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+ -109:sc= 0.114 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.489 -8.094 4.983 1.00 0.00 N ATOM 2 CA GLY A 1 -9.601 -7.288 4.443 1.00 0.00 C ATOM 3 C GLY A 1 -9.096 -6.381 3.329 1.00 0.00 C ATOM 4 O GLY A 1 -7.903 -6.088 3.298 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.607 -9.086 4.694 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.587 -7.731 4.615 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.489 -8.033 6.021 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.384 -7.943 4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.045 -6.689 5.238 1.00 0.00 H new ATOM 10 N LEU A 2 -9.991 -5.941 2.433 1.00 0.00 N ATOM 11 CA LEU A 2 -9.649 -5.258 1.177 1.00 0.00 C ATOM 12 C LEU A 2 -8.808 -3.987 1.347 1.00 0.00 C ATOM 13 O LEU A 2 -8.073 -3.627 0.434 1.00 0.00 O ATOM 14 CB LEU A 2 -10.930 -4.974 0.370 1.00 0.00 C ATOM 15 CG LEU A 2 -11.821 -3.846 0.947 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.559 -2.493 0.268 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.304 -4.199 0.776 1.00 0.00 C ATOM 0 H LEU A 2 -10.996 -6.053 2.565 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.005 -5.943 0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.650 -4.711 -0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.518 -5.890 0.313 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.569 -3.757 2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.207 -1.734 0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.517 -2.208 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.767 -2.575 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.918 -3.397 1.186 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.529 -4.323 -0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.520 -5.128 1.304 1.00 0.00 H new ATOM 29 N PHE A 3 -8.852 -3.343 2.518 1.00 0.00 N ATOM 30 CA PHE A 3 -8.011 -2.200 2.853 1.00 0.00 C ATOM 31 C PHE A 3 -6.545 -2.555 2.636 1.00 0.00 C ATOM 32 O PHE A 3 -5.817 -1.886 1.912 1.00 0.00 O ATOM 33 CB PHE A 3 -8.241 -1.877 4.330 1.00 0.00 C ATOM 34 CG PHE A 3 -7.733 -0.509 4.742 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.492 0.640 4.448 1.00 0.00 C ATOM 36 CD2 PHE A 3 -6.482 -0.377 5.377 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.999 1.915 4.781 1.00 0.00 C ATOM 38 CE2 PHE A 3 -5.993 0.898 5.711 1.00 0.00 C ATOM 39 CZ PHE A 3 -6.748 2.044 5.408 1.00 0.00 C ATOM 0 H PHE A 3 -9.487 -3.610 3.270 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.260 -1.346 2.224 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.308 -1.938 4.544 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.750 -2.636 4.939 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.454 0.542 3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.898 -1.256 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.582 2.795 4.555 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -5.036 0.997 6.201 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.367 3.023 5.657 1.00 0.00 H new ATOM 49 N GLY A 4 -6.165 -3.684 3.226 1.00 0.00 N ATOM 50 CA GLY A 4 -4.840 -4.282 3.130 1.00 0.00 C ATOM 51 C GLY A 4 -4.477 -4.793 1.731 1.00 0.00 C ATOM 52 O GLY A 4 -3.342 -5.219 1.543 1.00 0.00 O ATOM 0 H GLY A 4 -6.800 -4.230 3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.099 -3.545 3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.777 -5.111 3.834 1.00 0.00 H new ATOM 56 N ALA A 5 -5.401 -4.763 0.758 1.00 0.00 N ATOM 57 CA ALA A 5 -5.103 -5.043 -0.645 1.00 0.00 C ATOM 58 C ALA A 5 -4.815 -3.764 -1.445 1.00 0.00 C ATOM 59 O ALA A 5 -4.343 -3.859 -2.573 1.00 0.00 O ATOM 60 CB ALA A 5 -6.268 -5.812 -1.274 1.00 0.00 C ATOM 0 H ALA A 5 -6.382 -4.541 0.930 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.199 -5.650 -0.678 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.044 -6.020 -2.320 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.414 -6.751 -0.741 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.176 -5.213 -1.210 1.00 0.00 H new ATOM 66 N ILE A 6 -5.119 -2.585 -0.891 1.00 0.00 N ATOM 67 CA ILE A 6 -4.710 -1.273 -1.378 1.00 0.00 C ATOM 68 C ILE A 6 -3.813 -0.561 -0.376 1.00 0.00 C ATOM 69 O ILE A 6 -2.604 -0.760 -0.421 1.00 0.00 O ATOM 70 CB ILE A 6 -5.888 -0.433 -1.906 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.152 -0.677 -1.080 1.00 0.00 C ATOM 72 CG2 ILE A 6 -6.128 -0.823 -3.357 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.265 0.362 -1.253 1.00 0.00 C ATOM 0 H ILE A 6 -5.687 -2.523 -0.046 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.090 -1.427 -2.261 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.646 0.627 -1.828 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.551 -1.658 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.875 -0.715 -0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.959 -0.242 -3.757 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.230 -0.622 -3.941 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.367 -1.885 -3.414 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.114 0.094 -0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.894 1.345 -0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.580 0.387 -2.296 1.00 0.00 H new ATOM 85 N ALA A 7 -4.416 0.278 0.471 1.00 0.00 N ATOM 86 CA ALA A 7 -3.851 1.259 1.382 1.00 0.00 C ATOM 87 C ALA A 7 -2.491 1.803 0.933 1.00 0.00 C ATOM 88 O ALA A 7 -2.451 2.813 0.231 1.00 0.00 O ATOM 89 CB ALA A 7 -3.865 0.680 2.803 1.00 0.00 C ATOM 0 H ALA A 7 -5.434 0.280 0.536 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.477 2.151 1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.443 1.407 3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.891 0.454 3.094 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.271 -0.233 2.830 1.00 0.00 H new ATOM 95 N GLY A 8 -1.392 1.111 1.253 1.00 0.00 N ATOM 96 CA GLY A 8 -0.052 1.424 0.781 1.00 0.00 C ATOM 97 C GLY A 8 0.034 1.685 -0.728 1.00 0.00 C ATOM 98 O GLY A 8 0.782 2.575 -1.131 1.00 0.00 O ATOM 0 H GLY A 8 -1.418 0.296 1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.313 2.303 1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.613 0.599 1.035 1.00 0.00 H new ATOM 102 N PHE A 9 -0.743 0.993 -1.579 1.00 0.00 N ATOM 103 CA PHE A 9 -0.722 1.232 -3.027 1.00 0.00 C ATOM 104 C PHE A 9 -1.254 2.612 -3.426 1.00 0.00 C ATOM 105 O PHE A 9 -1.059 3.035 -4.563 1.00 0.00 O ATOM 106 CB PHE A 9 -1.520 0.139 -3.744 1.00 0.00 C ATOM 107 CG PHE A 9 -1.001 -1.282 -3.584 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.340 -1.553 -3.234 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.884 -2.355 -3.796 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.774 -2.877 -3.056 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.445 -3.679 -3.632 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.119 -3.943 -3.253 1.00 0.00 C ATOM 0 H PHE A 9 -1.393 0.264 -1.286 1.00 0.00 H new ATOM 0 HA PHE A 9 0.324 1.203 -3.333 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.548 0.172 -3.383 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.548 0.376 -4.807 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.036 -0.738 -3.102 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.906 -2.160 -4.087 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.796 -3.076 -2.767 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.130 -4.497 -3.798 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.213 -4.961 -3.114 1.00 0.00 H new ATOM 122 N ILE A 10 -1.898 3.317 -2.497 1.00 0.00 N ATOM 123 CA ILE A 10 -2.386 4.676 -2.650 1.00 0.00 C ATOM 124 C ILE A 10 -1.461 5.588 -1.851 1.00 0.00 C ATOM 125 O ILE A 10 -0.904 6.540 -2.388 1.00 0.00 O ATOM 126 CB ILE A 10 -3.837 4.738 -2.127 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.805 3.825 -2.906 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.371 6.183 -2.134 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.943 3.386 -1.981 1.00 0.00 C ATOM 0 H ILE A 10 -2.101 2.932 -1.574 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.389 4.996 -3.692 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.795 4.369 -1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.207 4.355 -3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.273 2.953 -3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.395 6.194 -1.760 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.745 6.805 -1.495 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.352 6.573 -3.152 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.629 2.740 -2.529 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.532 2.840 -1.132 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.480 4.264 -1.622 1.00 0.00 H new