USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 3 SER OG : rot 180: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 ----------------------------------------------------------------- ATOM 8 N GLY A 2 0.874 -0.203 4.819 1.00 0.00 N ATOM 9 CA GLY A 2 1.788 -0.159 3.691 1.00 0.00 C ATOM 10 C GLY A 2 2.181 -1.570 3.247 1.00 0.00 C ATOM 11 O GLY A 2 3.356 -1.847 3.013 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.321 0.370 2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.682 0.402 3.964 1.00 0.00 H new ATOM 15 N SER A 3 1.174 -2.425 3.144 1.00 0.00 N ATOM 16 CA SER A 3 1.399 -3.800 2.733 1.00 0.00 C ATOM 17 C SER A 3 1.932 -3.837 1.300 1.00 0.00 C ATOM 18 O SER A 3 2.907 -4.530 1.014 1.00 0.00 O ATOM 19 CB SER A 3 0.115 -4.624 2.843 1.00 0.00 C ATOM 20 OG SER A 3 0.380 -5.981 3.192 1.00 0.00 O ATOM 0 H SER A 3 0.200 -2.192 3.338 1.00 0.00 H new ATOM 0 HA SER A 3 2.140 -4.240 3.401 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.539 -4.178 3.592 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.419 -4.591 1.893 1.00 0.00 H new ATOM 0 HG SER A 3 -0.465 -6.474 3.254 1.00 0.00 H new ATOM 26 N LEU A 4 1.268 -3.083 0.435 1.00 0.00 N ATOM 27 CA LEU A 4 1.662 -3.021 -0.961 1.00 0.00 C ATOM 28 C LEU A 4 2.989 -2.267 -1.079 1.00 0.00 C ATOM 29 O LEU A 4 3.965 -2.797 -1.608 1.00 0.00 O ATOM 30 CB LEU A 4 0.539 -2.424 -1.811 1.00 0.00 C ATOM 31 CG LEU A 4 -0.715 -3.288 -1.966 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.977 -2.423 -1.992 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.611 -4.188 -3.200 1.00 0.00 C ATOM 0 H LEU A 4 0.459 -2.510 0.675 1.00 0.00 H new ATOM 0 HA LEU A 4 1.828 -4.024 -1.354 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.247 -1.469 -1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.935 -2.212 -2.804 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.790 -3.941 -1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.853 -3.061 -2.103 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.053 -1.862 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.925 -1.729 -2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.514 -4.792 -3.287 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.499 -3.571 -4.092 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.255 -4.843 -3.101 1.00 0.00 H new ATOM 45 N TYR A 5 2.982 -1.040 -0.577 1.00 0.00 N ATOM 46 CA TYR A 5 4.172 -0.207 -0.619 1.00 0.00 C ATOM 47 C TYR A 5 4.230 0.727 0.591 1.00 0.00 C ATOM 48 O TYR A 5 5.125 0.612 1.427 1.00 0.00 O ATOM 49 CB TYR A 5 4.054 0.633 -1.892 1.00 0.00 C ATOM 50 CG TYR A 5 2.857 0.265 -2.772 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.573 0.408 -2.286 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.062 -0.211 -4.051 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.448 0.061 -3.114 1.00 0.00 C ATOM 54 CE2 TYR A 5 1.936 -0.557 -4.880 1.00 0.00 C ATOM 55 CZ TYR A 5 0.684 -0.404 -4.370 1.00 0.00 C ATOM 56 OH TYR A 5 -0.379 -0.732 -5.152 1.00 0.00 O ATOM 0 H TYR A 5 2.171 -0.603 -0.139 1.00 0.00 H new ATOM 0 HA TYR A 5 5.072 -0.822 -0.606 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.979 1.685 -1.615 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.968 0.521 -2.475 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.413 0.780 -1.285 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.067 -0.324 -4.430 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.562 0.168 -2.746 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.082 -0.929 -5.883 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.059 -1.048 -6.023 1.00 0.00 H new ATOM 66 N SER A 6 3.264 1.633 0.646 1.00 0.00 N ATOM 67 CA SER A 6 3.195 2.586 1.740 1.00 0.00 C ATOM 68 C SER A 6 1.738 2.795 2.160 1.00 0.00 C ATOM 69 O SER A 6 1.445 2.944 3.345 1.00 0.00 O ATOM 70 CB SER A 6 3.830 3.921 1.348 1.00 0.00 C ATOM 71 OG SER A 6 4.684 4.427 2.371 1.00 0.00 O ATOM 0 H SER A 6 2.523 1.727 -0.049 1.00 0.00 H new ATOM 0 HA SER A 6 3.756 2.181 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.401 3.794 0.428 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.045 4.648 1.138 1.00 0.00 H new ATOM 0 HG SER A 6 5.071 5.279 2.082 1.00 0.00 H new ATOM 77 N PHE A 7 0.863 2.799 1.165 1.00 0.00 N ATOM 78 CA PHE A 7 -0.555 2.988 1.417 1.00 0.00 C ATOM 79 C PHE A 7 -1.156 1.763 2.110 1.00 0.00 C ATOM 80 O PHE A 7 -1.898 1.897 3.082 1.00 0.00 O ATOM 81 CB PHE A 7 -1.230 3.171 0.055 1.00 0.00 C ATOM 82 CG PHE A 7 -0.312 3.754 -1.021 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.386 4.895 -0.775 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.193 3.129 -2.223 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.238 5.435 -1.774 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.659 3.669 -3.222 1.00 0.00 C ATOM 87 CZ PHE A 7 1.357 4.810 -2.976 1.00 0.00 C ATOM 0 H PHE A 7 1.109 2.674 0.183 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.707 3.851 2.066 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.605 2.206 -0.286 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.094 3.825 0.174 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.292 5.390 0.180 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.746 2.222 -2.417 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.791 6.342 -1.580 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.753 3.174 -4.177 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.006 5.220 -3.736 1.00 0.00 H new ATOM 97 N GLY A 8 -0.814 0.597 1.583 1.00 0.00 N ATOM 98 CA GLY A 8 -1.310 -0.650 2.138 1.00 0.00 C ATOM 99 C GLY A 8 -2.766 -0.891 1.732 1.00 0.00 C ATOM 100 O GLY A 8 -3.613 -1.168 2.579 1.00 0.00 O ATOM 0 H GLY A 8 -0.199 0.490 0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.691 -1.478 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.231 -0.625 3.225 1.00 0.00 H new ATOM 104 N LEU A 9 -3.011 -0.775 0.435 1.00 0.00 N ATOM 105 CA LEU A 9 -4.350 -0.977 -0.095 1.00 0.00 C ATOM 106 C LEU A 9 -4.688 -2.469 -0.061 1.00 0.00 C ATOM 107 O LEU A 9 -4.562 -3.160 -1.070 1.00 0.00 O ATOM 108 CB LEU A 9 -4.476 -0.349 -1.484 1.00 0.00 C ATOM 109 CG LEU A 9 -4.391 1.178 -1.541 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.670 1.794 -0.168 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.045 1.631 -2.109 1.00 0.00 C ATOM 0 H LEU A 9 -2.306 -0.544 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.087 -0.469 0.527 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.692 -0.761 -2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.429 -0.656 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.165 1.538 -2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.603 2.880 -0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.670 1.512 0.161 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.935 1.430 0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.011 2.720 -2.139 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.239 1.260 -1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.925 1.237 -3.118 1.00 0.00 H new