USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 hydrogens (0 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 Single : A 1 LEU N :NH3+ -155:sc= -0.0995 (180deg=-0.74) USER MOD Single : A 5 SER OG : rot -28:sc= 0.986 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 5.905 -4.710 -3.845 1.00 0.00 N ATOM 8 CA LEU A 1 6.709 -4.786 -2.633 1.00 0.00 C ATOM 9 C LEU A 1 6.609 -3.478 -1.854 1.00 0.00 C ATOM 10 O LEU A 1 6.463 -3.479 -0.632 1.00 0.00 O ATOM 11 CB LEU A 1 8.171 -5.048 -2.999 1.00 0.00 C ATOM 12 CG LEU A 1 8.324 -6.458 -3.585 1.00 0.00 C ATOM 13 CD1 LEU A 1 9.728 -6.598 -4.183 1.00 0.00 C ATOM 14 CD2 LEU A 1 8.115 -7.528 -2.492 1.00 0.00 C ATOM 0 H1 LEU A 1 5.628 -5.669 -4.139 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.052 -4.145 -3.661 1.00 0.00 H new ATOM 0 H3 LEU A 1 6.460 -4.262 -4.602 1.00 0.00 H new ATOM 0 HA LEU A 1 6.336 -5.601 -2.014 1.00 0.00 H new ATOM 0 HB2 LEU A 1 8.511 -4.307 -3.722 1.00 0.00 H new ATOM 0 HB3 LEU A 1 8.800 -4.943 -2.115 1.00 0.00 H new ATOM 0 HG LEU A 1 7.571 -6.607 -4.359 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.847 -7.597 -4.602 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.864 -5.856 -4.970 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.473 -6.441 -3.403 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.228 -8.521 -2.928 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.855 -7.392 -1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.114 -7.428 -2.072 1.00 0.00 H new ATOM 26 N GLY A 2 6.679 -2.366 -2.579 1.00 0.00 N ATOM 27 CA GLY A 2 6.586 -1.049 -1.964 1.00 0.00 C ATOM 28 C GLY A 2 5.167 -0.773 -1.503 1.00 0.00 C ATOM 29 O GLY A 2 4.945 -0.105 -0.493 1.00 0.00 O ATOM 0 H GLY A 2 6.800 -2.352 -3.592 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.268 -0.989 -1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.897 -0.286 -2.677 1.00 0.00 H new ATOM 33 N LEU A 3 4.208 -1.282 -2.264 1.00 0.00 N ATOM 34 CA LEU A 3 2.807 -1.077 -1.947 1.00 0.00 C ATOM 35 C LEU A 3 2.459 -1.736 -0.612 1.00 0.00 C ATOM 36 O LEU A 3 1.644 -1.223 0.153 1.00 0.00 O ATOM 37 CB LEU A 3 1.923 -1.643 -3.059 1.00 0.00 C ATOM 38 CG LEU A 3 2.176 -0.877 -4.367 1.00 0.00 C ATOM 39 CD1 LEU A 3 1.369 -1.530 -5.495 1.00 0.00 C ATOM 40 CD2 LEU A 3 1.760 0.604 -4.216 1.00 0.00 C ATOM 0 H LEU A 3 4.377 -1.838 -3.102 1.00 0.00 H new ATOM 0 HA LEU A 3 2.625 -0.005 -1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.135 -2.703 -3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.873 -1.563 -2.777 1.00 0.00 H new ATOM 0 HG LEU A 3 3.240 -0.914 -4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.544 -0.991 -6.426 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.681 -2.568 -5.612 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.307 -1.496 -5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.946 1.131 -5.152 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.699 0.661 -3.972 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.341 1.066 -3.418 1.00 0.00 H new ATOM 52 N LEU A 4 3.075 -2.880 -0.343 1.00 0.00 N ATOM 53 CA LEU A 4 2.816 -3.595 0.903 1.00 0.00 C ATOM 54 C LEU A 4 3.235 -2.721 2.093 1.00 0.00 C ATOM 55 O LEU A 4 2.535 -2.644 3.102 1.00 0.00 O ATOM 56 CB LEU A 4 3.606 -4.920 0.900 1.00 0.00 C ATOM 57 CG LEU A 4 2.940 -5.992 1.794 1.00 0.00 C ATOM 58 CD1 LEU A 4 2.592 -5.416 3.171 1.00 0.00 C ATOM 59 CD2 LEU A 4 1.661 -6.534 1.130 1.00 0.00 C ATOM 0 H LEU A 4 3.750 -3.330 -0.962 1.00 0.00 H new ATOM 0 HA LEU A 4 1.752 -3.816 0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.682 -5.295 -0.121 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.622 -4.737 1.249 1.00 0.00 H new ATOM 0 HG LEU A 4 3.653 -6.807 1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.125 -6.189 3.781 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.502 -5.068 3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.902 -4.581 3.052 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.207 -7.287 1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.957 -5.717 0.976 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.912 -6.983 0.169 1.00 0.00 H new ATOM 71 N SER A 5 4.385 -2.065 1.960 1.00 0.00 N ATOM 72 CA SER A 5 4.896 -1.204 3.025 1.00 0.00 C ATOM 73 C SER A 5 4.195 0.155 3.017 1.00 0.00 C ATOM 74 O SER A 5 4.521 1.035 3.813 1.00 0.00 O ATOM 75 CB SER A 5 6.402 -1.004 2.853 1.00 0.00 C ATOM 76 OG SER A 5 6.645 -0.206 1.701 1.00 0.00 O ATOM 0 H SER A 5 4.978 -2.112 1.131 1.00 0.00 H new ATOM 0 HA SER A 5 4.696 -1.690 3.980 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.819 -0.522 3.737 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.899 -1.969 2.752 1.00 0.00 H new ATOM 0 HG SER A 5 5.916 -0.330 1.058 1.00 0.00 H new ATOM 82 N TYR A 6 3.242 0.318 2.108 1.00 0.00 N ATOM 83 CA TYR A 6 2.504 1.573 1.994 1.00 0.00 C ATOM 84 C TYR A 6 1.789 1.889 3.303 1.00 0.00 C ATOM 85 O TYR A 6 1.847 3.015 3.799 1.00 0.00 O ATOM 86 CB TYR A 6 1.472 1.444 0.876 1.00 0.00 C ATOM 87 CG TYR A 6 0.861 2.787 0.555 1.00 0.00 C ATOM 88 CD1 TYR A 6 -0.118 3.337 1.390 1.00 0.00 C ATOM 89 CD2 TYR A 6 1.265 3.474 -0.597 1.00 0.00 C ATOM 90 CE1 TYR A 6 -0.690 4.574 1.074 1.00 0.00 C ATOM 91 CE2 TYR A 6 0.695 4.708 -0.913 1.00 0.00 C ATOM 92 CZ TYR A 6 -0.285 5.260 -0.078 1.00 0.00 C ATOM 93 OH TYR A 6 -0.850 6.480 -0.391 1.00 0.00 O ATOM 0 H TYR A 6 2.961 -0.400 1.440 1.00 0.00 H new ATOM 0 HA TYR A 6 3.203 2.379 1.770 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.944 1.031 -0.016 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.690 0.746 1.175 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.432 2.807 2.277 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.019 3.048 -1.242 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.444 5.000 1.719 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.009 5.237 -1.801 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.456 6.820 -1.221 1.00 0.00 H new ATOM 103 N GLY A 7 1.114 0.886 3.856 1.00 0.00 N ATOM 104 CA GLY A 7 0.382 1.058 5.108 1.00 0.00 C ATOM 105 C GLY A 7 -0.779 0.072 5.193 1.00 0.00 C ATOM 106 O GLY A 7 -1.937 0.473 5.303 1.00 0.00 O ATOM 0 H GLY A 7 1.058 -0.052 3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.055 0.909 5.952 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.005 2.078 5.178 1.00 0.00 H new ATOM 110 N ALA A 8 -0.462 -1.218 5.136 1.00 0.00 N ATOM 111 CA ALA A 8 -1.491 -2.248 5.206 1.00 0.00 C ATOM 112 C ALA A 8 -2.219 -2.186 6.544 1.00 0.00 C ATOM 113 O ALA A 8 -3.433 -2.372 6.612 1.00 0.00 O ATOM 114 CB ALA A 8 -0.858 -3.631 5.034 1.00 0.00 C ATOM 0 H ALA A 8 0.490 -1.572 5.042 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.209 -2.073 4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.633 -4.395 5.088 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.361 -3.686 4.066 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.128 -3.798 5.826 1.00 0.00 H new ATOM 120 N GLY A 9 -1.465 -1.921 7.611 1.00 0.00 N ATOM 121 CA GLY A 9 -2.047 -1.832 8.948 1.00 0.00 C ATOM 122 C GLY A 9 -1.026 -2.219 10.012 1.00 0.00 C ATOM 123 O GLY A 9 -1.132 -3.279 10.631 1.00 0.00 O ATOM 0 H GLY A 9 -0.458 -1.765 7.576 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.400 -0.817 9.129 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.915 -2.488 9.016 1.00 0.00 H new