USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 CYS N :NH3+ 160:sc= 0.179 (180deg=0.0709) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.0859 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.407 3.336 -1.699 1.00 0.00 N ATOM 2 CA CYS A 1 -1.898 2.128 -1.003 1.00 0.00 C ATOM 3 C CYS A 1 -1.898 0.931 -1.987 1.00 0.00 C ATOM 4 O CYS A 1 -2.672 0.909 -2.951 1.00 0.00 O ATOM 5 CB CYS A 1 -3.296 2.392 -0.405 1.00 0.00 C ATOM 6 SG CYS A 1 -3.217 3.720 0.843 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.713 4.184 -1.181 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.368 3.313 -1.743 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.794 3.362 -2.664 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.236 1.879 -0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.990 2.671 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.681 1.480 0.050 1.00 0.00 H new ATOM 0 HG CYS A 1 -4.404 3.928 1.332 1.00 0.00 H new ATOM 14 N GLY A 2 -1.035 -0.067 -1.734 1.00 0.00 N ATOM 15 CA GLY A 2 -0.939 -1.263 -2.598 1.00 0.00 C ATOM 16 C GLY A 2 0.061 -2.277 -2.023 1.00 0.00 C ATOM 17 O GLY A 2 1.272 -2.071 -2.125 1.00 0.00 O ATOM 0 H GLY A 2 -0.394 -0.073 -0.941 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.920 -1.728 -2.692 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.628 -0.968 -3.600 1.00 0.00 H new ATOM 21 N GLY A 3 -0.442 -3.371 -1.430 1.00 0.00 N ATOM 22 CA GLY A 3 0.407 -4.430 -0.826 1.00 0.00 C ATOM 23 C GLY A 3 0.918 -4.074 0.578 1.00 0.00 C ATOM 24 O GLY A 3 0.227 -4.147 1.597 1.00 0.00 O ATOM 0 H GLY A 3 -1.443 -3.553 -1.352 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.164 -5.357 -0.773 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.260 -4.618 -1.478 1.00 0.00 H new ATOM 28 N ILE A 4 2.151 -3.616 0.514 1.00 0.00 N ATOM 29 CA ILE A 4 2.953 -3.067 1.635 1.00 0.00 C ATOM 30 C ILE A 4 3.495 -1.643 1.216 1.00 0.00 C ATOM 31 O ILE A 4 3.842 -0.866 2.108 1.00 0.00 O ATOM 32 CB ILE A 4 4.047 -4.089 2.113 1.00 0.00 C ATOM 33 CG1 ILE A 4 4.657 -3.683 3.487 1.00 0.00 C ATOM 34 CG2 ILE A 4 5.154 -4.376 1.062 1.00 0.00 C ATOM 35 CD1 ILE A 4 5.417 -4.794 4.231 1.00 0.00 C ATOM 0 H ILE A 4 2.668 -3.608 -0.365 1.00 0.00 H new ATOM 0 HA ILE A 4 2.336 -2.920 2.522 1.00 0.00 H new ATOM 0 HB ILE A 4 3.516 -5.033 2.241 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.337 -2.845 3.329 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.853 -3.324 4.130 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.868 -5.091 1.472 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.702 -4.791 0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.670 -3.448 0.815 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.800 -4.404 5.174 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.742 -5.626 4.430 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.249 -5.140 3.617 1.00 0.00 H new ATOM 47 N ARG A 5 3.542 -1.292 -0.102 1.00 0.00 N ATOM 48 CA ARG A 5 4.057 0.023 -0.591 1.00 0.00 C ATOM 49 C ARG A 5 3.405 0.389 -1.962 1.00 0.00 C ATOM 50 O ARG A 5 2.652 1.366 -2.020 1.00 0.00 O ATOM 51 CB ARG A 5 5.618 0.112 -0.674 1.00 0.00 C ATOM 52 CG ARG A 5 6.412 0.098 0.655 1.00 0.00 C ATOM 53 CD ARG A 5 7.944 0.222 0.504 1.00 0.00 C ATOM 54 NE ARG A 5 8.396 1.573 0.069 1.00 0.00 N ATOM 55 CZ ARG A 5 8.835 1.885 -1.166 1.00 0.00 C ATOM 56 NH1 ARG A 5 8.907 1.022 -2.176 1.00 0.00 N ATOM 57 NH2 ARG A 5 9.217 3.128 -1.390 1.00 0.00 N ATOM 0 H ARG A 5 3.226 -1.908 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 5 3.765 0.756 0.161 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.969 -0.721 -1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.874 1.027 -1.208 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.057 0.916 1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.188 -0.828 1.184 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.415 -0.019 1.457 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.290 -0.517 -0.219 1.00 0.00 H new ATOM 0 HE ARG A 5 8.371 2.322 0.761 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.619 0.053 -2.040 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.250 1.329 -3.086 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.174 3.818 -0.640 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.555 3.399 -2.313 1.00 0.00 H new ATOM 71 N GLY A 6 3.689 -0.363 -3.048 1.00 0.00 N ATOM 72 CA GLY A 6 3.123 -0.093 -4.390 1.00 0.00 C ATOM 73 C GLY A 6 2.961 -1.410 -5.166 1.00 0.00 C ATOM 74 O GLY A 6 3.925 -1.915 -5.747 1.00 0.00 O ATOM 0 H GLY A 6 4.313 -1.169 -3.021 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.157 0.403 -4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.776 0.585 -4.940 1.00 0.00 H new ATOM 78 N GLU A 7 1.728 -1.939 -5.179 1.00 0.00 N ATOM 79 CA GLU A 7 1.388 -3.218 -5.855 1.00 0.00 C ATOM 80 C GLU A 7 -0.136 -3.167 -6.165 1.00 0.00 C ATOM 81 O GLU A 7 -0.973 -3.361 -5.276 1.00 0.00 O ATOM 82 CB GLU A 7 1.784 -4.417 -4.943 1.00 0.00 C ATOM 83 CG GLU A 7 1.590 -5.814 -5.571 1.00 0.00 C ATOM 84 CD GLU A 7 1.975 -6.940 -4.611 1.00 0.00 C ATOM 85 OE1 GLU A 7 1.148 -7.305 -3.745 1.00 0.00 O ATOM 86 OE2 GLU A 7 3.106 -7.464 -4.715 1.00 0.00 O ATOM 0 H GLU A 7 0.930 -1.497 -4.722 1.00 0.00 H new ATOM 0 HA GLU A 7 1.938 -3.355 -6.786 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.830 -4.306 -4.659 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.197 -4.364 -4.026 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.549 -5.934 -5.870 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.192 -5.890 -6.476 1.00 0.00 H new ATOM 93 N ARG A 8 -0.475 -2.920 -7.443 1.00 0.00 N ATOM 94 CA ARG A 8 -1.882 -2.824 -7.921 1.00 0.00 C ATOM 95 C ARG A 8 -1.860 -3.233 -9.424 1.00 0.00 C ATOM 96 O ARG A 8 -1.565 -2.411 -10.301 1.00 0.00 O ATOM 97 CB ARG A 8 -2.478 -1.390 -7.747 1.00 0.00 C ATOM 98 CG ARG A 8 -2.902 -0.999 -6.311 1.00 0.00 C ATOM 99 CD ARG A 8 -3.477 0.424 -6.169 1.00 0.00 C ATOM 100 NE ARG A 8 -2.413 1.460 -6.235 1.00 0.00 N ATOM 101 CZ ARG A 8 -2.565 2.741 -5.847 1.00 0.00 C ATOM 102 NH1 ARG A 8 -3.702 3.247 -5.378 1.00 0.00 N ATOM 103 NH2 ARG A 8 -1.521 3.542 -5.939 1.00 0.00 N ATOM 0 H ARG A 8 0.214 -2.780 -8.181 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.523 -3.479 -7.330 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.740 -0.667 -8.096 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.347 -1.298 -8.398 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.647 -1.713 -5.961 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.037 -1.093 -5.654 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.206 0.602 -6.959 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.008 0.508 -5.221 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.502 1.181 -6.600 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.528 2.654 -5.295 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.748 4.228 -5.102 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.634 3.185 -6.295 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.600 4.518 -5.654 1.00 0.00 H new ATOM 117 N GLY A 9 -2.152 -4.518 -9.716 1.00 0.00 N ATOM 118 CA GLY A 9 -2.166 -5.040 -11.101 1.00 0.00 C ATOM 119 C GLY A 9 -0.803 -5.606 -11.518 1.00 0.00 C ATOM 120 O GLY A 9 -0.558 -6.815 -11.305 1.00 0.00 O ATOM 121 OXT GLY A 9 0.027 -4.843 -12.059 1.00 0.00 O ATOM 0 H GLY A 9 -2.382 -5.216 -9.009 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.923 -5.819 -11.187 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.451 -4.242 -11.786 1.00 0.00 H new TER 125 GLY A 9