USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 3 CGUOE22 : rot -49:sc= 0.235 USER MOD Single : A 4 CGUOE12 : rot 180:sc= -0.0127 USER MOD Single : A 4 CGUOE22 : 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 CGUOE12 : rot 39:sc= 0.252 USER MOD Single : A 7 CGUOE22 : rot 165:sc= 0.233 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.091 -2.879 -0.732 1.00 0.00 N ATOM 2 CA GLY A 1 27.096 -3.177 -1.789 1.00 0.00 C ATOM 3 C GLY A 1 26.773 -4.517 -2.438 1.00 0.00 C ATOM 4 O GLY A 1 26.880 -5.567 -1.804 1.00 0.00 O ATOM 0 H1 GLY A 1 26.313 -1.964 -0.290 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.143 -2.837 -1.157 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.114 -3.627 -0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.093 -2.387 -2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.096 -3.202 -1.357 1.00 0.00 H new ATOM 10 N GLU A 2 26.377 -4.476 -3.706 1.00 0.00 N ATOM 11 CA GLU A 2 26.042 -5.695 -4.432 1.00 0.00 C ATOM 12 C GLU A 2 27.281 -6.564 -4.620 1.00 0.00 C ATOM 13 O GLU A 2 27.203 -7.791 -4.561 1.00 0.00 O ATOM 14 CB GLU A 2 25.450 -5.342 -5.800 1.00 0.00 C ATOM 15 CG GLU A 2 24.113 -4.626 -5.607 1.00 0.00 C ATOM 16 CD GLU A 2 23.088 -5.589 -5.017 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.302 -6.818 -5.126 1.00 0.00 O ATOM 18 OE2 GLU A 2 22.081 -5.102 -4.452 1.00 0.00 O ATOM 0 H GLU A 2 26.281 -3.618 -4.249 1.00 0.00 H new ATOM 0 HA GLU A 2 25.307 -6.252 -3.851 1.00 0.00 H new ATOM 0 HB2 GLU A 2 26.140 -4.704 -6.353 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.308 -6.247 -6.391 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.242 -3.769 -4.946 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.756 -4.241 -6.562 1.00 0.00 H new HETATM 25 N CGU A 3 28.421 -5.919 -4.844 1.00 0.00 N HETATM 26 CA CGU A 3 29.670 -6.646 -5.039 1.00 0.00 C HETATM 27 C CGU A 3 30.322 -6.963 -3.697 1.00 0.00 C HETATM 28 O CGU A 3 31.047 -7.949 -3.567 1.00 0.00 O HETATM 29 CB CGU A 3 30.632 -5.810 -5.889 1.00 0.00 C HETATM 30 CG CGU A 3 30.427 -4.327 -5.584 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.682 -3.551 -5.966 1.00 0.00 C HETATM 32 CD2 CGU A 3 29.208 -3.815 -6.347 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.623 -3.512 -5.140 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.711 -2.993 -7.086 1.00 0.00 O HETATM 35 OE21 CGU A 3 28.330 -3.197 -5.704 1.00 0.00 O HETATM 36 OE22 CGU A 3 29.148 -4.037 -7.578 1.00 0.00 O HETATM 0 HE22 CGU A 3 29.997 -3.784 -7.998 1.00 0.00 H new HETATM 0 HE12 CGU A 3 32.447 -2.347 -7.110 1.00 0.00 H new HETATM 0 HG CGU A 3 30.249 -4.186 -4.518 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.662 -6.096 -5.678 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.458 -6.001 -6.948 1.00 0.00 H new HETATM 0 HA CGU A 3 29.447 -7.582 -5.552 1.00 0.00 H new HETATM 42 N CGU A 4 30.056 -6.122 -2.703 1.00 0.00 N HETATM 43 CA CGU A 4 30.624 -6.326 -1.374 1.00 0.00 C HETATM 44 C CGU A 4 29.972 -7.522 -0.691 1.00 0.00 C HETATM 45 O CGU A 4 30.546 -8.117 0.221 1.00 0.00 O HETATM 46 CB CGU A 4 30.413 -5.072 -0.521 1.00 0.00 C HETATM 47 CG CGU A 4 31.006 -3.859 -1.240 1.00 0.00 C HETATM 48 CD1 CGU A 4 30.658 -2.590 -0.468 1.00 0.00 C HETATM 49 CD2 CGU A 4 32.515 -4.032 -1.370 1.00 0.00 C HETATM 50 OE11 CGU A 4 31.147 -1.508 -0.867 1.00 0.00 O HETATM 51 OE12 CGU A 4 29.903 -2.695 0.523 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.033 -3.862 -2.499 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.163 -4.333 -0.342 1.00 0.00 O HETATM 0 HE22 CGU A 4 34.057 -4.644 -0.598 1.00 0.00 H new HETATM 0 HE12 CGU A 4 29.764 -1.811 0.924 1.00 0.00 H new HETATM 0 HG CGU A 4 30.585 -3.775 -2.242 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.349 -4.917 -0.341 1.00 0.00 H new HETATM 0 HB2 CGU A 4 30.886 -5.198 0.453 1.00 0.00 H new HETATM 0 HA CGU A 4 31.691 -6.520 -1.480 1.00 0.00 H new ATOM 59 N TYR A 5 28.770 -7.872 -1.138 1.00 0.00 N ATOM 60 CA TYR A 5 28.048 -9.000 -0.561 1.00 0.00 C ATOM 61 C TYR A 5 28.844 -10.290 -0.735 1.00 0.00 C ATOM 62 O TYR A 5 28.993 -11.070 0.204 1.00 0.00 O ATOM 63 CB TYR A 5 26.682 -9.145 -1.233 1.00 0.00 C ATOM 64 CG TYR A 5 25.982 -10.368 -0.692 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.313 -10.306 0.537 1.00 0.00 C ATOM 66 CD2 TYR A 5 26.002 -11.565 -1.420 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.664 -11.442 1.037 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.352 -12.699 -0.919 1.00 0.00 C ATOM 69 CZ TYR A 5 24.683 -12.639 0.310 1.00 0.00 C ATOM 70 OH TYR A 5 24.043 -13.757 0.803 1.00 0.00 O ATOM 0 H TYR A 5 28.278 -7.394 -1.893 1.00 0.00 H new ATOM 0 HA TYR A 5 27.909 -8.813 0.504 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.078 -8.256 -1.049 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.803 -9.230 -2.313 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.298 -9.383 1.098 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.519 -11.613 -2.367 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.148 -11.395 1.985 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.366 -13.621 -1.481 1.00 0.00 H new ATOM 0 HH TYR A 5 24.153 -14.501 0.174 1.00 0.00 H new ATOM 80 N SER A 6 29.353 -10.504 -1.942 1.00 0.00 N ATOM 81 CA SER A 6 30.132 -11.704 -2.231 1.00 0.00 C ATOM 82 C SER A 6 31.355 -11.780 -1.320 1.00 0.00 C ATOM 83 O SER A 6 31.690 -12.845 -0.805 1.00 0.00 O ATOM 84 CB SER A 6 30.581 -11.698 -3.692 1.00 0.00 C ATOM 85 OG SER A 6 29.438 -11.601 -4.533 1.00 0.00 O ATOM 0 H SER A 6 29.242 -9.868 -2.732 1.00 0.00 H new ATOM 0 HA SER A 6 29.502 -12.575 -2.050 1.00 0.00 H new ATOM 0 HB2 SER A 6 31.254 -10.860 -3.875 1.00 0.00 H new ATOM 0 HB3 SER A 6 31.137 -12.608 -3.918 1.00 0.00 H new ATOM 0 HG SER A 6 29.722 -11.595 -5.471 1.00 0.00 H new HETATM 91 N CGU A 7 32.015 -10.642 -1.132 1.00 0.00 N HETATM 92 CA CGU A 7 33.200 -10.592 -0.281 1.00 0.00 C HETATM 93 C CGU A 7 32.806 -10.663 1.191 1.00 0.00 C HETATM 94 O CGU A 7 33.572 -11.142 2.025 1.00 0.00 O HETATM 95 CB CGU A 7 33.975 -9.299 -0.543 1.00 0.00 C HETATM 96 CG CGU A 7 34.107 -9.078 -2.051 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.876 -7.787 -2.309 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.809 -10.276 -2.680 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.368 -6.944 -3.082 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.980 -7.636 -1.737 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.134 -11.034 -3.414 1.00 0.00 O HETATM 102 OE22 CGU A 7 36.024 -10.440 -2.434 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.290 -11.347 -2.691 1.00 0.00 H new HETATM 0 HE12 CGU A 7 36.460 -8.490 -1.722 1.00 0.00 H new HETATM 0 HG CGU A 7 33.120 -8.984 -2.505 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.460 -8.455 -0.085 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.963 -9.356 -0.085 1.00 0.00 H new HETATM 0 HA CGU A 7 33.832 -11.448 -0.517 1.00 0.00 H new ATOM 108 N ALA A 8 31.606 -10.180 1.501 1.00 0.00 N ATOM 109 CA ALA A 8 31.123 -10.192 2.878 1.00 0.00 C ATOM 110 C ALA A 8 30.982 -11.626 3.383 1.00 0.00 C ATOM 111 O ALA A 8 31.324 -11.925 4.526 1.00 0.00 O ATOM 112 CB ALA A 8 29.769 -9.485 2.961 1.00 0.00 C ATOM 0 H ALA A 8 30.956 -9.779 0.825 1.00 0.00 H new ATOM 0 HA ALA A 8 31.846 -9.668 3.503 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.414 -9.498 3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.876 -8.453 2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 8 29.050 -10.000 2.324 1.00 0.00 H new ATOM 118 N ILE A 9 30.478 -12.504 2.523 1.00 0.00 N ATOM 119 CA ILE A 9 30.297 -13.904 2.895 1.00 0.00 C ATOM 120 C ILE A 9 31.616 -14.661 2.790 1.00 0.00 C ATOM 121 O ILE A 9 31.704 -15.820 3.195 1.00 0.00 O ATOM 122 CB ILE A 9 29.259 -14.556 1.980 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.691 -14.392 0.521 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.902 -13.881 2.188 1.00 0.00 C ATOM 125 CD1 ILE A 9 28.744 -15.183 -0.384 1.00 0.00 C ATOM 0 H ILE A 9 30.190 -12.275 1.572 1.00 0.00 H new ATOM 0 HA ILE A 9 29.949 -13.945 3.927 1.00 0.00 H new ATOM 0 HB ILE A 9 29.179 -15.617 2.219 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.680 -13.338 0.244 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.714 -14.745 0.392 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.161 -14.345 1.536 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.594 -13.996 3.227 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.983 -12.821 1.949 1.00 0.00 H new ATOM 0 HD11 ILE A 9 29.052 -15.066 -1.423 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.777 -16.238 -0.112 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.727 -14.809 -0.262 1.00 0.00 H new HETATM 137 N NH2 A 10 32.656 -14.070 2.268 1.00 0.00 N TER 140 NH2 A 10