USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.642 -2.637 -1.614 1.00 0.00 N ATOM 9 CA ASP A 2 -9.771 -3.600 -2.267 1.00 0.00 C ATOM 10 C ASP A 2 -8.389 -3.507 -1.684 1.00 0.00 C ATOM 11 O ASP A 2 -7.952 -2.420 -1.290 1.00 0.00 O ATOM 12 CB ASP A 2 -9.726 -3.350 -3.780 1.00 0.00 C ATOM 13 CG ASP A 2 -8.957 -4.423 -4.517 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.453 -5.574 -4.588 1.00 0.00 O ATOM 15 OD2 ASP A 2 -7.847 -4.157 -5.014 1.00 0.00 O ATOM 0 HA ASP A 2 -10.166 -4.602 -2.099 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.743 -3.304 -4.169 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.267 -2.380 -3.972 1.00 0.00 H new ATOM 20 N CYS A 3 -7.702 -4.613 -1.570 1.00 0.00 N ATOM 21 CA CYS A 3 -6.378 -4.545 -1.039 1.00 0.00 C ATOM 22 C CYS A 3 -5.378 -4.430 -2.144 1.00 0.00 C ATOM 23 O CYS A 3 -5.210 -5.319 -2.976 1.00 0.00 O ATOM 24 CB CYS A 3 -6.070 -5.649 -0.060 1.00 0.00 C ATOM 25 SG CYS A 3 -7.290 -5.772 1.318 1.00 0.00 S ATOM 0 H CYS A 3 -8.029 -5.543 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.308 -3.636 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.040 -6.599 -0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.077 -5.486 0.358 1.00 0.00 H new ATOM 30 N ARG A 4 -4.716 -3.343 -2.112 1.00 0.00 N ATOM 31 CA ARG A 4 -3.830 -2.903 -3.143 1.00 0.00 C ATOM 32 C ARG A 4 -2.417 -3.024 -2.636 1.00 0.00 C ATOM 33 O ARG A 4 -2.174 -2.835 -1.448 1.00 0.00 O ATOM 34 CB ARG A 4 -4.156 -1.431 -3.439 1.00 0.00 C ATOM 35 CG ARG A 4 -3.379 -0.805 -4.573 1.00 0.00 C ATOM 36 CD ARG A 4 -3.714 -1.462 -5.880 1.00 0.00 C ATOM 37 NE ARG A 4 -2.994 -0.873 -6.997 1.00 0.00 N ATOM 38 CZ ARG A 4 -3.143 -1.252 -8.257 1.00 0.00 C ATOM 39 NH1 ARG A 4 -3.981 -2.239 -8.551 1.00 0.00 N ATOM 40 NH2 ARG A 4 -2.460 -0.654 -9.224 1.00 0.00 N ATOM 0 H ARG A 4 -4.771 -2.692 -1.329 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.941 -3.499 -4.049 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.220 -1.351 -3.664 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.977 -0.849 -2.535 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.604 0.260 -4.629 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.310 -0.895 -4.380 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.479 -2.525 -5.820 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.786 -1.382 -6.060 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.333 -0.122 -6.798 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.506 -2.701 -7.808 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.100 -2.535 -9.520 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.815 0.103 -8.999 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.580 -0.951 -10.192 1.00 0.00 H new ATOM 54 N CYS A 5 -1.492 -3.342 -3.481 1.00 0.00 N ATOM 55 CA CYS A 5 -0.161 -3.425 -3.020 1.00 0.00 C ATOM 56 C CYS A 5 0.674 -2.300 -3.543 1.00 0.00 C ATOM 57 O CYS A 5 0.697 -2.002 -4.740 1.00 0.00 O ATOM 58 CB CYS A 5 0.454 -4.779 -3.263 1.00 0.00 C ATOM 59 SG CYS A 5 -0.496 -6.162 -2.506 1.00 0.00 S ATOM 0 H CYS A 5 -1.635 -3.543 -4.471 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.191 -3.312 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.531 -4.947 -4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.469 -4.785 -2.865 1.00 0.00 H new ATOM 64 N LEU A 6 1.319 -1.664 -2.636 1.00 0.00 N ATOM 65 CA LEU A 6 2.142 -0.539 -2.910 1.00 0.00 C ATOM 66 C LEU A 6 3.575 -0.934 -2.654 1.00 0.00 C ATOM 67 O LEU A 6 3.932 -1.329 -1.541 1.00 0.00 O ATOM 68 CB LEU A 6 1.739 0.637 -1.999 1.00 0.00 C ATOM 69 CG LEU A 6 2.455 1.970 -2.245 1.00 0.00 C ATOM 70 CD1 LEU A 6 2.130 2.503 -3.632 1.00 0.00 C ATOM 71 CD2 LEU A 6 2.070 2.986 -1.180 1.00 0.00 C ATOM 0 H LEU A 6 1.289 -1.919 -1.649 1.00 0.00 H new ATOM 0 HA LEU A 6 2.023 -0.223 -3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.667 0.801 -2.108 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.913 0.342 -0.964 1.00 0.00 H new ATOM 0 HG LEU A 6 3.530 1.799 -2.186 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.647 3.450 -3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.455 1.784 -4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.055 2.658 -3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.587 3.926 -1.370 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.993 3.152 -1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.353 2.608 -0.198 1.00 0.00 H new ATOM 83 N CYS A 7 4.375 -0.908 -3.663 1.00 0.00 N ATOM 84 CA CYS A 7 5.749 -1.237 -3.477 1.00 0.00 C ATOM 85 C CYS A 7 6.565 0.020 -3.580 1.00 0.00 C ATOM 86 O CYS A 7 6.362 0.833 -4.498 1.00 0.00 O ATOM 87 CB CYS A 7 6.219 -2.286 -4.488 1.00 0.00 C ATOM 88 SG CYS A 7 5.146 -3.768 -4.584 1.00 0.00 S ATOM 0 H CYS A 7 4.108 -0.665 -4.617 1.00 0.00 H new ATOM 0 HA CYS A 7 5.880 -1.677 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.273 -1.825 -5.474 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.230 -2.599 -4.227 1.00 0.00 H new ATOM 93 N ARG A 8 7.429 0.219 -2.626 1.00 0.00 N ATOM 94 CA ARG A 8 8.276 1.358 -2.614 1.00 0.00 C ATOM 95 C ARG A 8 9.621 0.922 -2.079 1.00 0.00 C ATOM 96 O ARG A 8 9.687 0.134 -1.116 1.00 0.00 O ATOM 97 CB ARG A 8 7.661 2.472 -1.756 1.00 0.00 C ATOM 98 CG ARG A 8 8.333 3.818 -1.919 1.00 0.00 C ATOM 99 CD ARG A 8 7.617 4.898 -1.133 1.00 0.00 C ATOM 100 NE ARG A 8 8.188 6.226 -1.385 1.00 0.00 N ATOM 101 CZ ARG A 8 7.974 7.310 -0.641 1.00 0.00 C ATOM 102 NH1 ARG A 8 7.203 7.235 0.440 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.526 8.473 -0.983 1.00 0.00 N ATOM 0 H ARG A 8 7.560 -0.412 -1.835 1.00 0.00 H new ATOM 0 HA ARG A 8 8.396 1.763 -3.619 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.606 2.571 -2.010 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.710 2.178 -0.708 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.369 3.751 -1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.355 4.089 -2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.560 4.901 -1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.677 4.673 -0.068 1.00 0.00 H new ATOM 0 HE ARG A 8 8.798 6.327 -2.196 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.775 6.347 0.700 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.040 8.066 1.009 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.113 8.534 -1.815 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.362 9.303 -0.413 1.00 0.00 H new ATOM 117 N ARG A 9 10.686 1.354 -2.756 1.00 0.00 N ATOM 118 CA ARG A 9 12.095 1.028 -2.422 1.00 0.00 C ATOM 119 C ARG A 9 12.435 -0.422 -2.760 1.00 0.00 C ATOM 120 O ARG A 9 13.593 -0.830 -2.665 1.00 0.00 O ATOM 121 CB ARG A 9 12.435 1.309 -0.938 1.00 0.00 C ATOM 122 CG ARG A 9 12.257 2.748 -0.503 1.00 0.00 C ATOM 123 CD ARG A 9 13.191 3.675 -1.240 1.00 0.00 C ATOM 124 NE ARG A 9 13.000 5.058 -0.828 1.00 0.00 N ATOM 125 CZ ARG A 9 13.755 6.087 -1.207 1.00 0.00 C ATOM 126 NH1 ARG A 9 14.819 5.892 -1.972 1.00 0.00 N ATOM 127 NH2 ARG A 9 13.450 7.308 -0.803 1.00 0.00 N ATOM 0 H ARG A 9 10.603 1.957 -3.575 1.00 0.00 H new ATOM 0 HA ARG A 9 12.705 1.688 -3.039 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.808 0.675 -0.311 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.469 1.015 -0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.226 3.056 -0.678 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.436 2.829 0.569 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.223 3.378 -1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.022 3.587 -2.313 1.00 0.00 H new ATOM 0 HE ARG A 9 12.223 5.255 -0.197 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.064 4.949 -2.274 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.393 6.685 -2.259 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.639 7.459 -0.203 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.026 8.099 -1.091 1.00 0.00 H new ATOM 141 N GLY A 10 11.441 -1.166 -3.192 1.00 0.00 N ATOM 142 CA GLY A 10 11.603 -2.563 -3.452 1.00 0.00 C ATOM 143 C GLY A 10 10.762 -3.392 -2.500 1.00 0.00 C ATOM 144 O GLY A 10 10.508 -4.589 -2.739 1.00 0.00 O ATOM 0 H GLY A 10 10.501 -0.811 -3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.316 -2.781 -4.481 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.653 -2.837 -3.349 1.00 0.00 H new ATOM 148 N ASP A 11 10.290 -2.757 -1.436 1.00 0.00 N ATOM 149 CA ASP A 11 9.518 -3.449 -0.414 1.00 0.00 C ATOM 150 C ASP A 11 8.039 -3.273 -0.680 1.00 0.00 C ATOM 151 O ASP A 11 7.557 -2.134 -0.835 1.00 0.00 O ATOM 152 CB ASP A 11 9.878 -2.932 0.985 1.00 0.00 C ATOM 153 CG ASP A 11 9.166 -3.672 2.101 1.00 0.00 C ATOM 154 OD1 ASP A 11 9.561 -4.818 2.420 1.00 0.00 O ATOM 155 OD2 ASP A 11 8.219 -3.119 2.698 1.00 0.00 O ATOM 0 H ASP A 11 10.429 -1.762 -1.258 1.00 0.00 H new ATOM 0 HA ASP A 11 9.761 -4.511 -0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.955 -3.019 1.131 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.632 -1.872 1.047 1.00 0.00 H new ATOM 160 N CYS A 12 7.320 -4.363 -0.780 1.00 0.00 N ATOM 161 CA CYS A 12 5.909 -4.275 -1.042 1.00 0.00 C ATOM 162 C CYS A 12 5.104 -4.306 0.206 1.00 0.00 C ATOM 163 O CYS A 12 5.295 -5.149 1.083 1.00 0.00 O ATOM 164 CB CYS A 12 5.421 -5.319 -2.006 1.00 0.00 C ATOM 165 SG CYS A 12 6.204 -5.233 -3.653 1.00 0.00 S ATOM 0 H CYS A 12 7.685 -5.311 -0.685 1.00 0.00 H new ATOM 0 HA CYS A 12 5.766 -3.305 -1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.603 -6.306 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.342 -5.216 -2.122 1.00 0.00 H new ATOM 170 N ARG A 13 4.220 -3.391 0.274 1.00 0.00 N ATOM 171 CA ARG A 13 3.318 -3.237 1.389 1.00 0.00 C ATOM 172 C ARG A 13 1.900 -3.213 0.855 1.00 0.00 C ATOM 173 O ARG A 13 1.568 -2.396 -0.001 1.00 0.00 O ATOM 174 CB ARG A 13 3.623 -1.930 2.131 1.00 0.00 C ATOM 175 CG ARG A 13 2.709 -1.644 3.314 1.00 0.00 C ATOM 176 CD ARG A 13 2.862 -2.668 4.424 1.00 0.00 C ATOM 177 NE ARG A 13 1.940 -2.396 5.531 1.00 0.00 N ATOM 178 CZ ARG A 13 2.231 -2.535 6.829 1.00 0.00 C ATOM 179 NH1 ARG A 13 3.421 -2.979 7.211 1.00 0.00 N ATOM 180 NH2 ARG A 13 1.316 -2.235 7.744 1.00 0.00 N ATOM 0 H ARG A 13 4.083 -2.695 -0.459 1.00 0.00 H new ATOM 0 HA ARG A 13 3.439 -4.065 2.087 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.654 -1.960 2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.552 -1.102 1.426 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.928 -0.651 3.707 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.673 -1.632 2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.675 -3.666 4.029 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.888 -2.658 4.792 1.00 0.00 H new ATOM 0 HE ARG A 13 1.002 -2.075 5.292 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.125 -3.218 6.512 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.633 -3.081 8.204 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.397 -1.900 7.455 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.533 -2.339 8.735 1.00 0.00 H new ATOM 194 N CYS A 14 1.086 -4.110 1.307 1.00 0.00 N ATOM 195 CA CYS A 14 -0.270 -4.144 0.845 1.00 0.00 C ATOM 196 C CYS A 14 -1.189 -3.417 1.795 1.00 0.00 C ATOM 197 O CYS A 14 -1.193 -3.667 3.004 1.00 0.00 O ATOM 198 CB CYS A 14 -0.729 -5.562 0.524 1.00 0.00 C ATOM 199 SG CYS A 14 0.363 -6.440 -0.678 1.00 0.00 S ATOM 0 H CYS A 14 1.330 -4.826 1.991 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.316 -3.603 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.774 -6.138 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.741 -5.525 0.122 1.00 0.00 H new ATOM 204 N ILE A 15 -1.924 -2.488 1.249 1.00 0.00 N ATOM 205 CA ILE A 15 -2.808 -1.630 1.997 1.00 0.00 C ATOM 206 C ILE A 15 -4.224 -1.918 1.532 1.00 0.00 C ATOM 207 O ILE A 15 -4.449 -2.153 0.349 1.00 0.00 O ATOM 208 CB ILE A 15 -2.494 -0.122 1.689 1.00 0.00 C ATOM 209 CG1 ILE A 15 -1.002 0.210 1.909 1.00 0.00 C ATOM 210 CG2 ILE A 15 -3.372 0.814 2.520 1.00 0.00 C ATOM 211 CD1 ILE A 15 -0.516 0.022 3.331 1.00 0.00 C ATOM 0 H ILE A 15 -1.927 -2.300 0.246 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.683 -1.813 3.064 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.723 0.037 0.635 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.403 -0.417 1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.826 1.244 1.613 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.128 1.849 2.281 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.421 0.627 2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.194 0.634 3.580 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.542 0.278 3.391 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.085 0.669 3.998 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.655 -1.017 3.629 1.00 0.00 H new ATOM 223 N CYS A 16 -5.166 -1.917 2.419 1.00 0.00 N ATOM 224 CA CYS A 16 -6.523 -2.105 2.000 1.00 0.00 C ATOM 225 C CYS A 16 -7.182 -0.765 1.865 1.00 0.00 C ATOM 226 O CYS A 16 -7.274 0.003 2.823 1.00 0.00 O ATOM 227 CB CYS A 16 -7.267 -3.099 2.879 1.00 0.00 C ATOM 228 SG CYS A 16 -6.468 -4.761 2.896 1.00 0.00 S ATOM 0 H CYS A 16 -5.029 -1.791 3.422 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.547 -2.574 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.317 -2.713 3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.293 -3.196 2.524 1.00 0.00 H new ATOM 233 N THR A 17 -7.557 -0.444 0.650 1.00 0.00 N ATOM 234 CA THR A 17 -8.033 0.859 0.341 1.00 0.00 C ATOM 235 C THR A 17 -9.337 0.785 -0.449 1.00 0.00 C ATOM 236 O THR A 17 -9.437 0.067 -1.449 1.00 0.00 O ATOM 237 CB THR A 17 -6.980 1.585 -0.513 1.00 0.00 C ATOM 238 OG1 THR A 17 -5.670 1.365 0.038 1.00 0.00 O ATOM 239 CG2 THR A 17 -7.243 3.070 -0.555 1.00 0.00 C ATOM 0 H THR A 17 -7.536 -1.086 -0.142 1.00 0.00 H new ATOM 0 HA THR A 17 -8.213 1.396 1.272 1.00 0.00 H new ATOM 0 HB THR A 17 -7.038 1.186 -1.526 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.003 1.828 -0.510 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.483 3.557 -1.166 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.227 3.253 -0.986 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.209 3.474 0.457 1.00 0.00 H new