USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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+ 128:sc= 0.0393 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.562 -0.064 0.340 1.00 45.25 N ATOM 2 CA CYS A 1 2.279 -0.065 -0.930 1.00 72.12 C ATOM 3 C CYS A 1 2.517 1.360 -1.422 1.00 23.33 C ATOM 4 O CYS A 1 1.736 2.267 -1.134 1.00 34.41 O ATOM 5 CB CYS A 1 1.495 -0.854 -1.981 1.00 22.30 C ATOM 6 SG CYS A 1 -0.011 -0.016 -2.570 1.00 41.21 S ATOM 0 H1 CYS A 1 0.731 -0.686 0.270 1.00 45.25 H new ATOM 0 H2 CYS A 1 2.190 -0.409 1.094 1.00 45.25 H new ATOM 0 H3 CYS A 1 1.252 0.903 0.563 1.00 45.25 H new ATOM 0 HA CYS A 1 3.246 -0.543 -0.772 1.00 72.12 H new ATOM 0 HB2 CYS A 1 2.146 -1.049 -2.833 1.00 22.30 H new ATOM 0 HB3 CYS A 1 1.219 -1.822 -1.562 1.00 22.30 H new ATOM 11 N CYS A 2 3.602 1.549 -2.165 1.00 4.41 N ATOM 12 CA CYS A 2 3.945 2.863 -2.697 1.00 25.41 C ATOM 13 C CYS A 2 3.861 2.871 -4.221 1.00 4.24 C ATOM 14 O CYS A 2 4.092 1.852 -4.871 1.00 21.41 O ATOM 15 CB CYS A 2 5.352 3.265 -2.251 1.00 4.24 C ATOM 16 SG CYS A 2 5.770 2.750 -0.554 1.00 63.41 S ATOM 0 H CYS A 2 4.259 0.809 -2.413 1.00 4.41 H new ATOM 0 HA CYS A 2 3.227 3.585 -2.307 1.00 25.41 H new ATOM 0 HB2 CYS A 2 6.077 2.832 -2.940 1.00 4.24 H new ATOM 0 HB3 CYS A 2 5.449 4.348 -2.325 1.00 4.24 H new ATOM 21 N ARG A 3 3.530 4.029 -4.783 1.00 32.21 N ATOM 22 CA ARG A 3 3.414 4.170 -6.229 1.00 43.33 C ATOM 23 C ARG A 3 4.730 4.651 -6.835 1.00 73.44 C ATOM 24 O ARG A 3 5.353 3.946 -7.631 1.00 2.25 O ATOM 25 CB ARG A 3 2.292 5.149 -6.579 1.00 73.24 C ATOM 26 CG ARG A 3 0.925 4.493 -6.692 1.00 62.02 C ATOM 27 CD ARG A 3 0.261 4.816 -8.021 1.00 75.44 C ATOM 28 NE ARG A 3 -0.865 3.927 -8.300 1.00 44.35 N ATOM 29 CZ ARG A 3 -2.064 4.063 -7.745 1.00 44.22 C ATOM 30 NH1 ARG A 3 -2.292 5.047 -6.886 1.00 32.53 N ATOM 31 NH2 ARG A 3 -3.037 3.215 -8.050 1.00 32.43 N ATOM 0 H ARG A 3 3.338 4.883 -4.259 1.00 32.21 H new ATOM 0 HA ARG A 3 3.177 3.192 -6.647 1.00 43.33 H new ATOM 0 HB2 ARG A 3 2.250 5.928 -5.818 1.00 73.24 H new ATOM 0 HB3 ARG A 3 2.530 5.639 -7.523 1.00 73.24 H new ATOM 0 HG2 ARG A 3 1.029 3.413 -6.589 1.00 62.02 H new ATOM 0 HG3 ARG A 3 0.289 4.832 -5.874 1.00 62.02 H new ATOM 0 HD2 ARG A 3 -0.086 5.849 -8.011 1.00 75.44 H new ATOM 0 HD3 ARG A 3 0.995 4.734 -8.823 1.00 75.44 H new ATOM 0 HE ARG A 3 -0.722 3.160 -8.957 1.00 44.35 H new ATOM 0 HH11 ARG A 3 -1.546 5.701 -6.650 1.00 32.53 H new ATOM 0 HH12 ARG A 3 -3.214 5.150 -6.461 1.00 32.53 H new ATOM 0 HH21 ARG A 3 -2.865 2.458 -8.711 1.00 32.43 H new ATOM 0 HH22 ARG A 3 -3.957 3.320 -7.623 1.00 32.43 H new ATOM 45 N LEU A 4 5.146 5.854 -6.455 1.00 73.42 N ATOM 46 CA LEU A 4 6.387 6.429 -6.961 1.00 41.12 C ATOM 47 C LEU A 4 7.555 6.103 -6.036 1.00 63.44 C ATOM 48 O LEU A 4 8.667 5.841 -6.494 1.00 23.42 O ATOM 49 CB LEU A 4 6.247 7.945 -7.108 1.00 54.24 C ATOM 50 CG LEU A 4 5.701 8.442 -8.448 1.00 24.21 C ATOM 51 CD1 LEU A 4 4.402 7.730 -8.793 1.00 25.15 C ATOM 52 CD2 LEU A 4 5.493 9.949 -8.413 1.00 72.20 C ATOM 0 H LEU A 4 4.642 6.450 -5.798 1.00 73.42 H new ATOM 0 HA LEU A 4 6.589 5.992 -7.939 1.00 41.12 H new ATOM 0 HB2 LEU A 4 5.593 8.308 -6.315 1.00 54.24 H new ATOM 0 HB3 LEU A 4 7.225 8.397 -6.947 1.00 54.24 H new ATOM 0 HG LEU A 4 6.432 8.214 -9.223 1.00 24.21 H new ATOM 0 HD11 LEU A 4 4.029 8.097 -9.749 1.00 25.15 H new ATOM 0 HD12 LEU A 4 4.582 6.657 -8.861 1.00 25.15 H new ATOM 0 HD13 LEU A 4 3.663 7.925 -8.016 1.00 25.15 H new ATOM 0 HD21 LEU A 4 5.104 10.285 -9.374 1.00 72.20 H new ATOM 0 HD22 LEU A 4 4.782 10.200 -7.626 1.00 72.20 H new ATOM 0 HD23 LEU A 4 6.444 10.443 -8.213 1.00 72.20 H new ATOM 64 N ALA A 5 7.294 6.118 -4.733 1.00 42.34 N ATOM 65 CA ALA A 5 8.323 5.820 -3.745 1.00 34.24 C ATOM 66 C ALA A 5 8.558 4.317 -3.634 1.00 2.30 C ATOM 67 O ALA A 5 9.374 3.864 -2.830 1.00 74.23 O ATOM 68 CB ALA A 5 7.936 6.396 -2.391 1.00 2.54 C ATOM 0 H ALA A 5 6.379 6.333 -4.337 1.00 42.34 H new ATOM 0 HA ALA A 5 9.253 6.284 -4.073 1.00 34.24 H new ATOM 0 HB1 ALA A 5 8.713 6.166 -1.662 1.00 2.54 H new ATOM 0 HB2 ALA A 5 7.825 7.477 -2.474 1.00 2.54 H new ATOM 0 HB3 ALA A 5 6.992 5.958 -2.065 1.00 2.54 H new ATOM 74 N CYS A 6 7.839 3.549 -4.445 1.00 41.03 N ATOM 75 CA CYS A 6 7.968 2.097 -4.438 1.00 65.03 C ATOM 76 C CYS A 6 9.413 1.678 -4.696 1.00 41.30 C ATOM 77 O CYS A 6 9.822 0.573 -4.344 1.00 64.22 O ATOM 78 CB CYS A 6 7.050 1.477 -5.494 1.00 3.15 C ATOM 79 SG CYS A 6 7.844 1.224 -7.114 1.00 10.43 S ATOM 0 H CYS A 6 7.160 3.908 -5.116 1.00 41.03 H new ATOM 0 HA CYS A 6 7.673 1.736 -3.453 1.00 65.03 H new ATOM 0 HB2 CYS A 6 6.687 0.518 -5.126 1.00 3.15 H new ATOM 0 HB3 CYS A 6 6.179 2.119 -5.625 1.00 3.15 H new ATOM 84 N GLY A 7 10.181 2.571 -5.313 1.00 43.30 N ATOM 85 CA GLY A 7 11.571 2.277 -5.607 1.00 64.34 C ATOM 86 C GLY A 7 12.468 2.441 -4.396 1.00 71.42 C ATOM 87 O GLY A 7 13.618 1.999 -4.401 1.00 73.10 O ATOM 0 H GLY A 7 9.865 3.493 -5.614 1.00 43.30 H new ATOM 0 HA2 GLY A 7 11.652 1.256 -5.979 1.00 64.34 H new ATOM 0 HA3 GLY A 7 11.918 2.935 -6.404 1.00 64.34 H new ATOM 91 N LEU A 8 11.943 3.078 -3.356 1.00 1.52 N ATOM 92 CA LEU A 8 12.704 3.302 -2.132 1.00 24.44 C ATOM 93 C LEU A 8 12.504 2.152 -1.149 1.00 3.42 C ATOM 94 O LEU A 8 12.041 2.355 -0.027 1.00 65.21 O ATOM 95 CB LEU A 8 12.287 4.622 -1.482 1.00 3.03 C ATOM 96 CG LEU A 8 12.875 5.890 -2.101 1.00 44.31 C ATOM 97 CD1 LEU A 8 12.136 6.252 -3.380 1.00 62.11 C ATOM 98 CD2 LEU A 8 12.823 7.043 -1.109 1.00 33.55 C ATOM 0 H LEU A 8 10.993 3.449 -3.335 1.00 1.52 H new ATOM 0 HA LEU A 8 13.761 3.352 -2.395 1.00 24.44 H new ATOM 0 HB2 LEU A 8 11.200 4.694 -1.518 1.00 3.03 H new ATOM 0 HB3 LEU A 8 12.569 4.591 -0.430 1.00 3.03 H new ATOM 0 HG LEU A 8 13.919 5.698 -2.350 1.00 44.31 H new ATOM 0 HD11 LEU A 8 12.568 7.157 -3.806 1.00 62.11 H new ATOM 0 HD12 LEU A 8 12.226 5.435 -4.096 1.00 62.11 H new ATOM 0 HD13 LEU A 8 11.083 6.424 -3.156 1.00 62.11 H new ATOM 0 HD21 LEU A 8 13.246 7.937 -1.568 1.00 33.55 H new ATOM 0 HD22 LEU A 8 11.787 7.235 -0.828 1.00 33.55 H new ATOM 0 HD23 LEU A 8 13.398 6.784 -0.220 1.00 33.55 H new ATOM 110 N GLY A 9 12.859 0.945 -1.578 1.00 34.31 N ATOM 111 CA GLY A 9 12.712 -0.219 -0.723 1.00 4.30 C ATOM 112 C GLY A 9 11.264 -0.513 -0.387 1.00 71.23 C ATOM 113 O GLY A 9 10.962 -1.044 0.682 1.00 10.22 O ATOM 0 H GLY A 9 13.246 0.752 -2.502 1.00 34.31 H new ATOM 0 HA2 GLY A 9 13.150 -1.086 -1.217 1.00 4.30 H new ATOM 0 HA3 GLY A 9 13.271 -0.061 0.199 1.00 4.30 H new ATOM 117 N CYS A 10 10.364 -0.167 -1.302 1.00 1.03 N ATOM 118 CA CYS A 10 8.939 -0.395 -1.097 1.00 53.14 C ATOM 119 C CYS A 10 8.323 -1.101 -2.302 1.00 14.30 C ATOM 120 O CYS A 10 7.800 -0.457 -3.212 1.00 41.34 O ATOM 121 CB CYS A 10 8.219 0.932 -0.847 1.00 45.11 C ATOM 122 SG CYS A 10 6.406 0.789 -0.758 1.00 54.53 S ATOM 0 H CYS A 10 10.597 0.272 -2.193 1.00 1.03 H new ATOM 0 HA CYS A 10 8.821 -1.035 -0.223 1.00 53.14 H new ATOM 0 HB2 CYS A 10 8.585 1.362 0.086 1.00 45.11 H new ATOM 0 HB3 CYS A 10 8.479 1.630 -1.643 1.00 45.11 H new ATOM 127 N HIS A 11 8.387 -2.428 -2.300 1.00 25.41 N ATOM 128 CA HIS A 11 7.835 -3.222 -3.392 1.00 23.53 C ATOM 129 C HIS A 11 7.086 -4.438 -2.854 1.00 71.04 C ATOM 130 O HIS A 11 7.262 -4.849 -1.708 1.00 24.45 O ATOM 131 CB HIS A 11 8.949 -3.673 -4.337 1.00 44.52 C ATOM 132 CG HIS A 11 10.291 -3.769 -3.679 1.00 22.33 C ATOM 133 ND1 HIS A 11 11.261 -2.796 -3.799 1.00 74.14 N ATOM 134 CD2 HIS A 11 10.822 -4.731 -2.888 1.00 30.01 C ATOM 135 CE1 HIS A 11 12.330 -3.156 -3.113 1.00 4.12 C ATOM 136 NE2 HIS A 11 12.090 -4.326 -2.550 1.00 31.33 N ATOM 0 H HIS A 11 8.816 -2.977 -1.555 1.00 25.41 H new ATOM 0 HA HIS A 11 7.132 -2.597 -3.943 1.00 23.53 H new ATOM 0 HB2 HIS A 11 8.688 -4.645 -4.755 1.00 44.52 H new ATOM 0 HB3 HIS A 11 9.012 -2.974 -5.171 1.00 44.52 H new ATOM 0 HD2 HIS A 11 10.338 -5.646 -2.580 1.00 30.01 H new ATOM 0 HE1 HIS A 11 13.246 -2.590 -3.027 1.00 4.12 H new ATOM 0 HE2 HIS A 11 12.741 -4.845 -1.960 1.00 31.33 H new ATOM 159 N CYS A 13 5.255 -2.581 -6.273 1.00 74.33 N ATOM 160 CA CYS A 13 4.588 -1.296 -6.440 1.00 13.32 C ATOM 161 C CYS A 13 3.126 -1.488 -6.834 1.00 63.15 C ATOM 162 O CYS A 13 2.783 -2.493 -7.470 1.00 61.10 O ATOM 163 CB CYS A 13 5.307 -0.458 -7.498 1.00 42.44 C ATOM 164 SG CYS A 13 7.109 -0.718 -7.554 1.00 44.30 S ATOM 0 HA CYS A 13 4.622 -0.771 -5.485 1.00 13.32 H new ATOM 0 HB2 CYS A 13 4.887 -0.689 -8.477 1.00 42.44 H new ATOM 0 HB3 CYS A 13 5.109 0.597 -7.307 1.00 42.44 H new ATOM 169 N CYS A 14 2.287 -0.531 -6.458 1.00 22.24 N ATOM 170 CA CYS A 14 0.855 -0.609 -6.752 1.00 65.24 C ATOM 171 C CYS A 14 0.581 0.116 -8.078 1.00 40.41 C ATOM 172 O CYS A 14 1.014 1.252 -8.290 1.00 61.15 O ATOM 173 CB CYS A 14 0.070 0.054 -5.614 1.00 43.14 C ATOM 174 SG CYS A 14 -0.431 -1.095 -4.276 1.00 42.01 S ATOM 0 H CYS A 14 2.569 0.307 -5.950 1.00 22.24 H new ATOM 0 HA CYS A 14 0.542 -1.650 -6.839 1.00 65.24 H new ATOM 0 HB2 CYS A 14 0.678 0.851 -5.185 1.00 43.14 H new ATOM 0 HB3 CYS A 14 -0.823 0.522 -6.028 1.00 43.14 H new