0.00 C ATOM 61 C TYR A 5 28.695 -10.407 -0.653 1.00 0.00 C ATOM 62 O TYR A 5 28.799 -11.098 0.362 1.00 0.00 O ATOM 63 CB TYR A 5 26.579 -9.262 -1.316 1.00 0.00 C ATOM 64 CG TYR A 5 25.832 -10.411 -0.682 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.141 -10.215 0.521 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.829 -11.669 -1.294 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.447 -11.280 1.108 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.136 -12.733 -0.706 1.00 0.00 C ATOM 69 CZ TYR A 5 24.444 -12.539 0.495 1.00 0.00 C ATOM 70 OH TYR A 5 23.762 -13.589 1.076 1.00 0.00 O ATOM 0 H TYR A 5 28.237 -7.619 -2.092 1.00 0.00 H new ATOM 0 HA TYR A 5 27.774 -8.796 0.415 1.00 0.00 H new ATOM 0 HB2 TYR A 5 25.995 -8.345 -1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.725 -9.452 -2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.144 -9.244 0.995 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.362 -11.819 -2.221 1.00 0.00 H new ATOM 0 HE1 TYR A 5 23.913 -11.130 2.035 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.135 -13.704 -1.179 1.00 0.00 H new ATOM 0 HH TYR A 5 23.861 -14.391 0.521 1.00 0.00 H new ATOM 80 N SER A 6 29.227 -10.752 -1.822 1.00 0.00 N ATOM 81 CA SER A 6 29.979 -11.991 -1.972 1.00 0.00 C ATOM 82 C SER A 6 31.210 -11.983 -1.072 1.00 0.00 C ATOM 83 O SER A 6 31.507 -12.972 -0.401 1.00 0.00 O ATOM 84 CB SER A 6 30.409 -12.168 -3.428 1.00 0.00 C ATOM 85 OG SER A 6 31.417 -13.167 -3.502 1.00 0.00 O ATOM 0 H SER A 6 29.152 -10.195 -2.673 1.00 0.00 H new ATOM 0 HA SER A 6 29.336 -12.822 -1.681 1.00 0.00 H new ATOM 0 HB2 SER A 6 29.553 -12.453 -4.040 1.00 0.00 H new ATOM 0 HB3 SER A 6 30.785 -11.225 -3.825 1.00 0.00 H new ATOM 0 HG SER A 6 31.694 -13.284 -4.435 1.00 0.00 H new HETATM 91 N CGU A 7 31.923 -10.862 -1.063 1.00 0.00 N HETATM 92 CA CGU A 7 33.122 -10.738 -0.243 1.00 0.00 C HETATM 93 C CGU A 7 32.756 -10.698 1.239 1.00 0.00 C HETATM 94 O CGU A 7 33.566 -11.046 2.096 1.00 0.00 O HETATM 95 CB CGU A 7 33.881 -9.462 -0.615 1.00 0.00 C HETATM 96 CG CGU A 7 34.025 -9.380 -2.137 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.765 -8.101 -2.509 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.764 -10.615 -2.644 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.962 -7.868 -3.724 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.137 -7.345 -1.583 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.353 -11.155 -3.696 1.00 0.00 O HETATM 102 OE22 CGU A 7 35.744 -11.025 -1.982 1.00 0.00 O HETATM 0 HE22 CGU A 7 35.973 -11.935 -2.266 1.00 0.00 H new HETATM 0 HE12 CGU A 7 35.791 -6.702 -1.928 1.00 0.00 H new HETATM 0 HG CGU A 7 33.041 -9.354 -2.606 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.348 -8.587 -0.242 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.865 -9.461 -0.145 1.00 0.00 H new HETATM 0 HA CGU A 7 33.756 -11.605 -0.428 1.00 0.00 H new ATOM 108 N ALA A 8 31.530 -10.273 1.529 1.00 0.00 N ATOM 109 CA ALA A 8 31.067 -10.192 2.909 1.00 0.00 C ATOM 110 C ALA A 8 31.025 -11.579 3.542 1.00 0.00 C ATOM 111 O ALA A 8 31.348 -11.745 4.718 1.00 0.00 O ATOM 112 CB ALA A 8 29.672 -9.565 2.957 1.00 0.00 C ATOM 0 H ALA A 8 30.844 -9.982 0.832 1.00 0.00 H new ATOM 0 HA ALA A 8 31.764 -9.569 3.470 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.334 -9.508 3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.709 -8.562 2.532 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.978 -10.177 2.382 1.00 0.00 H new ATOM 118 N ILE A 9 30.625 -12.571 2.754 1.00 0.00 N ATOM 119 CA ILE A 9 30.544 -13.942 3.248 1.00 0.00 C ATOM 120 C ILE A 9 31.718 -14.767 2.733 1.00 0.00 C ATOM 121 O ILE A 9 32.028 -15.825 3.281 1.00 0.00 O ATOM 122 CB ILE A 9 29.230 -14.582 2.798 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.100 -14.462 1.277 1.00 0.00 C ATOM 124 CG2 ILE A 9 28.057 -13.863 3.467 1.00 0.00 C ATOM 125 CD1 ILE A 9 27.872 -15.245 0.809 1.00 0.00 C ATOM 0 H ILE A 9 30.354 -12.454 1.778 1.00 0.00 H new ATOM 0 HA ILE A 9 30.582 -13.919 4.337 1.00 0.00 H new ATOM 0 HB ILE A 9 29.222 -15.634 3.083 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.008 -13.414 0.990 1.00 0.00 H new ATOM 0 HG13 ILE A 9 29.997 -14.847 0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.120 -14.319 3.146 1.00 0.00 H new ATOM 0 HG22 ILE A 9 28.149 -13.946 4.550 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.065 -12.811 3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 9 27.778 -15.161 -0.274 1.00 0.00 H new ATOM 0 HD12 ILE A 9 27.983 -16.294 1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 9 26.979 -14.839 1.284 1.00 0.00 H new HETATM 137 N NH2 A 10 32.397 -14.345 1.701 1.00 0.00 N TER 140 NH2 A 10