USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ -103:sc= 0.153 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.676 -6.431 5.049 1.00 0.00 N ATOM 2 CA GLY A 1 -11.182 -6.301 3.670 1.00 0.00 C ATOM 3 C GLY A 1 -10.040 -5.965 2.721 1.00 0.00 C ATOM 4 O GLY A 1 -8.999 -5.505 3.184 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.607 -7.438 5.300 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.736 -5.992 5.117 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.328 -5.955 5.704 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.660 -7.231 3.361 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.943 -5.522 3.626 1.00 0.00 H new ATOM 10 N LEU A 2 -10.239 -6.180 1.411 1.00 0.00 N ATOM 11 CA LEU A 2 -9.199 -6.106 0.374 1.00 0.00 C ATOM 12 C LEU A 2 -8.433 -4.778 0.334 1.00 0.00 C ATOM 13 O LEU A 2 -7.278 -4.754 -0.084 1.00 0.00 O ATOM 14 CB LEU A 2 -9.811 -6.435 -1.003 1.00 0.00 C ATOM 15 CG LEU A 2 -10.757 -5.349 -1.572 1.00 0.00 C ATOM 16 CD1 LEU A 2 -10.040 -4.387 -2.533 1.00 0.00 C ATOM 17 CD2 LEU A 2 -11.929 -5.999 -2.319 1.00 0.00 C ATOM 0 H LEU A 2 -11.156 -6.417 1.033 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.450 -6.852 0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.002 -6.600 -1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.362 -7.372 -0.925 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.117 -4.776 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.749 -3.646 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.230 -3.883 -2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.632 -4.949 -3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.585 -5.223 -2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.546 -6.603 -3.142 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.490 -6.634 -1.634 1.00 0.00 H new ATOM 29 N PHE A 3 -9.035 -3.693 0.833 1.00 0.00 N ATOM 30 CA PHE A 3 -8.425 -2.375 0.946 1.00 0.00 C ATOM 31 C PHE A 3 -7.107 -2.477 1.700 1.00 0.00 C ATOM 32 O PHE A 3 -6.072 -1.998 1.252 1.00 0.00 O ATOM 33 CB PHE A 3 -9.393 -1.510 1.759 1.00 0.00 C ATOM 34 CG PHE A 3 -9.133 -0.016 1.682 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.231 0.659 0.449 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.755 0.697 2.838 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.924 2.029 0.368 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.459 2.069 2.757 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.533 2.733 1.519 1.00 0.00 C ATOM 0 H PHE A 3 -9.994 -3.715 1.180 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.233 -1.952 -0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.409 -1.706 1.415 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.345 -1.819 2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.542 0.123 -0.436 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.693 0.188 3.788 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.989 2.541 -0.581 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.175 2.613 3.645 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.289 3.783 1.454 1.00 0.00 H new ATOM 49 N GLY A 4 -7.172 -3.192 2.818 1.00 0.00 N ATOM 50 CA GLY A 4 -6.065 -3.440 3.731 1.00 0.00 C ATOM 51 C GLY A 4 -4.926 -4.272 3.134 1.00 0.00 C ATOM 52 O GLY A 4 -3.885 -4.379 3.777 1.00 0.00 O ATOM 0 H GLY A 4 -8.038 -3.634 3.125 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.663 -2.483 4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.447 -3.951 4.615 1.00 0.00 H new ATOM 56 N ALA A 5 -5.094 -4.859 1.940 1.00 0.00 N ATOM 57 CA ALA A 5 -3.990 -5.492 1.216 1.00 0.00 C ATOM 58 C ALA A 5 -3.228 -4.490 0.336 1.00 0.00 C ATOM 59 O ALA A 5 -2.070 -4.732 0.004 1.00 0.00 O ATOM 60 CB ALA A 5 -4.530 -6.643 0.358 1.00 0.00 C ATOM 0 H ALA A 5 -5.991 -4.907 1.456 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.286 -5.878 1.953 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.707 -7.113 -0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.012 -7.380 1.000 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.256 -6.255 -0.357 1.00 0.00 H new ATOM 66 N ILE A 6 -3.882 -3.397 -0.073 1.00 0.00 N ATOM 67 CA ILE A 6 -3.346 -2.318 -0.891 1.00 0.00 C ATOM 68 C ILE A 6 -3.334 -0.999 -0.129 1.00 0.00 C ATOM 69 O ILE A 6 -2.383 -0.744 0.601 1.00 0.00 O ATOM 70 CB ILE A 6 -3.999 -2.261 -2.287 1.00 0.00 C ATOM 71 CG1 ILE A 6 -5.476 -2.649 -2.221 1.00 0.00 C ATOM 72 CG2 ILE A 6 -3.241 -3.203 -3.217 1.00 0.00 C ATOM 73 CD1 ILE A 6 -6.302 -2.243 -3.446 1.00 0.00 C ATOM 0 H ILE A 6 -4.858 -3.238 0.177 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.298 -2.534 -1.101 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.947 -1.241 -2.667 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.548 -3.729 -2.093 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.918 -2.193 -1.335 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.691 -3.174 -4.209 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.199 -2.890 -3.282 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.291 -4.219 -2.825 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.336 -2.560 -3.309 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.267 -1.160 -3.566 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.892 -2.720 -4.336 1.00 0.00 H new ATOM 85 N ALA A 7 -4.364 -0.175 -0.343 1.00 0.00 N ATOM 86 CA ALA A 7 -4.559 1.208 0.060 1.00 0.00 C ATOM 87 C ALA A 7 -3.271 2.012 0.188 1.00 0.00 C ATOM 88 O ALA A 7 -2.907 2.669 -0.779 1.00 0.00 O ATOM 89 CB ALA A 7 -5.425 1.255 1.324 1.00 0.00 C ATOM 0 H ALA A 7 -5.174 -0.509 -0.866 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.090 1.711 -0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.571 2.292 1.626 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.393 0.797 1.119 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.928 0.710 2.126 1.00 0.00 H new ATOM 95 N GLY A 8 -2.550 1.942 1.313 1.00 0.00 N ATOM 96 CA GLY A 8 -1.230 2.544 1.483 1.00 0.00 C ATOM 97 C GLY A 8 -0.247 2.191 0.359 1.00 0.00 C ATOM 98 O GLY A 8 0.591 3.015 -0.010 1.00 0.00 O ATOM 0 H GLY A 8 -2.878 1.454 2.146 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.337 3.627 1.534 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.812 2.220 2.436 1.00 0.00 H new ATOM 102 N PHE A 9 -0.399 1.036 -0.303 1.00 0.00 N ATOM 103 CA PHE A 9 0.383 0.705 -1.492 1.00 0.00 C ATOM 104 C PHE A 9 0.193 1.691 -2.656 1.00 0.00 C ATOM 105 O PHE A 9 0.970 1.668 -3.610 1.00 0.00 O ATOM 106 CB PHE A 9 0.042 -0.722 -1.938 1.00 0.00 C ATOM 107 CG PHE A 9 1.214 -1.478 -2.524 1.00 0.00 C ATOM 108 CD1 PHE A 9 2.070 -2.206 -1.675 1.00 0.00 C ATOM 109 CD2 PHE A 9 1.461 -1.449 -3.910 1.00 0.00 C ATOM 110 CE1 PHE A 9 3.174 -2.893 -2.209 1.00 0.00 C ATOM 111 CE2 PHE A 9 2.565 -2.137 -4.443 1.00 0.00 C ATOM 112 CZ PHE A 9 3.424 -2.856 -3.593 1.00 0.00 C ATOM 0 H PHE A 9 -1.064 0.313 -0.028 1.00 0.00 H new ATOM 0 HA PHE A 9 1.434 0.780 -1.213 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.345 -1.277 -1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.757 -0.680 -2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.878 -2.236 -0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.802 -0.898 -4.564 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.831 -3.449 -1.557 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.754 -2.113 -5.506 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.275 -3.380 -4.002 1.00 0.00 H new ATOM 122 N ILE A 10 -0.810 2.567 -2.568 1.00 0.00 N ATOM 123 CA ILE A 10 -1.183 3.585 -3.530 1.00 0.00 C ATOM 124 C ILE A 10 -1.217 4.951 -2.834 1.00 0.00 C ATOM 125 O ILE A 10 -0.626 5.907 -3.326 1.00 0.00 O ATOM 126 CB ILE A 10 -2.543 3.172 -4.151 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.413 1.871 -4.983 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.098 4.273 -5.060 1.00 0.00 C ATOM 129 CD1 ILE A 10 -2.999 0.668 -4.244 1.00 0.00 C ATOM 0 H ILE A 10 -1.426 2.577 -1.755 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.459 3.673 -4.340 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.226 3.006 -3.318 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.924 1.996 -5.937 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.362 1.685 -5.206 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.052 3.952 -5.479 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.245 5.184 -4.480 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.393 4.467 -5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.889 -0.225 -4.859 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.470 0.527 -3.301 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.056 0.843 -4.044 1.00 0.00 H new