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 Single : A 1 GLY N :NH3+ 170:sc= -0.136 (180deg=-0.347) USER MOD Single : A 3 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 3 CGUOE22 : rot -58:sc= 0.0636 USER MOD Single : A 4 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 4 CGUOE22 : rot -60:sc= 0.286 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 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 7 CGUOE22 : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.764 -2.673 -2.929 1.00 0.00 N ATOM 2 CA GLY A 1 26.659 -3.544 -2.114 1.00 0.00 C ATOM 3 C GLY A 1 26.644 -4.960 -2.677 1.00 0.00 C ATOM 4 O GLY A 1 26.999 -5.915 -1.986 1.00 0.00 O ATOM 0 H1 GLY A 1 25.641 -1.758 -2.451 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.188 -2.520 -3.866 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.838 -3.133 -3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.675 -3.149 -2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.329 -3.551 -1.075 1.00 0.00 H new ATOM 10 N GLU A 2 26.233 -5.090 -3.934 1.00 0.00 N ATOM 11 CA GLU A 2 26.176 -6.396 -4.578 1.00 0.00 C ATOM 12 C GLU A 2 27.577 -6.981 -4.725 1.00 0.00 C ATOM 13 O GLU A 2 27.773 -8.188 -4.588 1.00 0.00 O ATOM 14 CB GLU A 2 25.527 -6.270 -5.959 1.00 0.00 C ATOM 15 CG GLU A 2 25.370 -7.661 -6.577 1.00 0.00 C ATOM 16 CD GLU A 2 24.668 -7.556 -7.926 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.559 -6.976 -7.967 1.00 0.00 O ATOM 18 OE2 GLU A 2 25.234 -8.052 -8.926 1.00 0.00 O ATOM 0 H GLU A 2 25.936 -4.312 -4.523 1.00 0.00 H new ATOM 0 HA GLU A 2 25.579 -7.062 -3.955 1.00 0.00 H new ATOM 0 HB2 GLU A 2 24.554 -5.787 -5.873 1.00 0.00 H new ATOM 0 HB3 GLU A 2 26.139 -5.640 -6.605 1.00 0.00 H new ATOM 0 HG2 GLU A 2 26.348 -8.125 -6.702 1.00 0.00 H new ATOM 0 HG3 GLU A 2 24.796 -8.302 -5.908 1.00 0.00 H new HETATM 25 N CGU A 3 28.548 -6.119 -5.008 1.00 0.00 N HETATM 26 CA CGU A 3 29.927 -6.562 -5.170 1.00 0.00 C HETATM 27 C CGU A 3 30.589 -6.770 -3.811 1.00 0.00 C HETATM 28 O CGU A 3 31.613 -7.444 -3.706 1.00 0.00 O HETATM 29 CB CGU A 3 30.718 -5.523 -5.971 1.00 0.00 C HETATM 30 CG CGU A 3 30.316 -4.118 -5.521 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.448 -3.143 -5.828 1.00 0.00 C HETATM 32 CD2 CGU A 3 29.028 -3.708 -6.227 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.522 -3.271 -5.198 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.245 -2.262 -6.694 1.00 0.00 O HETATM 35 OE21 CGU A 3 28.082 -3.286 -5.523 1.00 0.00 O HETATM 36 OE22 CGU A 3 28.984 -3.811 -7.472 1.00 0.00 O HETATM 0 HE22 CGU A 3 29.703 -3.278 -7.870 1.00 0.00 H new HETATM 0 HE12 CGU A 3 32.047 -1.706 -6.790 1.00 0.00 H new HETATM 0 HG CGU A 3 30.136 -4.106 -4.446 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.788 -5.672 -5.823 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.524 -5.645 -7.037 1.00 0.00 H new HETATM 0 HA CGU A 3 29.923 -7.511 -5.707 1.00 0.00 H new HETATM 42 N CGU A 4 29.994 -6.191 -2.775 1.00 0.00 N HETATM 43 CA CGU A 4 30.533 -6.319 -1.427 1.00 0.00 C HETATM 44 C CGU A 4 29.875 -7.485 -0.696 1.00 0.00 C HETATM 45 O CGU A 4 30.449 -8.053 0.233 1.00 0.00 O HETATM 46 CB CGU A 4 30.300 -5.026 -0.644 1.00 0.00 C HETATM 47 CG CGU A 4 31.234 -3.935 -1.172 1.00 0.00 C HETATM 48 CD1 CGU A 4 30.783 -2.580 -0.638 1.00 0.00 C HETATM 49 CD2 CGU A 4 32.666 -4.245 -0.748 1.00 0.00 C HETATM 50 OE11 CGU A 4 29.598 -2.231 -0.846 1.00 0.00 O HETATM 51 OE12 CGU A 4 31.619 -1.881 -0.022 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.515 -4.443 -1.649 1.00 0.00 O HETATM 53 OE22 CGU A 4 32.922 -4.284 0.477 1.00 0.00 O HETATM 0 HE22 CGU A 4 32.727 -3.412 0.880 1.00 0.00 H new HETATM 0 HE12 CGU A 4 31.200 -1.041 0.259 1.00 0.00 H new HETATM 0 HG CGU A 4 31.197 -3.904 -2.261 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.262 -4.710 -0.743 1.00 0.00 H new HETATM 0 HB2 CGU A 4 30.482 -5.193 0.418 1.00 0.00 H new HETATM 0 HA CGU A 4 31.604 -6.509 -1.501 1.00 0.00 H new ATOM 59 N TYR A 5 28.665 -7.837 -1.121 1.00 0.00 N ATOM 60 CA TYR A 5 27.937 -8.935 -0.497 1.00 0.00 C ATOM 61 C TYR A 5 28.716 -10.240 -0.638 1.00 0.00 C ATOM 62 O TYR A 5 28.836 -11.006 0.319 1.00 0.00 O ATOM 63 CB TYR A 5 26.561 -9.086 -1.148 1.00 0.00 C ATOM 64 CG TYR A 5 25.853 -10.282 -0.557 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.239 -10.182 0.697 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.809 -11.489 -1.264 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.581 -11.289 1.244 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.152 -12.598 -0.716 1.00 0.00 C ATOM 69 CZ TYR A 5 24.538 -12.498 0.538 1.00 0.00 C ATOM 70 OH TYR A 5 23.890 -13.590 1.078 1.00 0.00 O ATOM 0 H TYR A 5 28.172 -7.381 -1.889 1.00 0.00 H new ATOM 0 HA TYR A 5 27.814 -8.710 0.562 1.00 0.00 H new ATOM 0 HB2 TYR A 5 25.970 -8.184 -0.988 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.668 -9.209 -2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.273 -9.250 1.242 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.282 -11.565 -2.232 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.106 -11.211 2.211 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.119 -13.530 -1.261 1.00 0.00 H new ATOM 0 HH TYR A 5 23.953 -14.347 0.459 1.00 0.00 H new ATOM 80 N SER A 6 29.238 -10.488 -1.834 1.00 0.00 N ATOM 81 CA SER A 6 30.001 -11.702 -2.089 1.00 0.00 C ATOM 82 C SER A 6 31.239 -11.754 -1.199 1.00 0.00 C ATOM 83 O SER A 6 31.564 -12.798 -0.634 1.00 0.00 O ATOM 84 CB SER A 6 30.421 -11.758 -3.557 1.00 0.00 C ATOM 85 OG SER A 6 31.432 -12.744 -3.718 1.00 0.00 O ATOM 0 H SER A 6 29.147 -9.867 -2.638 1.00 0.00 H new ATOM 0 HA SER A 6 29.368 -12.560 -1.861 1.00 0.00 H new ATOM 0 HB2 SER A 6 29.562 -11.995 -4.184 1.00 0.00 H new ATOM 0 HB3 SER A 6 30.791 -10.785 -3.879 1.00 0.00 H new ATOM 0 HG SER A 6 31.703 -12.784 -4.659 1.00 0.00 H new HETATM 91 N CGU A 7 31.925 -10.622 -1.082 1.00 0.00 N HETATM 92 CA CGU A 7 33.126 -10.551 -0.258 1.00 0.00 C HETATM 93 C CGU A 7 32.768 -10.658 1.220 1.00 0.00 C HETATM 94 O CGU A 7 33.556 -11.152 2.025 1.00 0.00 O HETATM 95 CB CGU A 7 33.855 -9.229 -0.512 1.00 0.00 C HETATM 96 CG CGU A 7 33.971 -8.993 -2.020 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.670 -7.662 -2.274 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.731 -10.150 -2.660 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.474 -6.731 -1.461 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.405 -7.569 -3.284 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.266 -10.647 -3.711 1.00 0.00 O HETATM 102 OE22 CGU A 7 35.781 -10.543 -2.104 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.034 -11.419 -2.464 1.00 0.00 H new HETATM 0 HE12 CGU A 7 35.595 -6.625 -3.465 1.00 0.00 H new HETATM 0 HG CGU A 7 32.979 -8.948 -2.469 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.313 -8.407 -0.045 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.846 -9.255 -0.060 1.00 0.00 H new HETATM 0 HA CGU A 7 33.777 -11.384 -0.525 1.00 0.00 H new ATOM 108 N ALA A 8 31.573 -10.192 1.572 1.00 0.00 N ATOM 109 CA ALA A 8 31.122 -10.240 2.957 1.00 0.00 C ATOM 110 C ALA A 8 31.048 -11.683 3.446 1.00 0.00 C ATOM 111 O ALA A 8 31.434 -11.985 4.576 1.00 0.00 O ATOM 112 CB ALA A 8 29.743 -9.589 3.081 1.00 0.00 C ATOM 0 H ALA A 8 30.904 -9.780 0.921 1.00 0.00 H new ATOM 0 HA ALA A 8 31.839 -9.694 3.571 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.414 -9.629 4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.801 -8.549 2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 8 29.030 -10.124 2.453 1.00 0.00 H new ATOM 118 N ILE A 9 30.554 -12.570 2.588 1.00 0.00 N ATOM 119 CA ILE A 9 30.435 -13.979 2.945 1.00 0.00 C ATOM 120 C ILE A 9 31.706 -14.735 2.571 1.00 0.00 C ATOM 121 O ILE A 9 31.808 -15.939 2.803 1.00 0.00 O ATOM 122 CB ILE A 9 29.237 -14.600 2.223 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.385 -14.386 0.716 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.949 -13.934 2.708 1.00 0.00 C ATOM 125 CD1 ILE A 9 28.254 -15.112 -0.015 1.00 0.00 C ATOM 0 H ILE A 9 30.232 -12.341 1.648 1.00 0.00 H new ATOM 0 HA ILE A 9 30.287 -14.052 4.022 1.00 0.00 H new ATOM 0 HB ILE A 9 29.197 -15.668 2.437 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.358 -13.321 0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.351 -14.761 0.378 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.095 -14.376 2.194 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.844 -14.085 3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.989 -12.866 2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 9 28.359 -14.960 -1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.303 -16.178 0.207 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.294 -14.716 0.316 1.00 0.00 H new HETATM 137 N NH2 A 10 32.690 -14.094 2.003 1.00 0.00 N TER 140 NH2 A 10