USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot 17:sc= -2.6 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 0.149 9.047 -6.734 1.00 0.00 N ATOM 49 CA PRO A 4 1.144 8.299 -5.974 1.00 0.00 C ATOM 50 C PRO A 4 0.639 7.886 -4.591 1.00 0.00 C ATOM 51 O PRO A 4 1.393 7.336 -3.790 1.00 0.00 O ATOM 52 CB PRO A 4 2.319 9.284 -5.839 1.00 0.00 C ATOM 53 CG PRO A 4 1.885 10.553 -6.511 1.00 0.00 C ATOM 54 CD PRO A 4 0.389 10.487 -6.634 1.00 0.00 C ATOM 0 HA PRO A 4 1.407 7.366 -6.472 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.559 9.462 -4.791 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.218 8.884 -6.308 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.187 11.423 -5.928 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.350 10.650 -7.492 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.110 10.924 -5.769 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.029 11.022 -7.513 1.00 0.00 H new ATOM 62 N VAL A 5 -0.643 8.134 -4.318 1.00 0.00 N ATOM 63 CA VAL A 5 -1.229 7.761 -3.036 1.00 0.00 C ATOM 64 C VAL A 5 -1.670 6.313 -3.090 1.00 0.00 C ATOM 65 O VAL A 5 -1.527 5.558 -2.129 1.00 0.00 O ATOM 66 CB VAL A 5 -2.439 8.647 -2.683 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.934 8.339 -1.278 1.00 0.00 C ATOM 68 CG2 VAL A 5 -2.081 10.119 -2.820 1.00 0.00 C ATOM 0 H VAL A 5 -1.289 8.588 -4.964 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.471 7.902 -2.265 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.245 8.427 -3.383 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.789 8.974 -1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.233 7.292 -1.219 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.135 8.529 -0.561 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.948 10.729 -2.567 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.259 10.358 -2.145 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.779 10.326 -3.847 1.00 0.00 H new ATOM 78 N LEU A 6 -2.196 5.944 -4.246 1.00 0.00 N ATOM 79 CA LEU A 6 -2.663 4.597 -4.497 1.00 0.00 C ATOM 80 C LEU A 6 -1.529 3.594 -4.316 1.00 0.00 C ATOM 81 O LEU A 6 -1.680 2.588 -3.622 1.00 0.00 O ATOM 82 CB LEU A 6 -3.212 4.534 -5.918 1.00 0.00 C ATOM 83 CG LEU A 6 -3.583 3.139 -6.420 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.960 2.741 -5.912 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.538 3.094 -7.939 1.00 0.00 C ATOM 0 H LEU A 6 -2.310 6.576 -5.039 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.448 4.340 -3.786 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.096 5.169 -5.975 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.470 4.959 -6.594 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.856 2.425 -6.033 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.209 1.745 -6.278 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.958 2.737 -4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.701 3.456 -6.271 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.805 2.094 -8.281 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.245 3.817 -8.346 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.532 3.338 -8.281 1.00 0.00 H new ATOM 97 N GLY A 7 -0.390 3.882 -4.939 1.00 0.00 N ATOM 98 CA GLY A 7 0.759 3.004 -4.830 1.00 0.00 C ATOM 99 C GLY A 7 1.369 3.027 -3.443 1.00 0.00 C ATOM 100 O GLY A 7 2.019 2.073 -3.029 1.00 0.00 O ATOM 0 H GLY A 7 -0.243 4.709 -5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.460 1.985 -5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.511 3.301 -5.561 1.00 0.00 H new ATOM 104 N LEU A 8 1.145 4.121 -2.723 1.00 0.00 N ATOM 105 CA LEU A 8 1.654 4.286 -1.372 1.00 0.00 C ATOM 106 C LEU A 8 0.817 3.472 -0.397 1.00 0.00 C ATOM 107 O LEU A 8 1.316 2.908 0.577 1.00 0.00 O ATOM 108 CB LEU A 8 1.583 5.773 -1.013 1.00 0.00 C ATOM 109 CG LEU A 8 0.915 6.095 0.315 1.00 0.00 C ATOM 110 CD1 LEU A 8 1.742 5.572 1.483 1.00 0.00 C ATOM 111 CD2 LEU A 8 0.679 7.593 0.447 1.00 0.00 C ATOM 0 H LEU A 8 0.605 4.917 -3.062 1.00 0.00 H new ATOM 0 HA LEU A 8 2.684 3.935 -1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.597 6.174 -0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.047 6.295 -1.806 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.052 5.593 0.338 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.242 5.815 2.421 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.848 4.490 1.398 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.728 6.035 1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.200 7.803 1.404 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.633 8.118 0.396 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.034 7.933 -0.364 1.00 0.00 H new ATOM 123 N VAL A 9 -0.467 3.437 -0.689 1.00 0.00 N ATOM 124 CA VAL A 9 -1.445 2.731 0.107 1.00 0.00 C ATOM 125 C VAL A 9 -1.386 1.249 -0.210 1.00 0.00 C ATOM 126 O VAL A 9 -1.322 0.404 0.682 1.00 0.00 O ATOM 127 CB VAL A 9 -2.844 3.326 -0.164 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.699 2.424 -1.049 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.558 3.635 1.143 1.00 0.00 C ATOM 0 H VAL A 9 -0.865 3.908 -1.501 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.229 2.848 1.169 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.695 4.257 -0.711 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.672 2.888 -1.209 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.203 2.281 -2.009 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.833 1.458 -0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.542 4.053 0.930 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.671 2.718 1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.974 4.355 1.715 1.00 0.00 H new ATOM 139 N GLY A 10 -1.367 0.955 -1.501 1.00 0.00 N ATOM 140 CA GLY A 10 -1.271 -0.412 -1.949 1.00 0.00 C ATOM 141 C GLY A 10 0.086 -0.982 -1.617 1.00 0.00 C ATOM 142 O GLY A 10 0.249 -2.197 -1.508 1.00 0.00 O ATOM 0 H GLY A 10 -1.417 1.647 -2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.049 -1.011 -1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.440 -0.461 -3.025 1.00 0.00 H new ATOM 146 N SER A 11 1.067 -0.094 -1.434 1.00 0.00 N ATOM 147 CA SER A 11 2.414 -0.532 -1.088 1.00 0.00 C ATOM 148 C SER A 11 2.456 -0.960 0.371 1.00 0.00 C ATOM 149 O SER A 11 3.053 -1.979 0.717 1.00 0.00 O ATOM 150 CB SER A 11 3.432 0.579 -1.337 1.00 0.00 C ATOM 151 OG SER A 11 3.025 1.793 -0.734 1.00 0.00 O ATOM 0 H SER A 11 0.953 0.916 -1.519 1.00 0.00 H new ATOM 0 HA SER A 11 2.675 -1.379 -1.722 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.403 0.281 -0.941 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.557 0.727 -2.410 1.00 0.00 H new ATOM 0 HG SER A 11 2.325 1.611 -0.072 1.00 0.00 H new ATOM 157 N ALA A 12 1.801 -0.175 1.218 1.00 0.00 N ATOM 158 CA ALA A 12 1.741 -0.464 2.640 1.00 0.00 C ATOM 159 C ALA A 12 0.655 -1.492 2.936 1.00 0.00 C ATOM 160 O ALA A 12 0.758 -2.259 3.893 1.00 0.00 O ATOM 161 CB ALA A 12 1.495 0.815 3.428 1.00 0.00 C ATOM 0 H ALA A 12 1.302 0.670 0.940 1.00 0.00 H new ATOM 0 HA ALA A 12 2.699 -0.884 2.947 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.452 0.584 4.492 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.306 1.519 3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.550 1.259 3.115 1.00 0.00 H new ATOM 167 N LEU A 13 -0.390 -1.503 2.109 1.00 0.00 N ATOM 168 CA LEU A 13 -1.492 -2.443 2.294 1.00 0.00 C ATOM 169 C LEU A 13 -1.056 -3.859 1.962 1.00 0.00 C ATOM 170 O LEU A 13 -1.211 -4.777 2.767 1.00 0.00 O ATOM 171 CB LEU A 13 -2.654 -2.058 1.396 1.00 0.00 C ATOM 172 CG LEU A 13 -3.549 -0.938 1.927 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.504 -0.460 0.845 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.320 -1.410 3.151 1.00 0.00 C ATOM 0 H LEU A 13 -0.496 -0.877 1.311 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.800 -2.404 3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.258 -1.755 0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.269 -2.942 1.226 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.917 -0.100 2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.133 0.337 1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.933 -0.084 -0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.132 -1.290 0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.952 -0.601 3.517 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.942 -2.264 2.882 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.619 -1.704 3.932 1.00 0.00 H new ATOM 186 N GLY A 14 -0.480 -4.019 0.781 1.00 0.00 N ATOM 187 CA GLY A 14 0.006 -5.315 0.362 1.00 0.00 C ATOM 188 C GLY A 14 1.299 -5.653 1.065 1.00 0.00 C ATOM 189 O GLY A 14 1.702 -6.814 1.134 1.00 0.00 O ATOM 0 H GLY A 14 -0.340 -3.270 0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.742 -6.077 0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.161 -5.319 -0.717 1.00 0.00 H new ATOM 193 N GLY A 15 1.952 -4.616 1.581 1.00 0.00 N ATOM 194 CA GLY A 15 3.214 -4.797 2.276 1.00 0.00 C ATOM 195 C GLY A 15 3.084 -5.646 3.525 1.00 0.00 C ATOM 196 O GLY A 15 3.808 -6.627 3.692 1.00 0.00 O ATOM 0 H GLY A 15 1.628 -3.650 1.530 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.932 -5.262 1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.617 -3.821 2.547 1.00 0.00 H new