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 119:sc= 1.57 USER MOD Set 1.2: A 7 CGUOE22 : rot 130:sc= 0.575 USER MOD Single : A 1 GLY N :NH3+ -145:sc= 0.0164 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 38:sc= 0.582! USER MOD Single : A 3 CGUOE22 : rot -130:sc= -2.81! USER MOD Single : A 4 CGUOE12 : rot 41:sc= 0.531 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -70:sc= 0.8 USER MOD Single : A 7 CGUOE12 : rot 65:sc= 0.025 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.276 -2.496 -1.041 1.00 0.00 N ATOM 2 CA GLY A 1 26.747 -3.889 -1.109 1.00 0.00 C ATOM 3 C GLY A 1 26.860 -4.407 -2.539 1.00 0.00 C ATOM 4 O GLY A 1 27.861 -4.174 -3.215 1.00 0.00 O ATOM 0 H1 GLY A 1 27.748 -2.348 -0.126 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.958 -2.346 -1.811 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.491 -1.821 -1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.306 -4.535 -0.432 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.707 -3.911 -0.784 1.00 0.00 H new ATOM 10 N GLU A 2 25.826 -5.108 -2.990 1.00 0.00 N ATOM 11 CA GLU A 2 25.820 -5.655 -4.342 1.00 0.00 C ATOM 12 C GLU A 2 27.054 -6.518 -4.580 1.00 0.00 C ATOM 13 O GLU A 2 27.000 -7.743 -4.464 1.00 0.00 O ATOM 14 CB GLU A 2 25.785 -4.519 -5.366 1.00 0.00 C ATOM 15 CG GLU A 2 24.482 -3.734 -5.214 1.00 0.00 C ATOM 16 CD GLU A 2 23.296 -4.610 -5.602 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.514 -5.609 -6.325 1.00 0.00 O ATOM 18 OE2 GLU A 2 22.164 -4.286 -5.179 1.00 0.00 O ATOM 0 H GLU A 2 24.988 -5.310 -2.445 1.00 0.00 H new ATOM 0 HA GLU A 2 24.931 -6.275 -4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 2 26.639 -3.858 -5.220 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.863 -4.923 -6.375 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.371 -3.393 -4.185 1.00 0.00 H new ATOM 0 HG3 GLU A 2 24.509 -2.844 -5.843 1.00 0.00 H new HETATM 25 N CGU A 3 28.166 -5.872 -4.911 1.00 0.00 N HETATM 26 CA CGU A 3 29.411 -6.591 -5.163 1.00 0.00 C HETATM 27 C CGU A 3 30.167 -6.826 -3.857 1.00 0.00 C HETATM 28 O CGU A 3 30.863 -7.829 -3.704 1.00 0.00 O HETATM 29 CB CGU A 3 30.289 -5.794 -6.128 1.00 0.00 C HETATM 30 CG CGU A 3 30.111 -4.298 -5.867 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.337 -3.543 -6.368 1.00 0.00 C HETATM 32 CD2 CGU A 3 28.841 -3.811 -6.556 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.454 -3.863 -5.901 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.165 -2.645 -7.221 1.00 0.00 O HETATM 35 OE21 CGU A 3 28.631 -2.576 -6.595 1.00 0.00 O HETATM 36 OE22 CGU A 3 28.072 -4.667 -7.048 1.00 0.00 O HETATM 0 HE22 CGU A 3 27.853 -4.418 -7.970 1.00 0.00 H new HETATM 0 HE12 CGU A 3 30.336 -2.161 -7.024 1.00 0.00 H new HETATM 0 HG CGU A 3 30.012 -4.114 -4.797 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.335 -6.074 -6.000 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.020 -6.028 -7.158 1.00 0.00 H new HETATM 0 HA CGU A 3 29.168 -7.556 -5.608 1.00 0.00 H new HETATM 42 N CGU A 4 30.025 -5.892 -2.922 1.00 0.00 N HETATM 43 CA CGU A 4 30.696 -6.010 -1.633 1.00 0.00 C HETATM 44 C CGU A 4 30.015 -7.064 -0.767 1.00 0.00 C HETATM 45 O CGU A 4 30.395 -7.276 0.385 1.00 0.00 O HETATM 46 CB CGU A 4 30.676 -4.662 -0.910 1.00 0.00 C HETATM 47 CG CGU A 4 31.430 -3.623 -1.741 1.00 0.00 C HETATM 48 CD1 CGU A 4 31.112 -2.225 -1.221 1.00 0.00 C HETATM 49 CD2 CGU A 4 32.927 -3.910 -1.677 1.00 0.00 C HETATM 50 OE11 CGU A 4 30.639 -1.393 -2.027 1.00 0.00 O HETATM 51 OE12 CGU A 4 31.341 -1.982 -0.015 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.448 -4.534 -2.631 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.559 -3.508 -0.675 1.00 0.00 O HETATM 0 HE22 CGU A 4 33.952 -4.274 -0.207 1.00 0.00 H new HETATM 0 HE12 CGU A 4 32.194 -2.390 0.245 1.00 0.00 H new HETATM 0 HG CGU A 4 31.115 -3.678 -2.783 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.647 -4.338 -0.751 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.135 -4.759 0.074 1.00 0.00 H new HETATM 0 HA CGU A 4 31.728 -6.314 -1.809 1.00 0.00 H new ATOM 59 N TYR A 5 29.006 -7.723 -1.329 1.00 0.00 N ATOM 60 CA TYR A 5 28.276 -8.752 -0.600 1.00 0.00 C ATOM 61 C TYR A 5 28.938 -10.113 -0.782 1.00 0.00 C ATOM 62 O TYR A 5 28.966 -10.931 0.139 1.00 0.00 O ATOM 63 CB TYR A 5 26.829 -8.815 -1.092 1.00 0.00 C ATOM 64 CG TYR A 5 26.036 -9.749 -0.210 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.477 -9.278 0.985 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.860 -11.087 -0.586 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.742 -10.144 1.802 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.126 -11.952 0.233 1.00 0.00 C ATOM 69 CZ TYR A 5 24.566 -11.481 1.427 1.00 0.00 C ATOM 70 OH TYR A 5 23.841 -12.333 2.234 1.00 0.00 O ATOM 0 H TYR A 5 28.678 -7.563 -2.281 1.00 0.00 H new ATOM 0 HA TYR A 5 28.288 -8.496 0.459 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.385 -7.820 -1.077 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.800 -9.161 -2.125 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.613 -8.247 1.276 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.291 -11.451 -1.507 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.310 -9.781 2.723 1.00 0.00 H new ATOM 0 HE2 TYR A 5 24.991 -12.984 -0.056 1.00 0.00 H new ATOM 0 HH TYR A 5 23.814 -13.224 1.828 1.00 0.00 H new ATOM 80 N SER A 6 29.471 -10.350 -1.975 1.00 0.00 N ATOM 81 CA SER A 6 30.131 -11.617 -2.269 1.00 0.00 C ATOM 82 C SER A 6 31.325 -11.827 -1.346 1.00 0.00 C ATOM 83 O SER A 6 31.618 -12.950 -0.938 1.00 0.00 O ATOM 84 CB SER A 6 30.600 -11.637 -3.723 1.00 0.00 C ATOM 85 OG SER A 6 31.497 -10.558 -3.943 1.00 0.00 O ATOM 0 H SER A 6 29.460 -9.687 -2.750 1.00 0.00 H new ATOM 0 HA SER A 6 29.415 -12.423 -2.107 1.00 0.00 H new ATOM 0 HB2 SER A 6 31.091 -12.584 -3.945 1.00 0.00 H new ATOM 0 HB3 SER A 6 29.745 -11.556 -4.394 1.00 0.00 H new ATOM 0 HG SER A 6 31.003 -9.712 -3.922 1.00 0.00 H new HETATM 91 N CGU A 7 32.011 -10.736 -1.017 1.00 0.00 N HETATM 92 CA CGU A 7 33.172 -10.813 -0.136 1.00 0.00 C HETATM 93 C CGU A 7 32.736 -10.846 1.323 1.00 0.00 C HETATM 94 O CGU A 7 33.507 -11.228 2.202 1.00 0.00 O HETATM 95 CB CGU A 7 34.086 -9.608 -0.373 1.00 0.00 C HETATM 96 CG CGU A 7 33.311 -8.318 -0.101 1.00 0.00 C HETATM 97 CD1 CGU A 7 33.251 -8.067 1.403 1.00 0.00 C HETATM 98 CD2 CGU A 7 33.979 -7.159 -0.829 1.00 0.00 C HETATM 99 OE11 CGU A 7 32.124 -7.995 1.943 1.00 0.00 O HETATM 100 OE12 CGU A 7 34.334 -7.947 2.021 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.334 -7.336 -2.018 1.00 0.00 O HETATM 102 OE22 CGU A 7 34.143 -6.086 -0.205 1.00 0.00 O HETATM 0 HE22 CGU A 7 35.073 -5.791 -0.299 1.00 0.00 H new HETATM 0 HE12 CGU A 7 34.802 -7.145 1.708 1.00 0.00 H new HETATM 0 HG CGU A 7 32.290 -8.410 -0.472 1.00 0.00 H new HETATM 0 HB3 CGU A 7 34.958 -9.665 0.279 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.454 -9.614 -1.399 1.00 0.00 H new HETATM 0 HA CGU A 7 33.716 -11.731 -0.360 1.00 0.00 H new ATOM 108 N ALA A 8 31.494 -10.441 1.574 1.00 0.00 N ATOM 109 CA ALA A 8 30.966 -10.429 2.933 1.00 0.00 C ATOM 110 C ALA A 8 30.900 -11.847 3.495 1.00 0.00 C ATOM 111 O ALA A 8 31.169 -12.070 4.675 1.00 0.00 O ATOM 112 CB ALA A 8 29.567 -9.811 2.945 1.00 0.00 C ATOM 0 H ALA A 8 30.840 -10.120 0.860 1.00 0.00 H new ATOM 0 HA ALA A 8 31.633 -9.832 3.555 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.180 -9.806 3.964 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.618 -8.788 2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.905 -10.398 2.308 1.00 0.00 H new ATOM 118 N ILE A 9 30.542 -12.801 2.641 1.00 0.00 N ATOM 119 CA ILE A 9 30.445 -14.193 3.065 1.00 0.00 C ATOM 120 C ILE A 9 31.815 -14.862 3.026 1.00 0.00 C ATOM 121 O ILE A 9 32.014 -15.916 3.629 1.00 0.00 O ATOM 122 CB ILE A 9 29.479 -14.950 2.152 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.929 -14.798 0.697 1.00 0.00 C ATOM 124 CG2 ILE A 9 28.069 -14.377 2.311 1.00 0.00 C ATOM 125 CD1 ILE A 9 29.053 -15.667 -0.204 1.00 0.00 C ATOM 0 H ILE A 9 30.316 -12.638 1.660 1.00 0.00 H new ATOM 0 HA ILE A 9 30.071 -14.216 4.089 1.00 0.00 H new ATOM 0 HB ILE A 9 29.475 -16.005 2.424 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.859 -13.754 0.391 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.974 -15.090 0.597 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.381 -14.917 1.660 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.748 -14.484 3.347 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.072 -13.321 2.039 1.00 0.00 H new ATOM 0 HD11 ILE A 9 29.375 -15.557 -1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 9 29.145 -16.711 0.096 1.00 0.00 H new ATOM 0 HD13 ILE A 9 28.013 -15.354 -0.112 1.00 0.00 H new HETATM 137 N NH2 A 10 32.780 -14.307 2.345 1.00 0.00 N TER 140 NH2 A 10