USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 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 31 HIS : no HE2:sc= -10.6! C(o=-11!,f=-14!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.339 9.903 -2.383 1.00 0.00 N ATOM 40 CA VAL A 20 -10.631 9.278 -2.654 1.00 0.00 C ATOM 41 C VAL A 20 -10.682 7.862 -2.082 1.00 0.00 C ATOM 42 O VAL A 20 -9.655 7.187 -1.989 1.00 0.00 O ATOM 43 CB VAL A 20 -10.913 9.222 -4.169 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.366 10.581 -4.681 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.682 8.745 -4.923 1.00 0.00 C ATOM 0 HA VAL A 20 -11.394 9.889 -2.172 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.718 8.508 -4.343 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.560 10.520 -5.752 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.278 10.879 -4.164 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.585 11.319 -4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.899 8.712 -5.991 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.856 9.432 -4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.407 7.748 -4.577 1.00 0.00 H new ATOM 55 N PRO A 21 -11.878 7.385 -1.692 1.00 0.00 N ATOM 56 CA PRO A 21 -12.048 6.045 -1.133 1.00 0.00 C ATOM 57 C PRO A 21 -11.151 5.012 -1.810 1.00 0.00 C ATOM 58 O PRO A 21 -10.815 3.986 -1.220 1.00 0.00 O ATOM 59 CB PRO A 21 -13.520 5.755 -1.413 1.00 0.00 C ATOM 60 CG PRO A 21 -14.182 7.088 -1.311 1.00 0.00 C ATOM 61 CD PRO A 21 -13.164 8.110 -1.765 1.00 0.00 C ATOM 0 HA PRO A 21 -11.776 5.993 -0.079 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.658 5.316 -2.401 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.931 5.050 -0.691 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -15.075 7.126 -1.935 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.500 7.286 -0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.370 8.457 -2.777 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.165 8.989 -1.120 1.00 0.00 H new ATOM 69 N ALA A 22 -10.765 5.292 -3.051 1.00 0.00 N ATOM 70 CA ALA A 22 -9.906 4.386 -3.805 1.00 0.00 C ATOM 71 C ALA A 22 -8.475 4.429 -3.282 1.00 0.00 C ATOM 72 O ALA A 22 -7.921 3.408 -2.876 1.00 0.00 O ATOM 73 CB ALA A 22 -9.940 4.737 -5.285 1.00 0.00 C ATOM 0 H ALA A 22 -11.033 6.137 -3.555 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.283 3.372 -3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.295 4.053 -5.836 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.961 4.651 -5.656 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.589 5.759 -5.425 1.00 0.00 H new ATOM 79 N GLU A 23 -7.883 5.621 -3.293 1.00 0.00 N ATOM 80 CA GLU A 23 -6.514 5.808 -2.818 1.00 0.00 C ATOM 81 C GLU A 23 -6.489 6.702 -1.581 1.00 0.00 C ATOM 82 O GLU A 23 -7.268 7.649 -1.470 1.00 0.00 O ATOM 83 CB GLU A 23 -5.647 6.418 -3.924 1.00 0.00 C ATOM 84 CG GLU A 23 -6.346 7.514 -4.711 1.00 0.00 C ATOM 85 CD GLU A 23 -5.461 8.118 -5.782 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.280 8.402 -5.487 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.947 8.308 -6.918 1.00 0.00 O ATOM 0 H GLU A 23 -8.331 6.474 -3.627 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.110 4.832 -2.548 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.739 6.825 -3.479 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.340 5.629 -4.610 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.244 7.107 -5.175 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.668 8.299 -4.026 1.00 0.00 H new ATOM 94 N CYS A 24 -5.587 6.392 -0.655 1.00 0.00 N ATOM 95 CA CYS A 24 -5.451 7.160 0.579 1.00 0.00 C ATOM 96 C CYS A 24 -4.284 8.139 0.479 1.00 0.00 C ATOM 97 O CYS A 24 -3.599 8.200 -0.541 1.00 0.00 O ATOM 98 CB CYS A 24 -5.242 6.219 1.767 1.00 0.00 C ATOM 99 SG CYS A 24 -6.679 5.162 2.144 1.00 0.00 S ATOM 0 H CYS A 24 -4.936 5.611 -0.736 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.369 7.728 0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.380 5.583 1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.001 6.813 2.649 1.00 0.00 H new ATOM 104 N PHE A 25 -4.066 8.904 1.544 1.00 0.00 N ATOM 105 CA PHE A 25 -2.983 9.881 1.574 1.00 0.00 C ATOM 106 C PHE A 25 -1.642 9.206 1.847 1.00 0.00 C ATOM 107 O PHE A 25 -1.592 8.093 2.372 1.00 0.00 O ATOM 108 CB PHE A 25 -3.257 10.945 2.640 1.00 0.00 C ATOM 109 CG PHE A 25 -2.281 12.090 2.612 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.249 12.958 1.531 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.399 12.300 3.661 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.356 14.012 1.499 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.505 13.353 3.634 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.483 14.210 2.551 1.00 0.00 C ATOM 0 H PHE A 25 -4.624 8.866 2.397 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.934 10.358 0.595 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.266 11.335 2.502 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.228 10.477 3.624 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.929 12.809 0.705 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.411 11.632 4.510 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.341 14.681 0.651 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.176 13.506 4.458 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.215 15.033 2.527 1.00 0.00 H new ATOM 124 N ASP A 26 -0.558 9.886 1.486 1.00 0.00 N ATOM 125 CA ASP A 26 0.786 9.355 1.690 1.00 0.00 C ATOM 126 C ASP A 26 1.808 10.484 1.783 1.00 0.00 C ATOM 127 O ASP A 26 1.837 11.379 0.940 1.00 0.00 O ATOM 128 CB ASP A 26 1.160 8.405 0.552 1.00 0.00 C ATOM 129 CG ASP A 26 2.569 7.861 0.691 1.00 0.00 C ATOM 130 OD1 ASP A 26 3.493 8.663 0.937 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.746 6.632 0.555 1.00 0.00 O ATOM 0 H ASP A 26 -0.584 10.808 1.050 1.00 0.00 H new ATOM 0 HA ASP A 26 0.793 8.804 2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.454 7.575 0.529 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.068 8.929 -0.400 1.00 0.00 H new ATOM 136 N LEU A 27 2.644 10.435 2.816 1.00 0.00 N ATOM 137 CA LEU A 27 3.668 11.453 3.024 1.00 0.00 C ATOM 138 C LEU A 27 4.955 11.097 2.285 1.00 0.00 C ATOM 139 O LEU A 27 5.601 11.960 1.691 1.00 0.00 O ATOM 140 CB LEU A 27 3.957 11.618 4.518 1.00 0.00 C ATOM 141 CG LEU A 27 2.821 12.241 5.333 1.00 0.00 C ATOM 142 CD1 LEU A 27 1.639 11.287 5.421 1.00 0.00 C ATOM 143 CD2 LEU A 27 3.311 12.616 6.724 1.00 0.00 C ATOM 0 H LEU A 27 2.632 9.700 3.523 1.00 0.00 H new ATOM 0 HA LEU A 27 3.291 12.394 2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.190 10.639 4.938 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.848 12.235 4.634 1.00 0.00 H new ATOM 0 HG LEU A 27 2.490 13.148 4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.842 11.748 6.004 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.274 11.067 4.418 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.953 10.362 5.904 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.492 13.058 7.291 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.668 11.723 7.237 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.125 13.336 6.641 1.00 0.00 H new ATOM 155 N LEU A 28 5.323 9.820 2.330 1.00 0.00 N ATOM 156 CA LEU A 28 6.535 9.349 1.667 1.00 0.00 C ATOM 157 C LEU A 28 6.650 9.927 0.259 1.00 0.00 C ATOM 158 O LEU A 28 7.699 10.444 -0.126 1.00 0.00 O ATOM 159 CB LEU A 28 6.546 7.820 1.604 1.00 0.00 C ATOM 160 CG LEU A 28 6.699 7.112 2.953 1.00 0.00 C ATOM 161 CD1 LEU A 28 8.035 7.459 3.594 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.549 7.477 3.880 1.00 0.00 C ATOM 0 H LEU A 28 4.800 9.093 2.818 1.00 0.00 H new ATOM 0 HA LEU A 28 7.391 9.690 2.250 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.619 7.485 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.361 7.505 0.952 1.00 0.00 H new ATOM 0 HG LEU A 28 6.673 6.036 2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.123 6.946 4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.846 7.145 2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.094 8.536 3.753 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.674 6.965 4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.542 8.554 4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.606 7.174 3.426 1.00 0.00 H new ATOM 174 N VAL A 29 5.565 9.833 -0.504 1.00 0.00 N ATOM 175 CA VAL A 29 5.539 10.341 -1.873 1.00 0.00 C ATOM 176 C VAL A 29 4.857 11.707 -1.939 1.00 0.00 C ATOM 177 O VAL A 29 4.810 12.338 -2.995 1.00 0.00 O ATOM 178 CB VAL A 29 4.816 9.355 -2.816 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.803 8.367 -3.421 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.716 8.618 -2.066 1.00 0.00 C ATOM 0 H VAL A 29 4.690 9.409 -0.197 1.00 0.00 H new ATOM 0 HA VAL A 29 6.573 10.448 -2.200 1.00 0.00 H new ATOM 0 HB VAL A 29 4.363 9.924 -3.628 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.273 7.682 -4.082 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.558 8.909 -3.990 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.286 7.802 -2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.215 7.926 -2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.151 8.062 -1.236 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.993 9.337 -1.681 1.00 0.00 H new ATOM 190 N ARG A 30 4.340 12.160 -0.802 1.00 0.00 N ATOM 191 CA ARG A 30 3.671 13.455 -0.722 1.00 0.00 C ATOM 192 C ARG A 30 2.510 13.549 -1.710 1.00 0.00 C ATOM 193 O ARG A 30 2.443 14.479 -2.514 1.00 0.00 O ATOM 194 CB ARG A 30 4.670 14.583 -0.989 1.00 0.00 C ATOM 195 CG ARG A 30 5.802 14.652 0.028 1.00 0.00 C ATOM 196 CD ARG A 30 6.955 13.735 -0.350 1.00 0.00 C ATOM 197 NE ARG A 30 7.445 14.000 -1.700 1.00 0.00 N ATOM 198 CZ ARG A 30 8.091 15.110 -2.043 1.00 0.00 C ATOM 199 NH1 ARG A 30 8.323 16.051 -1.138 1.00 0.00 N ATOM 200 NH2 ARG A 30 8.506 15.279 -3.292 1.00 0.00 N ATOM 0 H ARG A 30 4.371 11.648 0.080 1.00 0.00 H new ATOM 0 HA ARG A 30 3.267 13.557 0.285 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.095 14.452 -1.984 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.138 15.534 -0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.162 15.678 0.102 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.424 14.375 1.012 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.769 13.864 0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.631 12.697 -0.279 1.00 0.00 H new ATOM 0 HE ARG A 30 7.283 13.295 -2.419 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.006 15.924 -0.177 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.819 16.902 -1.403 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.329 14.557 -3.990 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.002 16.131 -3.554 1.00 0.00 H new ATOM 214 N HIS A 31 1.592 12.590 -1.636 1.00 0.00 N ATOM 215 CA HIS A 31 0.428 12.577 -2.519 1.00 0.00 C ATOM 216 C HIS A 31 -0.541 11.466 -2.118 1.00 0.00 C ATOM 217 O HIS A 31 -0.615 11.090 -0.948 1.00 0.00 O ATOM 218 CB HIS A 31 0.860 12.413 -3.983 1.00 0.00 C ATOM 219 CG HIS A 31 1.021 10.989 -4.421 1.00 0.00 C ATOM 220 ND1 HIS A 31 0.966 10.582 -5.736 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.244 9.868 -3.691 1.00 0.00 C ATOM 222 CE1 HIS A 31 1.152 9.256 -5.764 1.00 0.00 C ATOM 223 NE2 HIS A 31 1.325 8.774 -4.549 1.00 0.00 N ATOM 0 H HIS A 31 1.630 11.813 -0.976 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.086 13.533 -2.418 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.123 12.897 -4.624 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.805 12.936 -4.132 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.811 11.184 -6.545 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.343 9.830 -2.616 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.159 8.659 -6.664 1.00 0.00 H new ATOM 231 N CYS A 32 -1.282 10.945 -3.093 1.00 0.00 N ATOM 232 CA CYS A 32 -2.247 9.877 -2.838 1.00 0.00 C ATOM 233 C CYS A 32 -1.780 8.557 -3.443 1.00 0.00 C ATOM 234 O CYS A 32 -1.268 8.521 -4.562 1.00 0.00 O ATOM 235 CB CYS A 32 -3.617 10.252 -3.407 1.00 0.00 C ATOM 236 SG CYS A 32 -4.364 11.727 -2.641 1.00 0.00 S ATOM 0 H CYS A 32 -1.233 11.244 -4.067 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.328 9.751 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.518 10.423 -4.479 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.294 9.408 -3.280 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.518 11.964 -3.191 1.00 0.00 H new ATOM 241 N VAL A 33 -1.967 7.472 -2.695 1.00 0.00 N ATOM 242 CA VAL A 33 -1.574 6.141 -3.150 1.00 0.00 C ATOM 243 C VAL A 33 -2.682 5.131 -2.879 1.00 0.00 C ATOM 244 O VAL A 33 -3.571 5.378 -2.066 1.00 0.00 O ATOM 245 CB VAL A 33 -0.287 5.661 -2.452 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.851 6.639 -2.698 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.528 5.472 -0.961 1.00 0.00 C ATOM 0 H VAL A 33 -2.390 7.489 -1.767 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.391 6.213 -4.222 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.003 4.698 -2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.751 6.283 -2.197 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.038 6.717 -3.769 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.580 7.619 -2.304 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.391 5.133 -0.484 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.838 6.419 -0.520 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.311 4.728 -0.810 1.00 0.00 H new ATOM 257 N ALA A 34 -2.626 3.993 -3.559 1.00 0.00 N ATOM 258 CA ALA A 34 -3.631 2.954 -3.380 1.00 0.00 C ATOM 259 C ALA A 34 -3.793 2.607 -1.904 1.00 0.00 C ATOM 260 O ALA A 34 -2.845 2.166 -1.255 1.00 0.00 O ATOM 261 CB ALA A 34 -3.258 1.714 -4.178 1.00 0.00 C ATOM 0 H ALA A 34 -1.898 3.767 -4.237 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.584 3.333 -3.748 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.018 0.946 -4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.194 1.968 -5.236 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.294 1.338 -3.836 1.00 0.00 H new ATOM 267 N CYS A 35 -4.996 2.808 -1.378 1.00 0.00 N ATOM 268 CA CYS A 35 -5.270 2.511 0.023 1.00 0.00 C ATOM 269 C CYS A 35 -4.861 1.081 0.357 1.00 0.00 C ATOM 270 O CYS A 35 -5.587 0.132 0.058 1.00 0.00 O ATOM 271 CB CYS A 35 -6.752 2.722 0.335 1.00 0.00 C ATOM 272 SG CYS A 35 -7.271 4.470 0.329 1.00 0.00 S ATOM 0 H CYS A 35 -5.794 3.174 -1.898 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.683 3.193 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.348 2.174 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.972 2.292 1.312 1.00 0.00 H new