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+ 165:sc= 0.109 (180deg=0.0429) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.0613 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.022 -1.499 -5.176 1.00 0.00 N ATOM 2 CA CYS A 1 -3.572 -1.423 -5.454 1.00 0.00 C ATOM 3 C CYS A 1 -2.865 -0.676 -4.292 1.00 0.00 C ATOM 4 O CYS A 1 -3.115 0.511 -4.054 1.00 0.00 O ATOM 5 CB CYS A 1 -3.328 -0.764 -6.826 1.00 0.00 C ATOM 6 SG CYS A 1 -4.005 -1.789 -8.177 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.529 -1.762 -6.045 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.198 -2.215 -4.442 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.361 -0.573 -4.845 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.144 -2.424 -5.509 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.791 0.222 -6.847 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.259 -0.617 -6.977 1.00 0.00 H new ATOM 0 HG CYS A 1 -3.785 -1.205 -9.317 1.00 0.00 H new ATOM 14 N GLY A 2 -1.976 -1.385 -3.577 1.00 0.00 N ATOM 15 CA GLY A 2 -1.232 -0.811 -2.431 1.00 0.00 C ATOM 16 C GLY A 2 -0.181 -1.788 -1.876 1.00 0.00 C ATOM 17 O GLY A 2 1.027 -1.553 -2.014 1.00 0.00 O ATOM 0 H GLY A 2 -1.751 -2.361 -3.769 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.741 0.111 -2.743 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.934 -0.546 -1.640 1.00 0.00 H new ATOM 21 N GLY A 3 -0.628 -2.866 -1.195 1.00 0.00 N ATOM 22 CA GLY A 3 0.315 -3.869 -0.648 1.00 0.00 C ATOM 23 C GLY A 3 1.238 -3.339 0.456 1.00 0.00 C ATOM 24 O GLY A 3 0.897 -2.437 1.228 1.00 0.00 O ATOM 0 H GLY A 3 -1.612 -3.063 -1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.257 -4.709 -0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.928 -4.255 -1.463 1.00 0.00 H new ATOM 28 N ILE A 4 2.395 -4.004 0.552 1.00 0.00 N ATOM 29 CA ILE A 4 3.500 -3.607 1.473 1.00 0.00 C ATOM 30 C ILE A 4 3.956 -2.102 1.265 1.00 0.00 C ATOM 31 O ILE A 4 4.505 -1.526 2.209 1.00 0.00 O ATOM 32 CB ILE A 4 4.683 -4.654 1.392 1.00 0.00 C ATOM 33 CG1 ILE A 4 4.294 -6.136 1.725 1.00 0.00 C ATOM 34 CG2 ILE A 4 5.879 -4.287 2.312 1.00 0.00 C ATOM 35 CD1 ILE A 4 3.735 -6.971 0.560 1.00 0.00 C ATOM 0 H ILE A 4 2.605 -4.835 -0.001 1.00 0.00 H new ATOM 0 HA ILE A 4 3.123 -3.634 2.495 1.00 0.00 H new ATOM 0 HB ILE A 4 4.961 -4.596 0.340 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.177 -6.642 2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.553 -6.124 2.524 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.659 -5.042 2.213 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.276 -3.314 2.022 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.542 -4.247 3.348 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.503 -7.976 0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.828 -6.502 0.178 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.477 -7.028 -0.236 1.00 0.00 H new ATOM 47 N ARG A 5 3.727 -1.463 0.080 1.00 0.00 N ATOM 48 CA ARG A 5 4.159 -0.053 -0.151 1.00 0.00 C ATOM 49 C ARG A 5 3.300 0.598 -1.269 1.00 0.00 C ATOM 50 O ARG A 5 3.296 0.140 -2.417 1.00 0.00 O ATOM 51 CB ARG A 5 5.681 0.005 -0.494 1.00 0.00 C ATOM 52 CG ARG A 5 6.327 1.410 -0.572 1.00 0.00 C ATOM 53 CD ARG A 5 6.417 2.145 0.781 1.00 0.00 C ATOM 54 NE ARG A 5 7.090 3.459 0.631 1.00 0.00 N ATOM 55 CZ ARG A 5 7.335 4.309 1.647 1.00 0.00 C ATOM 56 NH1 ARG A 5 7.012 4.066 2.915 1.00 0.00 N ATOM 57 NH2 ARG A 5 7.934 5.452 1.369 1.00 0.00 N ATOM 0 H ARG A 5 3.255 -1.893 -0.715 1.00 0.00 H new ATOM 0 HA ARG A 5 4.005 0.517 0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.220 -0.575 0.255 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.832 -0.492 -1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.330 1.313 -0.986 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.753 2.023 -1.267 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.416 2.290 1.187 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.965 1.532 1.496 1.00 0.00 H new ATOM 0 HE ARG A 5 7.387 3.737 -0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.550 3.192 3.165 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.227 4.754 3.637 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.197 5.669 0.408 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.134 6.118 2.115 1.00 0.00 H new ATOM 71 N GLY A 6 2.611 1.702 -0.922 1.00 0.00 N ATOM 72 CA GLY A 6 1.755 2.450 -1.874 1.00 0.00 C ATOM 73 C GLY A 6 2.530 3.230 -2.964 1.00 0.00 C ATOM 74 O GLY A 6 3.611 3.774 -2.715 1.00 0.00 O ATOM 0 H GLY A 6 2.629 2.101 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.077 1.749 -2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.138 3.152 -1.313 1.00 0.00 H new ATOM 78 N GLU A 7 1.935 3.297 -4.166 1.00 0.00 N ATOM 79 CA GLU A 7 2.542 3.986 -5.344 1.00 0.00 C ATOM 80 C GLU A 7 1.488 4.481 -6.388 1.00 0.00 C ATOM 81 O GLU A 7 1.655 5.582 -6.920 1.00 0.00 O ATOM 82 CB GLU A 7 3.618 3.064 -6.002 1.00 0.00 C ATOM 83 CG GLU A 7 4.531 3.704 -7.075 1.00 0.00 C ATOM 84 CD GLU A 7 5.478 4.784 -6.540 1.00 0.00 C ATOM 85 OE1 GLU A 7 6.557 4.434 -6.014 1.00 0.00 O ATOM 86 OE2 GLU A 7 5.143 5.984 -6.642 1.00 0.00 O ATOM 0 H GLU A 7 1.024 2.881 -4.360 1.00 0.00 H new ATOM 0 HA GLU A 7 3.024 4.891 -4.975 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.253 2.666 -5.210 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.105 2.216 -6.456 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.124 2.919 -7.545 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.905 4.140 -7.853 1.00 0.00 H new ATOM 93 N ARG A 8 0.430 3.699 -6.695 1.00 0.00 N ATOM 94 CA ARG A 8 -0.617 4.087 -7.678 1.00 0.00 C ATOM 95 C ARG A 8 -1.909 3.316 -7.277 1.00 0.00 C ATOM 96 O ARG A 8 -2.071 2.140 -7.623 1.00 0.00 O ATOM 97 CB ARG A 8 -0.152 3.785 -9.137 1.00 0.00 C ATOM 98 CG ARG A 8 -1.114 4.286 -10.243 1.00 0.00 C ATOM 99 CD ARG A 8 -0.707 3.888 -11.677 1.00 0.00 C ATOM 100 NE ARG A 8 -0.907 2.437 -11.932 1.00 0.00 N ATOM 101 CZ ARG A 8 -0.602 1.814 -13.087 1.00 0.00 C ATOM 102 NH1 ARG A 8 -0.086 2.428 -14.149 1.00 0.00 N ATOM 103 NH2 ARG A 8 -0.827 0.517 -13.168 1.00 0.00 N ATOM 0 H ARG A 8 0.274 2.784 -6.273 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.811 5.159 -7.659 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.826 4.240 -9.293 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.024 2.708 -9.247 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.112 3.897 -10.042 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.178 5.373 -10.186 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.292 4.466 -12.393 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.340 4.144 -11.841 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.303 1.874 -11.180 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.101 3.430 -14.118 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.122 1.896 -14.994 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.220 0.017 -12.371 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.608 0.014 -14.028 1.00 0.00 H new ATOM 117 N GLY A 9 -2.832 3.986 -6.555 1.00 0.00 N ATOM 118 CA GLY A 9 -4.100 3.370 -6.105 1.00 0.00 C ATOM 119 C GLY A 9 -5.196 3.405 -7.178 1.00 0.00 C ATOM 120 O GLY A 9 -5.938 4.408 -7.256 1.00 0.00 O ATOM 121 OXT GLY A 9 -5.317 2.426 -7.947 1.00 0.00 O ATOM 0 H GLY A 9 -2.722 4.959 -6.270 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.913 2.335 -5.818 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.454 3.889 -5.214 1.00 0.00 H new TER 125 GLY A 9