USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.532 1.009 5.019 1.00 0.00 N ATOM 2 CA ALA A 1 -7.385 0.691 3.569 1.00 0.00 C ATOM 3 C ALA A 1 -5.921 0.389 3.235 1.00 0.00 C ATOM 4 O ALA A 1 -5.032 1.147 3.569 1.00 0.00 O ATOM 5 CB ALA A 1 -7.849 1.949 2.836 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.530 1.212 5.231 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.216 0.197 5.586 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.953 1.841 5.252 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.964 -0.187 3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.770 1.793 1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.886 2.161 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.222 2.792 3.127 1.00 0.00 H new ATOM 13 N CYS A 2 -5.671 -0.704 2.564 1.00 0.00 N ATOM 14 CA CYS A 2 -4.277 -1.056 2.188 1.00 0.00 C ATOM 15 C CYS A 2 -4.245 -1.607 0.773 1.00 0.00 C ATOM 16 O CYS A 2 -4.516 -2.767 0.532 1.00 0.00 O ATOM 17 CB CYS A 2 -3.818 -2.131 3.181 1.00 0.00 C ATOM 18 SG CYS A 2 -2.357 -3.018 2.534 1.00 0.00 S ATOM 0 H CYS A 2 -6.380 -1.371 2.260 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.625 -0.183 2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.576 -1.670 4.139 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.629 -2.837 3.362 1.00 0.00 H new ATOM 23 N ASP A 3 -3.848 -0.798 -0.141 1.00 0.00 N ATOM 24 CA ASP A 3 -3.710 -1.260 -1.539 1.00 0.00 C ATOM 25 C ASP A 3 -2.219 -1.365 -1.798 1.00 0.00 C ATOM 26 O ASP A 3 -1.648 -2.437 -1.821 1.00 0.00 O ATOM 27 CB ASP A 3 -4.348 -0.168 -2.402 1.00 0.00 C ATOM 28 CG ASP A 3 -5.853 -0.115 -2.135 1.00 0.00 C ATOM 29 OD1 ASP A 3 -6.245 0.566 -1.201 1.00 0.00 O ATOM 30 OD2 ASP A 3 -6.588 -0.752 -2.870 1.00 0.00 O ATOM 0 H ASP A 3 -3.608 0.181 0.016 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.184 -2.219 -1.750 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.895 0.798 -2.178 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -4.163 -0.370 -3.457 1.00 0.00 H new ATOM 35 N CYS A 4 -1.582 -0.251 -1.926 1.00 0.00 N ATOM 36 CA CYS A 4 -0.126 -0.239 -2.110 1.00 0.00 C ATOM 37 C CYS A 4 0.438 0.994 -1.392 1.00 0.00 C ATOM 38 O CYS A 4 1.318 1.666 -1.891 1.00 0.00 O ATOM 39 CB CYS A 4 0.085 -0.188 -3.622 1.00 0.00 C ATOM 40 SG CYS A 4 -0.677 1.296 -4.319 1.00 0.00 S ATOM 0 H CYS A 4 -2.020 0.670 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 4 0.384 -1.108 -1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.152 -0.196 -3.847 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.345 -1.076 -4.085 1.00 0.00 H new ATOM 45 N ARG A 5 -0.094 1.323 -0.231 1.00 0.00 N ATOM 46 CA ARG A 5 0.404 2.542 0.481 1.00 0.00 C ATOM 47 C ARG A 5 0.345 2.426 2.006 1.00 0.00 C ATOM 48 O ARG A 5 1.255 2.846 2.694 1.00 0.00 O ATOM 49 CB ARG A 5 -0.499 3.678 -0.002 1.00 0.00 C ATOM 50 CG ARG A 5 0.194 4.443 -1.129 1.00 0.00 C ATOM 51 CD ARG A 5 -0.786 5.446 -1.741 1.00 0.00 C ATOM 52 NE ARG A 5 -1.061 6.424 -0.653 1.00 0.00 N ATOM 53 CZ ARG A 5 -2.180 6.360 0.017 1.00 0.00 C ATOM 54 NH1 ARG A 5 -3.322 6.450 -0.609 1.00 0.00 N ATOM 55 NH2 ARG A 5 -2.157 6.208 1.313 1.00 0.00 N ATOM 0 H ARG A 5 -0.837 0.809 0.243 1.00 0.00 H new ATOM 0 HA ARG A 5 1.458 2.704 0.256 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.449 3.276 -0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.724 4.353 0.824 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.071 4.963 -0.744 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.545 3.749 -1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.356 5.937 -2.614 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.701 4.954 -2.071 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.375 7.145 -0.431 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.340 6.570 -1.622 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.196 6.400 -0.085 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.265 6.139 1.803 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.031 6.158 1.836 1.00 0.00 H new ATOM 69 N GLY A 6 -0.697 1.876 2.543 1.00 0.00 N ATOM 70 CA GLY A 6 -0.789 1.765 4.035 1.00 0.00 C ATOM 71 C GLY A 6 0.209 0.708 4.499 1.00 0.00 C ATOM 72 O GLY A 6 1.385 0.980 4.646 1.00 0.00 O ATOM 0 H GLY A 6 -1.491 1.497 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.569 2.725 4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.800 1.489 4.334 1.00 0.00 H new ATOM 76 N ASP A 7 -0.229 -0.505 4.681 1.00 0.00 N ATOM 77 CA ASP A 7 0.725 -1.581 5.075 1.00 0.00 C ATOM 78 C ASP A 7 1.087 -2.358 3.807 1.00 0.00 C ATOM 79 O ASP A 7 1.352 -3.543 3.825 1.00 0.00 O ATOM 80 CB ASP A 7 -0.013 -2.458 6.097 1.00 0.00 C ATOM 81 CG ASP A 7 -1.217 -3.134 5.443 1.00 0.00 C ATOM 82 OD1 ASP A 7 -1.026 -4.169 4.826 1.00 0.00 O ATOM 83 OD2 ASP A 7 -2.309 -2.608 5.574 1.00 0.00 O ATOM 0 H ASP A 7 -1.200 -0.799 4.575 1.00 0.00 H new ATOM 0 HA ASP A 7 1.647 -1.208 5.521 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.665 -3.213 6.495 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.342 -1.849 6.939 1.00 0.00 H new ATOM 88 N CYS A 8 1.091 -1.657 2.701 1.00 0.00 N ATOM 89 CA CYS A 8 1.422 -2.252 1.389 1.00 0.00 C ATOM 90 C CYS A 8 2.185 -1.177 0.620 1.00 0.00 C ATOM 91 O CYS A 8 2.233 -0.042 1.056 1.00 0.00 O ATOM 92 CB CYS A 8 0.069 -2.585 0.729 1.00 0.00 C ATOM 93 SG CYS A 8 -1.280 -1.639 1.510 1.00 0.00 S ATOM 0 H CYS A 8 0.869 -0.662 2.663 1.00 0.00 H new ATOM 0 HA CYS A 8 2.031 -3.155 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.112 -2.355 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.131 -3.653 0.817 1.00 0.00 H new ATOM 98 N PHE A 9 2.819 -1.488 -0.477 1.00 0.00 N ATOM 99 CA PHE A 9 3.586 -0.408 -1.173 1.00 0.00 C ATOM 100 C PHE A 9 3.411 -0.424 -2.693 1.00 0.00 C ATOM 101 O PHE A 9 3.529 -1.442 -3.347 1.00 0.00 O ATOM 102 CB PHE A 9 5.049 -0.651 -0.797 1.00 0.00 C ATOM 103 CG PHE A 9 5.463 -2.050 -1.189 1.00 0.00 C ATOM 104 CD1 PHE A 9 5.143 -3.134 -0.363 1.00 0.00 C ATOM 105 CD2 PHE A 9 6.173 -2.261 -2.376 1.00 0.00 C ATOM 106 CE1 PHE A 9 5.531 -4.428 -0.726 1.00 0.00 C ATOM 107 CE2 PHE A 9 6.562 -3.555 -2.739 1.00 0.00 C ATOM 108 CZ PHE A 9 6.241 -4.639 -1.914 1.00 0.00 C ATOM 0 H PHE A 9 2.843 -2.410 -0.913 1.00 0.00 H new ATOM 0 HA PHE A 9 3.224 0.572 -0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.686 0.078 -1.297 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.185 -0.511 0.275 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.597 -2.971 0.554 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.421 -1.424 -3.012 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.283 -5.265 -0.090 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.110 -3.717 -3.656 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.541 -5.638 -2.194 1.00 0.00 H new ATOM 118 N CYS A 10 3.135 0.729 -3.243 1.00 0.00 N ATOM 119 CA CYS A 10 2.949 0.861 -4.726 1.00 0.00 C ATOM 120 C CYS A 10 4.302 1.007 -5.440 1.00 0.00 C ATOM 121 O CYS A 10 4.356 1.318 -6.614 1.00 0.00 O ATOM 122 CB CYS A 10 2.141 2.154 -4.899 1.00 0.00 C ATOM 123 SG CYS A 10 0.601 1.819 -5.787 1.00 0.00 S ATOM 0 H CYS A 10 3.028 1.600 -2.723 1.00 0.00 H new ATOM 0 HA CYS A 10 2.457 -0.014 -5.150 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.919 2.585 -3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.731 2.889 -5.446 1.00 0.00 H new ATOM 128 N GLY A 11 5.389 0.787 -4.749 1.00 0.00 N ATOM 129 CA GLY A 11 6.730 0.912 -5.397 1.00 0.00 C ATOM 130 C GLY A 11 7.435 2.165 -4.876 1.00 0.00 C ATOM 131 O GLY A 11 8.593 2.352 -5.212 1.00 0.00 O ATOM 132 OXT GLY A 11 6.806 2.915 -4.149 1.00 0.00 O ATOM 0 H GLY A 11 5.407 0.526 -3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.332 0.028 -5.184 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.618 0.969 -6.480 1.00 0.00 H new TER 136 GLY A 11