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 104:sc= 1.8 USER MOD Set 1.2: A 7 CGUOE22 : rot 140:sc= -0.0265 USER MOD Single : A 1 GLY N :NH3+ -176:sc= -0.185 (180deg=-0.272) USER MOD Single : A 3 CGUOE12 : rot 165:sc= -0.0454 USER MOD Single : A 3 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 4 CGUOE12 : rot -25:sc= 0.859 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -72:sc= 0.65 USER MOD Single : A 7 CGUOE12 : rot 64:sc= 0.0502 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.280 -3.456 -5.891 1.00 0.00 N ATOM 2 CA GLY A 1 25.124 -4.164 -6.893 1.00 0.00 C ATOM 3 C GLY A 1 25.539 -5.524 -6.345 1.00 0.00 C ATOM 4 O GLY A 1 26.055 -6.368 -7.078 1.00 0.00 O ATOM 0 H1 GLY A 1 23.942 -2.558 -6.294 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.465 -4.052 -5.641 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.842 -3.263 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.572 -4.289 -7.824 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.008 -3.569 -7.124 1.00 0.00 H new ATOM 10 N GLU A 2 25.311 -5.731 -5.052 1.00 0.00 N ATOM 11 CA GLU A 2 25.668 -6.993 -4.416 1.00 0.00 C ATOM 12 C GLU A 2 27.131 -7.330 -4.679 1.00 0.00 C ATOM 13 O GLU A 2 27.509 -8.500 -4.738 1.00 0.00 O ATOM 14 CB GLU A 2 24.778 -8.118 -4.951 1.00 0.00 C ATOM 15 CG GLU A 2 23.325 -7.853 -4.554 1.00 0.00 C ATOM 16 CD GLU A 2 23.173 -7.945 -3.041 1.00 0.00 C ATOM 17 OE1 GLU A 2 24.055 -8.556 -2.395 1.00 0.00 O ATOM 18 OE2 GLU A 2 22.171 -7.404 -2.517 1.00 0.00 O ATOM 0 H GLU A 2 24.884 -5.046 -4.428 1.00 0.00 H new ATOM 0 HA GLU A 2 25.518 -6.892 -3.341 1.00 0.00 H new ATOM 0 HB2 GLU A 2 24.864 -8.179 -6.036 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.106 -9.077 -4.551 1.00 0.00 H new ATOM 0 HG2 GLU A 2 23.020 -6.865 -4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 2 22.669 -8.577 -5.038 1.00 0.00 H new HETATM 25 N CGU A 3 27.952 -6.296 -4.839 1.00 0.00 N HETATM 26 CA CGU A 3 29.373 -6.495 -5.097 1.00 0.00 C HETATM 27 C CGU A 3 30.117 -6.797 -3.800 1.00 0.00 C HETATM 28 O CGU A 3 30.700 -7.870 -3.644 1.00 0.00 O HETATM 29 CB CGU A 3 29.966 -5.242 -5.748 1.00 0.00 C HETATM 30 CG CGU A 3 31.355 -5.565 -6.303 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.217 -6.451 -7.536 1.00 0.00 C HETATM 32 CD2 CGU A 3 32.084 -4.268 -6.636 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.095 -7.319 -7.739 1.00 0.00 O HETATM 34 OE12 CGU A 3 30.228 -6.266 -8.284 1.00 0.00 O HETATM 35 OE21 CGU A 3 32.594 -3.622 -5.693 1.00 0.00 O HETATM 36 OE22 CGU A 3 32.132 -3.912 -7.835 1.00 0.00 O HETATM 0 HE22 CGU A 3 32.621 -3.066 -7.906 1.00 0.00 H new HETATM 0 HE12 CGU A 3 30.377 -6.717 -9.141 1.00 0.00 H new HETATM 0 HG CGU A 3 31.939 -6.104 -5.557 1.00 0.00 H new HETATM 0 HB3 CGU A 3 29.315 -4.892 -6.549 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.033 -4.436 -5.017 1.00 0.00 H new HETATM 0 HA CGU A 3 29.485 -7.343 -5.772 1.00 0.00 H new HETATM 42 N CGU A 4 30.093 -5.845 -2.875 1.00 0.00 N HETATM 43 CA CGU A 4 30.770 -6.019 -1.595 1.00 0.00 C HETATM 44 C CGU A 4 30.057 -7.072 -0.753 1.00 0.00 C HETATM 45 O CGU A 4 30.392 -7.280 0.414 1.00 0.00 O HETATM 46 CB CGU A 4 30.801 -4.692 -0.835 1.00 0.00 C HETATM 47 CG CGU A 4 31.607 -3.665 -1.634 1.00 0.00 C HETATM 48 CD1 CGU A 4 31.307 -2.266 -1.110 1.00 0.00 C HETATM 49 CD2 CGU A 4 33.095 -3.990 -1.524 1.00 0.00 C HETATM 50 OE11 CGU A 4 30.222 -1.734 -1.440 1.00 0.00 O HETATM 51 OE12 CGU A 4 32.160 -1.717 -0.378 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.677 -4.427 -2.543 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.655 -3.802 -0.421 1.00 0.00 O HETATM 0 HE22 CGU A 4 33.793 -4.663 0.027 1.00 0.00 H new HETATM 0 HE12 CGU A 4 32.701 -2.403 0.065 1.00 0.00 H new HETATM 0 HG CGU A 4 31.325 -3.704 -2.686 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.786 -4.329 -0.675 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.247 -4.835 0.149 1.00 0.00 H new HETATM 0 HA CGU A 4 31.790 -6.351 -1.787 1.00 0.00 H new ATOM 59 N TYR A 5 29.072 -7.736 -1.351 1.00 0.00 N ATOM 60 CA TYR A 5 28.319 -8.765 -0.645 1.00 0.00 C ATOM 61 C TYR A 5 29.002 -10.122 -0.788 1.00 0.00 C ATOM 62 O TYR A 5 29.007 -10.926 0.145 1.00 0.00 O ATOM 63 CB TYR A 5 26.897 -8.846 -1.202 1.00 0.00 C ATOM 64 CG TYR A 5 26.106 -9.865 -0.417 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.645 -9.553 0.868 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.832 -11.120 -0.974 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.909 -10.497 1.595 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.096 -12.063 -0.247 1.00 0.00 C ATOM 69 CZ TYR A 5 24.636 -11.753 1.038 1.00 0.00 C ATOM 70 OH TYR A 5 23.913 -12.684 1.756 1.00 0.00 O ATOM 0 H TYR A 5 28.779 -7.581 -2.316 1.00 0.00 H new ATOM 0 HA TYR A 5 28.280 -8.500 0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.415 -7.870 -1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.923 -9.123 -2.256 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.857 -8.585 1.298 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.189 -11.361 -1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.552 -10.257 2.585 1.00 0.00 H new ATOM 0 HE2 TYR A 5 24.883 -13.030 -0.678 1.00 0.00 H new ATOM 0 HH TYR A 5 23.812 -13.501 1.224 1.00 0.00 H new ATOM 80 N SER A 6 29.575 -10.371 -1.962 1.00 0.00 N ATOM 81 CA SER A 6 30.246 -11.638 -2.220 1.00 0.00 C ATOM 82 C SER A 6 31.410 -11.834 -1.254 1.00 0.00 C ATOM 83 O SER A 6 31.658 -12.943 -0.781 1.00 0.00 O ATOM 84 CB SER A 6 30.761 -11.672 -3.659 1.00 0.00 C ATOM 85 OG SER A 6 31.661 -10.590 -3.860 1.00 0.00 O ATOM 0 H SER A 6 29.588 -9.716 -2.744 1.00 0.00 H new ATOM 0 HA SER A 6 29.528 -12.445 -2.073 1.00 0.00 H new ATOM 0 HB2 SER A 6 31.263 -12.619 -3.856 1.00 0.00 H new ATOM 0 HB3 SER A 6 29.927 -11.602 -4.358 1.00 0.00 H new ATOM 0 HG SER A 6 31.160 -9.748 -3.881 1.00 0.00 H new HETATM 91 N CGU A 7 32.123 -10.748 -0.968 1.00 0.00 N HETATM 92 CA CGU A 7 33.263 -10.815 -0.059 1.00 0.00 C HETATM 93 C CGU A 7 32.791 -10.823 1.392 1.00 0.00 C HETATM 94 O CGU A 7 33.527 -11.230 2.291 1.00 0.00 O HETATM 95 CB CGU A 7 34.185 -9.614 -0.291 1.00 0.00 C HETATM 96 CG CGU A 7 33.406 -8.319 -0.050 1.00 0.00 C HETATM 97 CD1 CGU A 7 33.311 -8.056 1.449 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.100 -7.168 -0.770 1.00 0.00 C HETATM 99 OE11 CGU A 7 32.170 -8.002 1.964 1.00 0.00 O HETATM 100 OE12 CGU A 7 34.377 -7.911 2.089 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.469 -7.354 -1.953 1.00 0.00 O HETATM 102 OE22 CGU A 7 34.266 -6.097 -0.145 1.00 0.00 O HETATM 0 HE22 CGU A 7 35.151 -5.730 -0.353 1.00 0.00 H new HETATM 0 HE12 CGU A 7 34.844 -7.110 1.770 1.00 0.00 H new HETATM 0 HG CGU A 7 32.395 -8.410 -0.446 1.00 0.00 H new HETATM 0 HB3 CGU A 7 35.043 -9.665 0.380 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.575 -9.632 -1.309 1.00 0.00 H new HETATM 0 HA CGU A 7 33.809 -11.737 -0.257 1.00 0.00 H new ATOM 108 N ALA A 8 31.561 -10.368 1.612 1.00 0.00 N ATOM 109 CA ALA A 8 31.001 -10.328 2.957 1.00 0.00 C ATOM 110 C ALA A 8 30.858 -11.738 3.518 1.00 0.00 C ATOM 111 O ALA A 8 31.084 -11.971 4.705 1.00 0.00 O ATOM 112 CB ALA A 8 29.633 -9.644 2.935 1.00 0.00 C ATOM 0 H ALA A 8 30.938 -10.024 0.881 1.00 0.00 H new ATOM 0 HA ALA A 8 31.679 -9.761 3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.222 -9.619 3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.741 -8.626 2.562 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.959 -10.199 2.283 1.00 0.00 H new ATOM 118 N ILE A 9 30.478 -12.678 2.657 1.00 0.00 N ATOM 119 CA ILE A 9 30.306 -14.063 3.078 1.00 0.00 C ATOM 120 C ILE A 9 31.510 -14.902 2.664 1.00 0.00 C ATOM 121 O ILE A 9 32.648 -14.574 3.002 1.00 0.00 O ATOM 122 CB ILE A 9 29.036 -14.644 2.453 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.022 -14.339 0.954 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.808 -14.016 3.113 1.00 0.00 C ATOM 125 CD1 ILE A 9 27.868 -15.095 0.290 1.00 0.00 C ATOM 0 H ILE A 9 30.285 -12.507 1.670 1.00 0.00 H new ATOM 0 HA ILE A 9 30.219 -14.086 4.164 1.00 0.00 H new ATOM 0 HB ILE A 9 29.017 -15.723 2.605 1.00 0.00 H new ATOM 0 HG12 ILE A 9 28.910 -13.267 0.791 1.00 0.00 H new ATOM 0 HG13 ILE A 9 29.970 -14.633 0.503 1.00 0.00 H new ATOM 0 HG21 ILE A 9 26.904 -14.430 2.667 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.818 -14.233 4.181 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.826 -12.937 2.962 1.00 0.00 H new ATOM 0 HD11 ILE A 9 27.858 -14.878 -0.778 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.000 -16.166 0.441 1.00 0.00 H new ATOM 0 HD13 ILE A 9 26.924 -14.780 0.733 1.00 0.00 H new HETATM 137 N NH2 A 10 31.327 -15.977 1.948 1.00 0.00 N TER 140 NH2 A 10