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+ 146:sc= 0.0972 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.709 -6.766 4.348 1.00 0.00 N ATOM 2 CA GLY A 1 -12.331 -5.793 3.429 1.00 0.00 C ATOM 3 C GLY A 1 -11.286 -5.254 2.465 1.00 0.00 C ATOM 4 O GLY A 1 -10.105 -5.265 2.805 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.165 -6.703 5.281 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.828 -7.727 3.969 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.695 -6.555 4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.140 -6.269 2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.772 -4.974 3.997 1.00 0.00 H new ATOM 10 N LEU A 2 -11.714 -4.797 1.280 1.00 0.00 N ATOM 11 CA LEU A 2 -10.837 -4.485 0.144 1.00 0.00 C ATOM 12 C LEU A 2 -9.724 -3.479 0.457 1.00 0.00 C ATOM 13 O LEU A 2 -8.657 -3.563 -0.142 1.00 0.00 O ATOM 14 CB LEU A 2 -11.682 -4.038 -1.065 1.00 0.00 C ATOM 15 CG LEU A 2 -12.400 -2.677 -0.896 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.594 -1.511 -1.485 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.777 -2.714 -1.572 1.00 0.00 C ATOM 0 H LEU A 2 -12.700 -4.631 1.081 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.310 -5.408 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.035 -3.984 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.431 -4.804 -1.268 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.505 -2.512 0.176 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.142 -0.580 -1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.629 -1.446 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.438 -1.678 -2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.271 -1.750 -1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.655 -2.922 -2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.385 -3.496 -1.117 1.00 0.00 H new ATOM 29 N PHE A 3 -9.927 -2.581 1.430 1.00 0.00 N ATOM 30 CA PHE A 3 -8.934 -1.606 1.866 1.00 0.00 C ATOM 31 C PHE A 3 -7.635 -2.308 2.234 1.00 0.00 C ATOM 32 O PHE A 3 -6.563 -1.978 1.741 1.00 0.00 O ATOM 33 CB PHE A 3 -9.488 -0.909 3.110 1.00 0.00 C ATOM 34 CG PHE A 3 -8.743 0.358 3.493 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.754 1.476 2.635 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.989 0.403 4.683 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.003 2.621 2.956 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.248 1.553 5.009 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.247 2.659 4.141 1.00 0.00 C ATOM 0 H PHE A 3 -10.806 -2.515 1.943 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.734 -0.893 1.066 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.536 -0.664 2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.455 -1.605 3.948 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.341 1.453 1.729 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.980 -0.449 5.347 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.007 3.472 2.291 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.679 1.587 5.927 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.666 3.537 4.384 1.00 0.00 H new ATOM 49 N GLY A 4 -7.792 -3.342 3.053 1.00 0.00 N ATOM 50 CA GLY A 4 -6.728 -4.202 3.554 1.00 0.00 C ATOM 51 C GLY A 4 -6.006 -5.013 2.471 1.00 0.00 C ATOM 52 O GLY A 4 -5.012 -5.659 2.791 1.00 0.00 O ATOM 0 H GLY A 4 -8.710 -3.616 3.402 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.997 -3.587 4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.149 -4.891 4.287 1.00 0.00 H new ATOM 56 N ALA A 5 -6.477 -4.992 1.216 1.00 0.00 N ATOM 57 CA ALA A 5 -5.762 -5.568 0.077 1.00 0.00 C ATOM 58 C ALA A 5 -4.968 -4.513 -0.709 1.00 0.00 C ATOM 59 O ALA A 5 -4.056 -4.880 -1.449 1.00 0.00 O ATOM 60 CB ALA A 5 -6.759 -6.287 -0.840 1.00 0.00 C ATOM 0 H ALA A 5 -7.372 -4.571 0.965 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.035 -6.282 0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.228 -6.717 -1.689 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.257 -7.081 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.502 -5.575 -1.199 1.00 0.00 H new ATOM 66 N ILE A 6 -5.310 -3.225 -0.574 1.00 0.00 N ATOM 67 CA ILE A 6 -4.625 -2.087 -1.174 1.00 0.00 C ATOM 68 C ILE A 6 -4.033 -1.172 -0.109 1.00 0.00 C ATOM 69 O ILE A 6 -2.911 -1.410 0.325 1.00 0.00 O ATOM 70 CB ILE A 6 -5.480 -1.359 -2.230 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.958 -1.351 -1.831 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.307 -2.070 -3.568 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.826 -0.313 -2.547 1.00 0.00 C ATOM 0 H ILE A 6 -6.114 -2.941 -0.014 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.779 -2.475 -1.740 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.150 -0.323 -2.306 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.374 -2.341 -2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.026 -1.178 -0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.906 -1.567 -4.327 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.257 -2.046 -3.860 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.634 -3.106 -3.475 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.854 -0.391 -2.192 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.445 0.687 -2.338 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.798 -0.494 -3.621 1.00 0.00 H new ATOM 85 N ALA A 7 -4.780 -0.126 0.259 1.00 0.00 N ATOM 86 CA ALA A 7 -4.440 1.034 1.064 1.00 0.00 C ATOM 87 C ALA A 7 -2.983 1.468 0.938 1.00 0.00 C ATOM 88 O ALA A 7 -2.688 2.311 0.096 1.00 0.00 O ATOM 89 CB ALA A 7 -4.880 0.803 2.514 1.00 0.00 C ATOM 0 H ALA A 7 -5.753 -0.075 -0.041 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.995 1.885 0.669 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.623 1.675 3.115 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.958 0.644 2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.372 -0.075 2.913 1.00 0.00 H new ATOM 95 N GLY A 8 -2.066 0.871 1.706 1.00 0.00 N ATOM 96 CA GLY A 8 -0.626 1.055 1.581 1.00 0.00 C ATOM 97 C GLY A 8 -0.113 0.916 0.142 1.00 0.00 C ATOM 98 O GLY A 8 0.810 1.628 -0.247 1.00 0.00 O ATOM 0 H GLY A 8 -2.319 0.226 2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.360 2.042 1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.119 0.325 2.211 1.00 0.00 H new ATOM 102 N PHE A 9 -0.754 0.098 -0.703 1.00 0.00 N ATOM 103 CA PHE A 9 -0.431 -0.011 -2.127 1.00 0.00 C ATOM 104 C PHE A 9 -0.651 1.285 -2.921 1.00 0.00 C ATOM 105 O PHE A 9 -0.257 1.378 -4.081 1.00 0.00 O ATOM 106 CB PHE A 9 -1.297 -1.121 -2.732 1.00 0.00 C ATOM 107 CG PHE A 9 -0.792 -1.649 -4.061 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.394 -2.405 -4.109 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.490 -1.367 -5.251 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.880 -2.879 -5.340 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.005 -1.843 -6.482 1.00 0.00 C ATOM 112 CZ PHE A 9 0.179 -2.601 -6.527 1.00 0.00 C ATOM 0 H PHE A 9 -1.518 -0.512 -0.412 1.00 0.00 H new ATOM 0 HA PHE A 9 0.634 -0.233 -2.197 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.355 -1.948 -2.024 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.311 -0.743 -2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.932 -2.622 -3.198 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.399 -0.784 -5.218 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.792 -3.457 -5.374 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.542 -1.626 -7.394 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.549 -2.969 -7.472 1.00 0.00 H new ATOM 122 N ILE A 10 -1.295 2.279 -2.315 1.00 0.00 N ATOM 123 CA ILE A 10 -1.666 3.547 -2.909 1.00 0.00 C ATOM 124 C ILE A 10 -1.060 4.644 -2.042 1.00 0.00 C ATOM 125 O ILE A 10 -0.311 5.489 -2.523 1.00 0.00 O ATOM 126 CB ILE A 10 -3.208 3.630 -2.953 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.876 2.476 -3.733 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.640 4.969 -3.565 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.318 2.288 -3.259 1.00 0.00 C ATOM 0 H ILE A 10 -1.586 2.210 -1.340 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.297 3.656 -3.929 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.544 3.545 -1.919 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.861 2.692 -4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.313 1.554 -3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.728 5.022 -3.593 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.253 5.788 -2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.246 5.050 -4.578 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.780 1.472 -3.815 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.323 2.051 -2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.880 3.207 -3.429 1.00 0.00 H new