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+ -169:sc= -0.61 (180deg=-1.04) USER MOD Single : A 5 SER OG : rot -96:sc= 0.551 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 3.875 -7.767 1.092 1.00 0.00 N ATOM 8 CA LEU A 1 4.735 -8.038 -0.056 1.00 0.00 C ATOM 9 C LEU A 1 5.012 -6.755 -0.835 1.00 0.00 C ATOM 10 O LEU A 1 5.749 -6.761 -1.821 1.00 0.00 O ATOM 11 CB LEU A 1 4.061 -9.073 -0.959 1.00 0.00 C ATOM 12 CG LEU A 1 3.983 -10.420 -0.220 1.00 0.00 C ATOM 13 CD1 LEU A 1 3.101 -11.392 -1.014 1.00 0.00 C ATOM 14 CD2 LEU A 1 5.397 -11.020 -0.041 1.00 0.00 C ATOM 0 H1 LEU A 1 3.848 -8.603 1.711 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.250 -6.955 1.623 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.913 -7.550 0.762 1.00 0.00 H new ATOM 0 HA LEU A 1 5.688 -8.431 0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.061 -8.737 -1.233 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.624 -9.186 -1.885 1.00 0.00 H new ATOM 0 HG LEU A 1 3.547 -10.257 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.047 -12.346 -0.489 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.099 -10.975 -1.114 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.530 -11.547 -2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.324 -11.973 0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.852 -11.178 -1.019 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.013 -10.333 0.539 1.00 0.00 H new ATOM 26 N GLY A 2 4.419 -5.657 -0.379 1.00 0.00 N ATOM 27 CA GLY A 2 4.615 -4.366 -1.031 1.00 0.00 C ATOM 28 C GLY A 2 3.555 -3.367 -0.588 1.00 0.00 C ATOM 29 O GLY A 2 3.759 -2.155 -0.656 1.00 0.00 O ATOM 0 H GLY A 2 3.803 -5.634 0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.606 -3.980 -0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.573 -4.491 -2.113 1.00 0.00 H new ATOM 33 N LEU A 3 2.426 -3.889 -0.131 1.00 0.00 N ATOM 34 CA LEU A 3 1.330 -3.042 0.326 1.00 0.00 C ATOM 35 C LEU A 3 1.680 -2.388 1.659 1.00 0.00 C ATOM 36 O LEU A 3 1.084 -1.381 2.042 1.00 0.00 O ATOM 37 CB LEU A 3 0.061 -3.880 0.490 1.00 0.00 C ATOM 38 CG LEU A 3 -0.325 -4.529 -0.848 1.00 0.00 C ATOM 39 CD1 LEU A 3 -1.563 -5.403 -0.635 1.00 0.00 C ATOM 40 CD2 LEU A 3 -0.627 -3.442 -1.899 1.00 0.00 C ATOM 0 H LEU A 3 2.244 -4.890 -0.066 1.00 0.00 H new ATOM 0 HA LEU A 3 1.162 -2.263 -0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.221 -4.651 1.243 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.755 -3.251 0.846 1.00 0.00 H new ATOM 0 HG LEU A 3 0.503 -5.140 -1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.846 -5.869 -1.579 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.340 -6.177 0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.386 -4.786 -0.274 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.899 -3.914 -2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.453 -2.820 -1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.257 -2.822 -2.045 1.00 0.00 H new ATOM 52 N LEU A 4 2.649 -2.965 2.360 1.00 0.00 N ATOM 53 CA LEU A 4 3.068 -2.427 3.649 1.00 0.00 C ATOM 54 C LEU A 4 3.597 -1.007 3.483 1.00 0.00 C ATOM 55 O LEU A 4 3.327 -0.135 4.307 1.00 0.00 O ATOM 56 CB LEU A 4 4.153 -3.319 4.262 1.00 0.00 C ATOM 57 CG LEU A 4 4.295 -3.027 5.767 1.00 0.00 C ATOM 58 CD1 LEU A 4 3.158 -3.696 6.564 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.644 -3.560 6.267 1.00 0.00 C ATOM 0 H LEU A 4 3.156 -3.798 2.061 1.00 0.00 H new ATOM 0 HA LEU A 4 2.205 -2.405 4.315 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.900 -4.368 4.110 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.104 -3.145 3.759 1.00 0.00 H new ATOM 0 HG LEU A 4 4.240 -1.949 5.916 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.279 -3.476 7.625 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.198 -3.311 6.221 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.192 -4.775 6.411 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.745 -3.353 7.332 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.695 -4.636 6.100 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.452 -3.070 5.724 1.00 0.00 H new ATOM 71 N SER A 5 4.350 -0.786 2.412 1.00 0.00 N ATOM 72 CA SER A 5 4.915 0.531 2.150 1.00 0.00 C ATOM 73 C SER A 5 3.810 1.584 2.106 1.00 0.00 C ATOM 74 O SER A 5 4.018 2.727 2.512 1.00 0.00 O ATOM 75 CB SER A 5 5.664 0.517 0.818 1.00 0.00 C ATOM 76 OG SER A 5 4.750 0.223 -0.230 1.00 0.00 O ATOM 0 H SER A 5 4.582 -1.495 1.717 1.00 0.00 H new ATOM 0 HA SER A 5 5.608 0.780 2.954 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.137 1.483 0.643 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.459 -0.228 0.842 1.00 0.00 H new ATOM 0 HG SER A 5 4.781 -0.736 -0.431 1.00 0.00 H new ATOM 82 N TYR A 6 2.636 1.190 1.615 1.00 0.00 N ATOM 83 CA TYR A 6 1.505 2.109 1.526 1.00 0.00 C ATOM 84 C TYR A 6 0.727 2.134 2.838 1.00 0.00 C ATOM 85 O TYR A 6 -0.267 2.847 2.969 1.00 0.00 O ATOM 86 CB TYR A 6 0.573 1.682 0.391 1.00 0.00 C ATOM 87 CG TYR A 6 1.307 1.761 -0.925 1.00 0.00 C ATOM 88 CD1 TYR A 6 2.110 0.694 -1.352 1.00 0.00 C ATOM 89 CD2 TYR A 6 1.183 2.905 -1.721 1.00 0.00 C ATOM 90 CE1 TYR A 6 2.790 0.777 -2.574 1.00 0.00 C ATOM 91 CE2 TYR A 6 1.859 2.984 -2.942 1.00 0.00 C ATOM 92 CZ TYR A 6 2.663 1.922 -3.368 1.00 0.00 C ATOM 93 OH TYR A 6 3.337 2.009 -4.569 1.00 0.00 O ATOM 0 H TYR A 6 2.445 0.247 1.275 1.00 0.00 H new ATOM 0 HA TYR A 6 1.891 3.108 1.326 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.219 0.665 0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.306 2.326 0.368 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.204 -0.191 -0.740 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.565 3.727 -1.392 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.412 -0.042 -2.903 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.760 3.866 -3.557 1.00 0.00 H new ATOM 0 HH TYR A 6 3.138 2.869 -4.994 1.00 0.00 H new ATOM 103 N GLY A 7 1.196 1.350 3.811 1.00 0.00 N ATOM 104 CA GLY A 7 0.554 1.276 5.125 1.00 0.00 C ATOM 105 C GLY A 7 1.605 1.323 6.229 1.00 0.00 C ATOM 106 O GLY A 7 1.323 1.002 7.384 1.00 0.00 O ATOM 0 H GLY A 7 2.020 0.756 3.713 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.145 2.104 5.243 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.025 0.356 5.203 1.00 0.00 H new ATOM 110 N ALA A 8 2.817 1.721 5.861 1.00 0.00 N ATOM 111 CA ALA A 8 3.913 1.805 6.819 1.00 0.00 C ATOM 112 C ALA A 8 3.581 2.795 7.930 1.00 0.00 C ATOM 113 O ALA A 8 4.101 2.692 9.042 1.00 0.00 O ATOM 114 CB ALA A 8 5.193 2.240 6.102 1.00 0.00 C ATOM 0 H ALA A 8 3.065 1.990 4.909 1.00 0.00 H new ATOM 0 HA ALA A 8 4.062 0.822 7.265 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.010 2.302 6.821 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.443 1.512 5.330 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.039 3.217 5.643 1.00 0.00 H new ATOM 120 N GLY A 9 2.700 3.747 7.624 1.00 0.00 N ATOM 121 CA GLY A 9 2.282 4.752 8.604 1.00 0.00 C ATOM 122 C GLY A 9 0.916 4.396 9.175 1.00 0.00 C ATOM 123 O GLY A 9 0.783 4.110 10.365 1.00 0.00 O ATOM 0 H GLY A 9 2.262 3.844 6.708 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.015 4.813 9.408 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.242 5.734 8.134 1.00 0.00 H new