USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 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+ -117:sc= 0.111 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.642 -3.626 -2.326 1.00 0.00 N ATOM 2 CA ALA A 1 4.286 -2.282 -2.362 1.00 0.00 C ATOM 3 C ALA A 1 3.771 -1.418 -1.209 1.00 0.00 C ATOM 4 O ALA A 1 2.991 -1.857 -0.392 1.00 0.00 O ATOM 5 CB ALA A 1 3.877 -1.680 -3.708 1.00 0.00 C ATOM 0 H1 ALA A 1 4.368 -4.355 -2.169 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.947 -3.657 -1.553 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.161 -3.805 -3.231 1.00 0.00 H new ATOM 0 HA ALA A 1 5.369 -2.341 -2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.314 -0.686 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.235 -2.318 -4.516 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.791 -1.606 -3.758 1.00 0.00 H new ATOM 13 N CYS A 2 4.206 -0.192 -1.146 1.00 0.00 N ATOM 14 CA CYS A 2 3.754 0.732 -0.066 1.00 0.00 C ATOM 15 C CYS A 2 3.554 2.117 -0.671 1.00 0.00 C ATOM 16 O CYS A 2 4.398 2.983 -0.543 1.00 0.00 O ATOM 17 CB CYS A 2 4.895 0.748 0.952 1.00 0.00 C ATOM 18 SG CYS A 2 4.582 -0.495 2.230 1.00 0.00 S ATOM 0 H CYS A 2 4.866 0.217 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 2 2.817 0.426 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.843 0.543 0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.979 1.736 1.404 1.00 0.00 H new ATOM 23 N ASP A 3 2.456 2.333 -1.344 1.00 0.00 N ATOM 24 CA ASP A 3 2.239 3.674 -1.971 1.00 0.00 C ATOM 25 C ASP A 3 0.844 4.196 -1.686 1.00 0.00 C ATOM 26 O ASP A 3 0.673 5.198 -1.022 1.00 0.00 O ATOM 27 CB ASP A 3 2.431 3.451 -3.467 1.00 0.00 C ATOM 28 CG ASP A 3 3.918 3.253 -3.760 1.00 0.00 C ATOM 29 OD1 ASP A 3 4.709 4.021 -3.239 1.00 0.00 O ATOM 30 OD2 ASP A 3 4.240 2.336 -4.496 1.00 0.00 O ATOM 0 H ASP A 3 1.709 1.653 -1.487 1.00 0.00 H new ATOM 0 HA ASP A 3 2.930 4.417 -1.573 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.865 2.578 -3.792 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.049 4.305 -4.026 1.00 0.00 H new ATOM 35 N CYS A 4 -0.146 3.525 -2.185 1.00 0.00 N ATOM 36 CA CYS A 4 -1.555 3.968 -1.942 1.00 0.00 C ATOM 37 C CYS A 4 -1.766 4.142 -0.430 1.00 0.00 C ATOM 38 O CYS A 4 -1.232 5.055 0.167 1.00 0.00 O ATOM 39 CB CYS A 4 -2.455 2.854 -2.505 1.00 0.00 C ATOM 40 SG CYS A 4 -1.999 2.471 -4.217 1.00 0.00 S ATOM 0 H CYS A 4 -0.049 2.684 -2.754 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.785 4.920 -2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.364 1.959 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.499 3.165 -2.462 1.00 0.00 H new ATOM 45 N ARG A 5 -2.514 3.282 0.210 1.00 0.00 N ATOM 46 CA ARG A 5 -2.699 3.442 1.676 1.00 0.00 C ATOM 47 C ARG A 5 -2.983 2.091 2.318 1.00 0.00 C ATOM 48 O ARG A 5 -2.129 1.479 2.930 1.00 0.00 O ATOM 49 CB ARG A 5 -3.891 4.390 1.831 1.00 0.00 C ATOM 50 CG ARG A 5 -3.391 5.807 2.119 1.00 0.00 C ATOM 51 CD ARG A 5 -4.555 6.670 2.615 1.00 0.00 C ATOM 52 NE ARG A 5 -3.922 7.919 3.131 1.00 0.00 N ATOM 53 CZ ARG A 5 -3.731 8.079 4.415 1.00 0.00 C ATOM 54 NH1 ARG A 5 -2.679 7.563 4.990 1.00 0.00 N ATOM 55 NH2 ARG A 5 -4.588 8.764 5.123 1.00 0.00 N ATOM 0 H ARG A 5 -2.996 2.489 -0.213 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.810 3.839 2.166 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.493 4.384 0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.535 4.050 2.642 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.600 5.779 2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.961 6.242 1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.256 6.887 1.809 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.117 6.161 3.398 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.637 8.651 2.480 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.004 7.034 4.438 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.532 7.689 5.991 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.407 9.175 4.675 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.438 8.888 6.124 1.00 0.00 H new ATOM 69 N GLY A 6 -4.184 1.631 2.171 1.00 0.00 N ATOM 70 CA GLY A 6 -4.571 0.314 2.751 1.00 0.00 C ATOM 71 C GLY A 6 -4.719 -0.708 1.620 1.00 0.00 C ATOM 72 O GLY A 6 -5.217 -1.798 1.822 1.00 0.00 O ATOM 0 H GLY A 6 -4.929 2.113 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.816 -0.020 3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.508 0.406 3.300 1.00 0.00 H new ATOM 76 N ASP A 7 -4.282 -0.370 0.429 1.00 0.00 N ATOM 77 CA ASP A 7 -4.393 -1.332 -0.706 1.00 0.00 C ATOM 78 C ASP A 7 -3.006 -1.652 -1.244 1.00 0.00 C ATOM 79 O ASP A 7 -2.653 -2.799 -1.446 1.00 0.00 O ATOM 80 CB ASP A 7 -5.249 -0.621 -1.759 1.00 0.00 C ATOM 81 CG ASP A 7 -6.676 -0.457 -1.230 1.00 0.00 C ATOM 82 OD1 ASP A 7 -6.915 0.503 -0.515 1.00 0.00 O ATOM 83 OD2 ASP A 7 -7.504 -1.295 -1.544 1.00 0.00 O ATOM 0 H ASP A 7 -3.856 0.527 0.198 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.843 -2.280 -0.411 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.822 0.354 -1.992 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.257 -1.195 -2.685 1.00 0.00 H new ATOM 88 N CYS A 8 -2.202 -0.653 -1.440 1.00 0.00 N ATOM 89 CA CYS A 8 -0.820 -0.901 -1.917 1.00 0.00 C ATOM 90 C CYS A 8 0.066 -1.064 -0.687 1.00 0.00 C ATOM 91 O CYS A 8 1.086 -0.424 -0.550 1.00 0.00 O ATOM 92 CB CYS A 8 -0.433 0.344 -2.715 1.00 0.00 C ATOM 93 SG CYS A 8 -1.513 0.507 -4.161 1.00 0.00 S ATOM 0 H CYS A 8 -2.442 0.327 -1.290 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.720 -1.793 -2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.516 1.230 -2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.607 0.275 -3.033 1.00 0.00 H new ATOM 98 N PHE A 9 -0.362 -1.896 0.227 1.00 0.00 N ATOM 99 CA PHE A 9 0.394 -2.101 1.495 1.00 0.00 C ATOM 100 C PHE A 9 1.484 -3.170 1.333 1.00 0.00 C ATOM 101 O PHE A 9 1.477 -3.944 0.395 1.00 0.00 O ATOM 102 CB PHE A 9 -0.656 -2.551 2.521 1.00 0.00 C ATOM 103 CG PHE A 9 -1.368 -3.805 2.052 1.00 0.00 C ATOM 104 CD1 PHE A 9 -0.727 -5.047 2.123 1.00 0.00 C ATOM 105 CD2 PHE A 9 -2.677 -3.722 1.562 1.00 0.00 C ATOM 106 CE1 PHE A 9 -1.396 -6.205 1.704 1.00 0.00 C ATOM 107 CE2 PHE A 9 -3.343 -4.878 1.141 1.00 0.00 C ATOM 108 CZ PHE A 9 -2.703 -6.120 1.212 1.00 0.00 C ATOM 0 H PHE A 9 -1.215 -2.449 0.146 1.00 0.00 H new ATOM 0 HA PHE A 9 0.908 -1.191 1.803 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.175 -2.738 3.481 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.382 -1.753 2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.283 -5.113 2.500 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.173 -2.764 1.509 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.902 -7.164 1.761 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.352 -4.812 0.761 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.217 -7.012 0.887 1.00 0.00 H new ATOM 118 N CYS A 10 2.428 -3.205 2.243 1.00 0.00 N ATOM 119 CA CYS A 10 3.528 -4.216 2.152 1.00 0.00 C ATOM 120 C CYS A 10 3.240 -5.410 3.067 1.00 0.00 C ATOM 121 O CYS A 10 3.969 -6.382 3.086 1.00 0.00 O ATOM 122 CB CYS A 10 4.789 -3.485 2.623 1.00 0.00 C ATOM 123 SG CYS A 10 5.253 -2.218 1.418 1.00 0.00 S ATOM 0 H CYS A 10 2.484 -2.577 3.045 1.00 0.00 H new ATOM 0 HA CYS A 10 3.632 -4.607 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.612 -3.026 3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.606 -4.196 2.749 1.00 0.00 H new ATOM 128 N GLY A 11 2.184 -5.339 3.825 1.00 0.00 N ATOM 129 CA GLY A 11 1.839 -6.463 4.743 1.00 0.00 C ATOM 130 C GLY A 11 1.112 -5.915 5.971 1.00 0.00 C ATOM 131 O GLY A 11 0.865 -4.720 6.004 1.00 0.00 O ATOM 132 OXT GLY A 11 0.814 -6.698 6.857 1.00 0.00 O ATOM 0 H GLY A 11 1.540 -4.548 3.850 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.208 -7.187 4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.744 -6.988 5.048 1.00 0.00 H new TER 136 GLY A 11