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+ -135:sc= 0.0263 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 180:sc= -0.739 USER MOD Single : A 3 CGUOE22 : rot 165:sc= 0 USER MOD Single : A 4 CGUOE12 : rot -92:sc= 0.619 USER MOD Single : A 4 CGUOE22 : rot -32:sc= 0.158 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=-0.00038 USER MOD Single : A 7 CGUOE22 : rot 180:sc= -0.22 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.486 -0.156 -5.803 1.00 0.00 N ATOM 2 CA GLY A 1 27.339 -0.801 -4.765 1.00 0.00 C ATOM 3 C GLY A 1 26.791 -2.186 -4.443 1.00 0.00 C ATOM 4 O GLY A 1 26.314 -2.896 -5.329 1.00 0.00 O ATOM 0 H1 GLY A 1 27.091 0.283 -6.526 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.879 -0.873 -6.249 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.892 0.573 -5.360 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.366 -0.879 -5.121 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.359 -0.188 -3.864 1.00 0.00 H new ATOM 10 N GLU A 2 26.862 -2.565 -3.171 1.00 0.00 N ATOM 11 CA GLU A 2 26.372 -3.871 -2.746 1.00 0.00 C ATOM 12 C GLU A 2 27.017 -4.980 -3.570 1.00 0.00 C ATOM 13 O GLU A 2 26.460 -6.067 -3.709 1.00 0.00 O ATOM 14 CB GLU A 2 24.852 -3.936 -2.903 1.00 0.00 C ATOM 15 CG GLU A 2 24.198 -2.906 -1.979 1.00 0.00 C ATOM 16 CD GLU A 2 24.467 -3.269 -0.523 1.00 0.00 C ATOM 17 OE1 GLU A 2 24.190 -4.431 -0.146 1.00 0.00 O ATOM 18 OE2 GLU A 2 24.950 -2.389 0.225 1.00 0.00 O ATOM 0 H GLU A 2 27.251 -1.992 -2.422 1.00 0.00 H new ATOM 0 HA GLU A 2 26.635 -4.012 -1.698 1.00 0.00 H new ATOM 0 HB2 GLU A 2 24.574 -3.739 -3.938 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.493 -4.937 -2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.590 -1.912 -2.193 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.124 -2.871 -2.162 1.00 0.00 H new HETATM 25 N CGU A 3 28.195 -4.695 -4.117 1.00 0.00 N HETATM 26 CA CGU A 3 28.908 -5.676 -4.927 1.00 0.00 C HETATM 27 C CGU A 3 29.822 -6.531 -4.054 1.00 0.00 C HETATM 28 O CGU A 3 30.173 -7.652 -4.419 1.00 0.00 O HETATM 29 CB CGU A 3 29.739 -4.965 -5.998 1.00 0.00 C HETATM 30 CG CGU A 3 30.749 -4.034 -5.323 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.928 -4.850 -4.806 1.00 0.00 C HETATM 32 CD2 CGU A 3 31.206 -2.974 -6.321 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.575 -4.398 -3.835 1.00 0.00 O HETATM 34 OE12 CGU A 3 32.190 -5.932 -5.380 1.00 0.00 O HETATM 35 OE21 CGU A 3 31.351 -1.801 -5.907 1.00 0.00 O HETATM 36 OE22 CGU A 3 31.413 -3.330 -7.503 1.00 0.00 O HETATM 0 HE22 CGU A 3 31.462 -2.539 -8.079 1.00 0.00 H new HETATM 0 HE12 CGU A 3 32.966 -6.350 -4.952 1.00 0.00 H new HETATM 0 HG CGU A 3 30.285 -3.530 -4.475 1.00 0.00 H new HETATM 0 HB3 CGU A 3 30.259 -5.697 -6.616 1.00 0.00 H new HETATM 0 HB2 CGU A 3 29.088 -4.394 -6.660 1.00 0.00 H new HETATM 0 HA CGU A 3 28.175 -6.324 -5.407 1.00 0.00 H new HETATM 42 N CGU A 4 30.202 -5.992 -2.900 1.00 0.00 N HETATM 43 CA CGU A 4 31.074 -6.715 -1.982 1.00 0.00 C HETATM 44 C CGU A 4 30.283 -7.764 -1.206 1.00 0.00 C HETATM 45 O CGU A 4 30.725 -8.240 -0.161 1.00 0.00 O HETATM 46 CB CGU A 4 31.726 -5.739 -1.002 1.00 0.00 C HETATM 47 CG CGU A 4 30.640 -4.980 -0.236 1.00 0.00 C HETATM 48 CD1 CGU A 4 30.069 -5.878 0.855 1.00 0.00 C HETATM 49 CD2 CGU A 4 31.234 -3.704 0.353 1.00 0.00 C HETATM 50 OE11 CGU A 4 28.840 -6.114 0.837 1.00 0.00 O HETATM 51 OE12 CGU A 4 30.857 -6.334 1.715 1.00 0.00 O HETATM 52 OE21 CGU A 4 30.669 -2.618 0.089 1.00 0.00 O HETATM 53 OE22 CGU A 4 32.254 -3.807 1.071 1.00 0.00 O HETATM 0 HE22 CGU A 4 32.229 -4.659 1.555 1.00 0.00 H new HETATM 0 HE12 CGU A 4 31.192 -7.207 1.422 1.00 0.00 H new HETATM 0 HG CGU A 4 29.829 -4.701 -0.909 1.00 0.00 H new HETATM 0 HB3 CGU A 4 32.366 -6.280 -0.305 1.00 0.00 H new HETATM 0 HB2 CGU A 4 32.363 -5.038 -1.541 1.00 0.00 H new HETATM 0 HA CGU A 4 31.847 -7.216 -2.565 1.00 0.00 H new ATOM 59 N TYR A 5 29.112 -8.118 -1.726 1.00 0.00 N ATOM 60 CA TYR A 5 28.266 -9.110 -1.071 1.00 0.00 C ATOM 61 C TYR A 5 28.999 -10.442 -0.952 1.00 0.00 C ATOM 62 O TYR A 5 28.988 -11.074 0.104 1.00 0.00 O ATOM 63 CB TYR A 5 26.977 -9.305 -1.870 1.00 0.00 C ATOM 64 CG TYR A 5 26.150 -10.397 -1.233 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.381 -10.120 -0.096 1.00 0.00 C ATOM 66 CD2 TYR A 5 26.153 -11.686 -1.780 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.613 -11.132 0.493 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.386 -12.698 -1.190 1.00 0.00 C ATOM 69 CZ TYR A 5 24.617 -12.421 -0.054 1.00 0.00 C ATOM 70 OH TYR A 5 23.862 -13.420 0.528 1.00 0.00 O ATOM 0 H TYR A 5 28.730 -7.737 -2.591 1.00 0.00 H new ATOM 0 HA TYR A 5 28.023 -8.751 -0.071 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.410 -8.375 -1.899 1.00 0.00 H new ATOM 0 HB3 TYR A 5 27.212 -9.567 -2.902 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.380 -9.126 0.327 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.747 -11.900 -2.657 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.018 -10.918 1.369 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.388 -13.692 -1.612 1.00 0.00 H new ATOM 0 HH TYR A 5 23.977 -14.253 0.024 1.00 0.00 H new ATOM 80 N SER A 6 29.636 -10.864 -2.041 1.00 0.00 N ATOM 81 CA SER A 6 30.368 -12.123 -2.047 1.00 0.00 C ATOM 82 C SER A 6 31.492 -12.094 -1.015 1.00 0.00 C ATOM 83 O SER A 6 31.718 -13.072 -0.302 1.00 0.00 O ATOM 84 CB SER A 6 30.953 -12.379 -3.436 1.00 0.00 C ATOM 85 OG SER A 6 29.894 -12.603 -4.356 1.00 0.00 O ATOM 0 H SER A 6 29.659 -10.355 -2.925 1.00 0.00 H new ATOM 0 HA SER A 6 29.677 -12.926 -1.791 1.00 0.00 H new ATOM 0 HB2 SER A 6 31.552 -11.526 -3.754 1.00 0.00 H new ATOM 0 HB3 SER A 6 31.617 -13.243 -3.410 1.00 0.00 H new ATOM 0 HG SER A 6 30.265 -12.766 -5.248 1.00 0.00 H new HETATM 91 N CGU A 7 32.192 -10.966 -0.943 1.00 0.00 N HETATM 92 CA CGU A 7 33.289 -10.820 0.007 1.00 0.00 C HETATM 93 C CGU A 7 32.753 -10.717 1.432 1.00 0.00 C HETATM 94 O CGU A 7 33.461 -11.009 2.394 1.00 0.00 O HETATM 95 CB CGU A 7 34.105 -9.570 -0.325 1.00 0.00 C HETATM 96 CG CGU A 7 34.365 -9.516 -1.832 1.00 0.00 C HETATM 97 CD1 CGU A 7 35.190 -8.277 -2.161 1.00 0.00 C HETATM 98 CD2 CGU A 7 35.080 -10.790 -2.271 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.934 -7.668 -3.225 1.00 0.00 O HETATM 100 OE12 CGU A 7 36.080 -7.931 -1.351 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.863 -11.218 -3.427 1.00 0.00 O HETATM 102 OE22 CGU A 7 35.848 -11.344 -1.452 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.237 -12.146 -1.859 1.00 0.00 H new HETATM 0 HE12 CGU A 7 36.681 -7.287 -1.781 1.00 0.00 H new HETATM 0 HG CGU A 7 33.421 -9.451 -2.373 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.568 -8.677 -0.006 1.00 0.00 H new HETATM 0 HB2 CGU A 7 35.050 -9.585 0.218 1.00 0.00 H new HETATM 0 HA CGU A 7 33.928 -11.700 -0.066 1.00 0.00 H new ATOM 108 N ALA A 8 31.496 -10.297 1.558 1.00 0.00 N ATOM 109 CA ALA A 8 30.877 -10.158 2.870 1.00 0.00 C ATOM 110 C ALA A 8 30.779 -11.512 3.564 1.00 0.00 C ATOM 111 O ALA A 8 30.991 -11.617 4.773 1.00 0.00 O ATOM 112 CB ALA A 8 29.478 -9.554 2.726 1.00 0.00 C ATOM 0 H ALA A 8 30.892 -10.049 0.774 1.00 0.00 H new ATOM 0 HA ALA A 8 31.498 -9.497 3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.022 -9.453 3.711 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.552 -8.572 2.258 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.862 -10.206 2.106 1.00 0.00 H new ATOM 118 N ILE A 9 30.458 -12.545 2.793 1.00 0.00 N ATOM 119 CA ILE A 9 30.335 -13.889 3.344 1.00 0.00 C ATOM 120 C ILE A 9 31.535 -14.743 2.950 1.00 0.00 C ATOM 121 O ILE A 9 31.759 -15.809 3.524 1.00 0.00 O ATOM 122 CB ILE A 9 29.050 -14.544 2.836 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.026 -14.502 1.307 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.840 -13.787 3.386 1.00 0.00 C ATOM 125 CD1 ILE A 9 27.838 -15.318 0.792 1.00 0.00 C ATOM 0 H ILE A 9 30.279 -12.478 1.791 1.00 0.00 H new ATOM 0 HA ILE A 9 30.300 -13.814 4.431 1.00 0.00 H new ATOM 0 HB ILE A 9 29.013 -15.580 3.171 1.00 0.00 H new ATOM 0 HG12 ILE A 9 28.949 -13.471 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 9 29.957 -14.903 0.907 1.00 0.00 H new ATOM 0 HG21 ILE A 9 26.924 -14.253 3.024 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.857 -13.817 4.475 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.876 -12.750 3.051 1.00 0.00 H new ATOM 0 HD11 ILE A 9 27.821 -15.288 -0.297 1.00 0.00 H new ATOM 0 HD12 ILE A 9 27.935 -16.351 1.125 1.00 0.00 H new ATOM 0 HD13 ILE A 9 26.911 -14.897 1.181 1.00 0.00 H new HETATM 137 N NH2 A 10 32.327 -14.335 1.997 1.00 0.00 N TER 140 NH2 A 10