USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=1 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 HD1:sc= -8.56! C(o=-8.6!,f=-9.2!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0.00917 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.391 9.903 -1.981 1.00 0.00 N ATOM 40 CA VAL A 20 -10.581 9.166 -2.400 1.00 0.00 C ATOM 41 C VAL A 20 -10.462 7.687 -2.035 1.00 0.00 C ATOM 42 O VAL A 20 -9.361 7.139 -1.996 1.00 0.00 O ATOM 43 CB VAL A 20 -10.804 9.293 -3.920 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.369 10.661 -4.267 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.505 9.041 -4.670 1.00 0.00 C ATOM 0 HA VAL A 20 -11.432 9.600 -1.876 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.529 8.539 -4.226 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.519 10.730 -5.344 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.323 10.800 -3.758 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.671 11.435 -3.948 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.680 9.134 -5.742 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.758 9.771 -4.359 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.145 8.036 -4.447 1.00 0.00 H new ATOM 55 N PRO A 21 -11.596 7.014 -1.765 1.00 0.00 N ATOM 56 CA PRO A 21 -11.604 5.597 -1.408 1.00 0.00 C ATOM 57 C PRO A 21 -10.565 4.795 -2.186 1.00 0.00 C ATOM 58 O PRO A 21 -9.956 3.868 -1.653 1.00 0.00 O ATOM 59 CB PRO A 21 -13.019 5.168 -1.787 1.00 0.00 C ATOM 60 CG PRO A 21 -13.853 6.379 -1.535 1.00 0.00 C ATOM 61 CD PRO A 21 -12.963 7.577 -1.788 1.00 0.00 C ATOM 0 HA PRO A 21 -11.353 5.427 -0.361 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.074 4.857 -2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.353 4.323 -1.185 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.721 6.395 -2.194 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.229 6.385 -0.512 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.186 8.046 -2.747 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.094 8.341 -1.022 1.00 0.00 H new ATOM 69 N ALA A 22 -10.369 5.157 -3.450 1.00 0.00 N ATOM 70 CA ALA A 22 -9.403 4.471 -4.299 1.00 0.00 C ATOM 71 C ALA A 22 -8.000 4.555 -3.710 1.00 0.00 C ATOM 72 O ALA A 22 -7.369 3.534 -3.436 1.00 0.00 O ATOM 73 CB ALA A 22 -9.424 5.056 -5.704 1.00 0.00 C ATOM 0 H ALA A 22 -10.866 5.921 -3.908 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.685 3.419 -4.352 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.697 4.534 -6.326 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.420 4.939 -6.132 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.170 6.115 -5.661 1.00 0.00 H new ATOM 79 N GLU A 23 -7.516 5.780 -3.517 1.00 0.00 N ATOM 80 CA GLU A 23 -6.186 6.005 -2.958 1.00 0.00 C ATOM 81 C GLU A 23 -6.265 6.859 -1.696 1.00 0.00 C ATOM 82 O GLU A 23 -7.068 7.787 -1.611 1.00 0.00 O ATOM 83 CB GLU A 23 -5.282 6.681 -3.992 1.00 0.00 C ATOM 84 CG GLU A 23 -5.945 7.843 -4.714 1.00 0.00 C ATOM 85 CD GLU A 23 -5.153 8.307 -5.921 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.869 7.470 -6.802 1.00 0.00 O ATOM 87 OE2 GLU A 23 -4.816 9.508 -5.983 1.00 0.00 O ATOM 0 H GLU A 23 -8.027 6.634 -3.740 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.761 5.037 -2.694 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.381 7.040 -3.495 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.967 5.940 -4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.944 7.546 -5.032 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.065 8.676 -4.021 1.00 0.00 H new ATOM 94 N CYS A 24 -5.425 6.534 -0.716 1.00 0.00 N ATOM 95 CA CYS A 24 -5.394 7.263 0.550 1.00 0.00 C ATOM 96 C CYS A 24 -4.168 8.168 0.626 1.00 0.00 C ATOM 97 O CYS A 24 -3.169 7.935 -0.055 1.00 0.00 O ATOM 98 CB CYS A 24 -5.389 6.282 1.724 1.00 0.00 C ATOM 99 SG CYS A 24 -6.878 5.234 1.827 1.00 0.00 S ATOM 0 H CYS A 24 -4.754 5.768 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.287 7.885 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.511 5.640 1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.289 6.844 2.652 1.00 0.00 H new ATOM 104 N PHE A 25 -4.250 9.200 1.461 1.00 0.00 N ATOM 105 CA PHE A 25 -3.148 10.142 1.627 1.00 0.00 C ATOM 106 C PHE A 25 -1.866 9.418 2.024 1.00 0.00 C ATOM 107 O PHE A 25 -1.899 8.445 2.777 1.00 0.00 O ATOM 108 CB PHE A 25 -3.504 11.191 2.683 1.00 0.00 C ATOM 109 CG PHE A 25 -2.426 12.219 2.897 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.005 13.025 1.851 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.836 12.381 4.142 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.017 13.972 2.042 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.847 13.326 4.337 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.437 14.123 3.286 1.00 0.00 C ATOM 0 H PHE A 25 -5.069 9.405 2.034 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.980 10.639 0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.423 11.696 2.386 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.708 10.688 3.628 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.454 12.912 0.875 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.153 11.762 4.968 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.699 14.594 1.218 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.395 13.441 5.311 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.335 14.863 3.437 1.00 0.00 H new ATOM 124 N ASP A 26 -0.734 9.898 1.512 1.00 0.00 N ATOM 125 CA ASP A 26 0.560 9.294 1.813 1.00 0.00 C ATOM 126 C ASP A 26 1.680 10.327 1.724 1.00 0.00 C ATOM 127 O ASP A 26 1.798 11.047 0.732 1.00 0.00 O ATOM 128 CB ASP A 26 0.836 8.135 0.851 1.00 0.00 C ATOM 129 CG ASP A 26 1.762 7.092 1.446 1.00 0.00 C ATOM 130 OD1 ASP A 26 1.716 6.890 2.677 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.532 6.477 0.679 1.00 0.00 O ATOM 0 H ASP A 26 -0.688 10.703 0.887 1.00 0.00 H new ATOM 0 HA ASP A 26 0.529 8.912 2.834 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.107 7.663 0.576 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.276 8.526 -0.066 1.00 0.00 H new ATOM 136 N LEU A 27 2.504 10.394 2.767 1.00 0.00 N ATOM 137 CA LEU A 27 3.617 11.337 2.808 1.00 0.00 C ATOM 138 C LEU A 27 4.862 10.733 2.166 1.00 0.00 C ATOM 139 O LEU A 27 5.798 11.448 1.809 1.00 0.00 O ATOM 140 CB LEU A 27 3.926 11.738 4.253 1.00 0.00 C ATOM 141 CG LEU A 27 2.772 12.405 5.008 1.00 0.00 C ATOM 142 CD1 LEU A 27 1.636 11.419 5.241 1.00 0.00 C ATOM 143 CD2 LEU A 27 3.267 12.976 6.329 1.00 0.00 C ATOM 0 H LEU A 27 2.421 9.805 3.596 1.00 0.00 H new ATOM 0 HA LEU A 27 3.327 12.224 2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.231 10.848 4.802 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.778 12.418 4.250 1.00 0.00 H new ATOM 0 HG LEU A 27 2.388 13.223 4.398 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.828 11.915 5.779 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.265 11.058 4.282 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.000 10.577 5.830 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.437 13.447 6.856 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.676 12.173 6.942 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.043 13.717 6.137 1.00 0.00 H new ATOM 155 N LEU A 28 4.866 9.412 2.025 1.00 0.00 N ATOM 156 CA LEU A 28 5.997 8.708 1.431 1.00 0.00 C ATOM 157 C LEU A 28 6.234 9.162 -0.007 1.00 0.00 C ATOM 158 O LEU A 28 7.296 8.913 -0.577 1.00 0.00 O ATOM 159 CB LEU A 28 5.760 7.197 1.467 1.00 0.00 C ATOM 160 CG LEU A 28 5.847 6.557 2.855 1.00 0.00 C ATOM 161 CD1 LEU A 28 7.269 6.629 3.396 1.00 0.00 C ATOM 162 CD2 LEU A 28 4.874 7.232 3.813 1.00 0.00 C ATOM 0 H LEU A 28 4.098 8.806 2.314 1.00 0.00 H new ATOM 0 HA LEU A 28 6.885 8.946 2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.774 6.990 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.489 6.715 0.816 1.00 0.00 H new ATOM 0 HG LEU A 28 5.572 5.506 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.307 6.168 4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.942 6.099 2.722 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.578 7.672 3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.948 6.766 4.795 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.119 8.291 3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.857 7.123 3.435 1.00 0.00 H new ATOM 174 N VAL A 29 5.239 9.824 -0.590 1.00 0.00 N ATOM 175 CA VAL A 29 5.345 10.308 -1.964 1.00 0.00 C ATOM 176 C VAL A 29 4.729 11.696 -2.113 1.00 0.00 C ATOM 177 O VAL A 29 4.572 12.202 -3.223 1.00 0.00 O ATOM 178 CB VAL A 29 4.667 9.341 -2.952 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.415 8.018 -3.003 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.210 9.120 -2.574 1.00 0.00 C ATOM 0 H VAL A 29 4.352 10.038 -0.134 1.00 0.00 H new ATOM 0 HA VAL A 29 6.408 10.366 -2.198 1.00 0.00 H new ATOM 0 HB VAL A 29 4.697 9.790 -3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.921 7.348 -3.706 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.441 8.192 -3.327 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.420 7.564 -2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.750 8.434 -3.285 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.155 8.695 -1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.680 10.072 -2.594 1.00 0.00 H new ATOM 190 N ARG A 30 4.392 12.307 -0.981 1.00 0.00 N ATOM 191 CA ARG A 30 3.805 13.645 -0.967 1.00 0.00 C ATOM 192 C ARG A 30 2.477 13.696 -1.724 1.00 0.00 C ATOM 193 O ARG A 30 2.161 14.701 -2.361 1.00 0.00 O ATOM 194 CB ARG A 30 4.781 14.663 -1.560 1.00 0.00 C ATOM 195 CG ARG A 30 5.988 14.938 -0.677 1.00 0.00 C ATOM 196 CD ARG A 30 6.922 13.739 -0.617 1.00 0.00 C ATOM 197 NE ARG A 30 7.172 13.172 -1.940 1.00 0.00 N ATOM 198 CZ ARG A 30 7.999 13.713 -2.830 1.00 0.00 C ATOM 199 NH1 ARG A 30 8.653 14.829 -2.536 1.00 0.00 N ATOM 200 NH2 ARG A 30 8.172 13.138 -4.011 1.00 0.00 N ATOM 0 H ARG A 30 4.516 11.895 -0.056 1.00 0.00 H new ATOM 0 HA ARG A 30 3.605 13.898 0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.125 14.301 -2.529 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.252 15.599 -1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.530 15.803 -1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.654 15.190 0.329 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.868 14.039 -0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.490 12.975 0.029 1.00 0.00 H new ATOM 0 HE ARG A 30 6.685 12.313 -2.195 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.522 15.273 -1.627 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.287 15.243 -3.219 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.671 12.279 -4.239 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.807 13.554 -4.693 1.00 0.00 H new ATOM 214 N HIS A 31 1.694 12.624 -1.635 1.00 0.00 N ATOM 215 CA HIS A 31 0.394 12.576 -2.299 1.00 0.00 C ATOM 216 C HIS A 31 -0.330 11.262 -2.011 1.00 0.00 C ATOM 217 O HIS A 31 0.179 10.404 -1.289 1.00 0.00 O ATOM 218 CB HIS A 31 0.536 12.786 -3.811 1.00 0.00 C ATOM 219 CG HIS A 31 1.616 11.971 -4.450 1.00 0.00 C ATOM 220 ND1 HIS A 31 2.780 12.504 -4.959 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.685 10.636 -4.681 1.00 0.00 C ATOM 222 CE1 HIS A 31 3.500 11.499 -5.476 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.880 10.344 -5.332 1.00 0.00 N ATOM 0 H HIS A 31 1.935 11.781 -1.113 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.206 13.391 -1.894 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.414 12.547 -4.289 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.733 13.841 -4.002 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.932 9.914 -4.404 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.463 11.619 -5.949 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.208 9.427 -5.635 1.00 0.00 H new ATOM 231 N CYS A 32 -1.531 11.124 -2.567 1.00 0.00 N ATOM 232 CA CYS A 32 -2.344 9.929 -2.362 1.00 0.00 C ATOM 233 C CYS A 32 -1.781 8.725 -3.110 1.00 0.00 C ATOM 234 O CYS A 32 -1.106 8.871 -4.128 1.00 0.00 O ATOM 235 CB CYS A 32 -3.783 10.189 -2.806 1.00 0.00 C ATOM 236 SG CYS A 32 -4.464 11.776 -2.226 1.00 0.00 S ATOM 0 H CYS A 32 -1.964 11.828 -3.165 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.326 9.699 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.826 10.163 -3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.416 9.380 -2.443 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.685 11.907 -2.654 1.00 0.00 H new ATOM 241 N VAL A 33 -2.073 7.534 -2.593 1.00 0.00 N ATOM 242 CA VAL A 33 -1.606 6.290 -3.201 1.00 0.00 C ATOM 243 C VAL A 33 -2.592 5.156 -2.944 1.00 0.00 C ATOM 244 O VAL A 33 -3.545 5.312 -2.184 1.00 0.00 O ATOM 245 CB VAL A 33 -0.225 5.883 -2.656 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.760 7.035 -2.783 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.338 5.418 -1.209 1.00 0.00 C ATOM 0 H VAL A 33 -2.633 7.404 -1.751 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.527 6.469 -4.273 1.00 0.00 H new ATOM 0 HB VAL A 33 0.151 5.050 -3.251 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.731 6.729 -2.393 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.862 7.313 -3.832 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.394 7.891 -2.215 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.648 5.134 -0.840 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.735 6.227 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.007 4.559 -1.154 1.00 0.00 H new ATOM 257 N ALA A 34 -2.353 4.012 -3.577 1.00 0.00 N ATOM 258 CA ALA A 34 -3.223 2.854 -3.412 1.00 0.00 C ATOM 259 C ALA A 34 -3.471 2.558 -1.938 1.00 0.00 C ATOM 260 O ALA A 34 -2.561 2.150 -1.216 1.00 0.00 O ATOM 261 CB ALA A 34 -2.618 1.639 -4.100 1.00 0.00 C ATOM 0 H ALA A 34 -1.565 3.862 -4.208 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.182 3.083 -3.876 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.277 0.781 -3.969 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.498 1.845 -5.163 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.645 1.419 -3.661 1.00 0.00 H new ATOM 267 N CYS A 35 -4.707 2.764 -1.495 1.00 0.00 N ATOM 268 CA CYS A 35 -5.067 2.516 -0.104 1.00 0.00 C ATOM 269 C CYS A 35 -4.701 1.092 0.302 1.00 0.00 C ATOM 270 O CYS A 35 -5.428 0.146 0.002 1.00 0.00 O ATOM 271 CB CYS A 35 -6.564 2.749 0.111 1.00 0.00 C ATOM 272 SG CYS A 35 -7.080 4.488 -0.051 1.00 0.00 S ATOM 0 H CYS A 35 -5.474 3.101 -2.077 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.507 3.213 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.121 2.148 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.837 2.392 1.104 1.00 0.00 H new