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+ -115:sc= 0.0997 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.673 3.960 2.533 1.00 0.00 N ATOM 2 CA ALA A 1 -7.516 2.482 2.644 1.00 0.00 C ATOM 3 C ALA A 1 -6.032 2.101 2.579 1.00 0.00 C ATOM 4 O ALA A 1 -5.176 2.939 2.373 1.00 0.00 O ATOM 5 CB ALA A 1 -8.277 1.923 1.441 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.063 4.335 3.421 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.746 4.395 2.351 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.319 4.183 1.749 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.896 2.088 3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.213 0.835 1.444 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.323 2.226 1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.838 2.310 0.521 1.00 0.00 H new ATOM 13 N CYS A 2 -5.721 0.843 2.743 1.00 0.00 N ATOM 14 CA CYS A 2 -4.297 0.408 2.673 1.00 0.00 C ATOM 15 C CYS A 2 -4.202 -0.900 1.909 1.00 0.00 C ATOM 16 O CYS A 2 -4.348 -1.978 2.456 1.00 0.00 O ATOM 17 CB CYS A 2 -3.822 0.231 4.122 1.00 0.00 C ATOM 18 SG CYS A 2 -2.270 -0.732 4.176 1.00 0.00 S ATOM 0 H CYS A 2 -6.393 0.097 2.923 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.676 1.138 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.667 1.207 4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.592 -0.276 4.703 1.00 0.00 H new ATOM 23 N ASP A 3 -3.905 -0.805 0.663 1.00 0.00 N ATOM 24 CA ASP A 3 -3.732 -2.018 -0.154 1.00 0.00 C ATOM 25 C ASP A 3 -2.237 -2.192 -0.270 1.00 0.00 C ATOM 26 O ASP A 3 -1.632 -3.024 0.379 1.00 0.00 O ATOM 27 CB ASP A 3 -4.371 -1.688 -1.510 1.00 0.00 C ATOM 28 CG ASP A 3 -5.887 -1.859 -1.419 1.00 0.00 C ATOM 29 OD1 ASP A 3 -6.322 -2.962 -1.132 1.00 0.00 O ATOM 30 OD2 ASP A 3 -6.590 -0.885 -1.636 1.00 0.00 O ATOM 0 H ASP A 3 -3.772 0.075 0.164 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.182 -2.927 0.245 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.127 -0.666 -1.799 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.967 -2.342 -2.282 1.00 0.00 H new ATOM 35 N CYS A 4 -1.632 -1.358 -1.039 1.00 0.00 N ATOM 36 CA CYS A 4 -0.173 -1.382 -1.164 1.00 0.00 C ATOM 37 C CYS A 4 0.311 0.038 -1.479 1.00 0.00 C ATOM 38 O CYS A 4 1.184 0.235 -2.301 1.00 0.00 O ATOM 39 CB CYS A 4 0.110 -2.367 -2.285 1.00 0.00 C ATOM 40 SG CYS A 4 -0.668 -1.828 -3.824 1.00 0.00 S ATOM 0 H CYS A 4 -2.099 -0.645 -1.599 1.00 0.00 H new ATOM 0 HA CYS A 4 0.348 -1.692 -0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.186 -2.461 -2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.262 -3.354 -2.010 1.00 0.00 H new ATOM 45 N ARG A 5 -0.282 1.039 -0.859 1.00 0.00 N ATOM 46 CA ARG A 5 0.137 2.442 -1.168 1.00 0.00 C ATOM 47 C ARG A 5 0.048 3.395 0.032 1.00 0.00 C ATOM 48 O ARG A 5 0.893 4.254 0.203 1.00 0.00 O ATOM 49 CB ARG A 5 -0.801 2.902 -2.289 1.00 0.00 C ATOM 50 CG ARG A 5 -2.245 2.954 -1.775 1.00 0.00 C ATOM 51 CD ARG A 5 -3.173 3.453 -2.886 1.00 0.00 C ATOM 52 NE ARG A 5 -4.092 2.314 -3.160 1.00 0.00 N ATOM 53 CZ ARG A 5 -3.788 1.439 -4.078 1.00 0.00 C ATOM 54 NH1 ARG A 5 -2.732 0.686 -3.937 1.00 0.00 N ATOM 55 NH2 ARG A 5 -4.542 1.315 -5.135 1.00 0.00 N ATOM 0 H ARG A 5 -1.024 0.944 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 5 1.189 2.460 -1.452 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.498 3.886 -2.647 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.732 2.219 -3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.559 1.964 -1.444 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.309 3.615 -0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.725 4.339 -2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.609 3.729 -3.777 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.958 2.218 -2.630 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.144 0.782 -3.109 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.494 0.002 -4.655 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.369 1.902 -5.243 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.305 0.631 -5.853 1.00 0.00 H new ATOM 69 N GLY A 6 -0.946 3.270 0.854 1.00 0.00 N ATOM 70 CA GLY A 6 -1.060 4.202 2.023 1.00 0.00 C ATOM 71 C GLY A 6 0.016 3.831 3.037 1.00 0.00 C ATOM 72 O GLY A 6 1.163 4.208 2.901 1.00 0.00 O ATOM 0 H GLY A 6 -1.685 2.571 0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.936 5.235 1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.049 4.126 2.474 1.00 0.00 H new ATOM 76 N ASP A 7 -0.328 3.058 4.025 1.00 0.00 N ATOM 77 CA ASP A 7 0.694 2.621 5.017 1.00 0.00 C ATOM 78 C ASP A 7 1.196 1.242 4.592 1.00 0.00 C ATOM 79 O ASP A 7 1.609 0.431 5.398 1.00 0.00 O ATOM 80 CB ASP A 7 -0.036 2.558 6.364 1.00 0.00 C ATOM 81 CG ASP A 7 -1.208 1.577 6.283 1.00 0.00 C ATOM 82 OD1 ASP A 7 -0.976 0.393 6.461 1.00 0.00 O ATOM 83 OD2 ASP A 7 -2.316 2.029 6.047 1.00 0.00 O ATOM 0 H ASP A 7 -1.272 2.709 4.190 1.00 0.00 H new ATOM 0 HA ASP A 7 1.552 3.290 5.084 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.656 2.246 7.147 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.400 3.549 6.636 1.00 0.00 H new ATOM 88 N CYS A 8 1.153 0.985 3.308 1.00 0.00 N ATOM 89 CA CYS A 8 1.604 -0.306 2.761 1.00 0.00 C ATOM 90 C CYS A 8 2.275 0.003 1.423 1.00 0.00 C ATOM 91 O CYS A 8 2.173 1.112 0.935 1.00 0.00 O ATOM 92 CB CYS A 8 0.322 -1.153 2.588 1.00 0.00 C ATOM 93 SG CYS A 8 -1.175 -0.101 2.587 1.00 0.00 S ATOM 0 H CYS A 8 0.812 1.643 2.607 1.00 0.00 H new ATOM 0 HA CYS A 8 2.313 -0.847 3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.377 -1.712 1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.255 -1.884 3.394 1.00 0.00 H new ATOM 98 N PHE A 9 2.986 -0.916 0.833 1.00 0.00 N ATOM 99 CA PHE A 9 3.653 -0.573 -0.459 1.00 0.00 C ATOM 100 C PHE A 9 3.527 -1.693 -1.496 1.00 0.00 C ATOM 101 O PHE A 9 3.782 -2.852 -1.232 1.00 0.00 O ATOM 102 CB PHE A 9 5.122 -0.313 -0.103 1.00 0.00 C ATOM 103 CG PHE A 9 5.738 -1.544 0.523 1.00 0.00 C ATOM 104 CD1 PHE A 9 5.508 -1.833 1.873 1.00 0.00 C ATOM 105 CD2 PHE A 9 6.545 -2.391 -0.246 1.00 0.00 C ATOM 106 CE1 PHE A 9 6.085 -2.969 2.454 1.00 0.00 C ATOM 107 CE2 PHE A 9 7.122 -3.525 0.336 1.00 0.00 C ATOM 108 CZ PHE A 9 6.892 -3.815 1.686 1.00 0.00 C ATOM 0 H PHE A 9 3.134 -1.865 1.175 1.00 0.00 H new ATOM 0 HA PHE A 9 3.182 0.295 -0.920 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.677 -0.037 -1.000 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.192 0.528 0.587 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.886 -1.180 2.467 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.722 -2.169 -1.288 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.907 -3.192 3.496 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.746 -4.177 -0.257 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.337 -4.691 2.134 1.00 0.00 H new ATOM 118 N CYS A 10 3.123 -1.326 -2.683 1.00 0.00 N ATOM 119 CA CYS A 10 2.953 -2.327 -3.787 1.00 0.00 C ATOM 120 C CYS A 10 4.313 -2.733 -4.366 1.00 0.00 C ATOM 121 O CYS A 10 4.407 -3.627 -5.185 1.00 0.00 O ATOM 122 CB CYS A 10 2.141 -1.586 -4.860 1.00 0.00 C ATOM 123 SG CYS A 10 0.615 -2.483 -5.232 1.00 0.00 S ATOM 0 H CYS A 10 2.900 -0.365 -2.942 1.00 0.00 H new ATOM 0 HA CYS A 10 2.467 -3.238 -3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.903 -0.580 -4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.737 -1.479 -5.766 1.00 0.00 H new ATOM 128 N GLY A 11 5.361 -2.097 -3.935 1.00 0.00 N ATOM 129 CA GLY A 11 6.718 -2.449 -4.445 1.00 0.00 C ATOM 130 C GLY A 11 6.749 -2.310 -5.968 1.00 0.00 C ATOM 131 O GLY A 11 6.988 -1.210 -6.439 1.00 0.00 O ATOM 132 OXT GLY A 11 6.529 -3.305 -6.638 1.00 0.00 O ATOM 0 H GLY A 11 5.340 -1.344 -3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.466 -1.796 -3.995 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.971 -3.470 -4.158 1.00 0.00 H new TER 136 GLY A 11