USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 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 : X 7 SER OG : rot -21:sc= -0.592! USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 180:sc= 0.0082 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 0.752 -10.403 0.163 1.00 0.00 N ATOM 43 CA ARG X 4 -0.562 -10.088 0.708 1.00 0.00 C ATOM 44 C ARG X 4 -0.436 -9.532 2.123 1.00 0.00 C ATOM 45 O ARG X 4 -0.502 -10.276 3.101 1.00 0.00 O ATOM 46 CB ARG X 4 -1.436 -11.344 0.726 1.00 0.00 C ATOM 47 CG ARG X 4 -2.399 -11.315 -0.462 1.00 0.00 C ATOM 48 CD ARG X 4 -3.239 -12.594 -0.470 1.00 0.00 C ATOM 49 NE ARG X 4 -4.647 -12.273 -0.268 1.00 0.00 N ATOM 50 CZ ARG X 4 -5.551 -13.230 -0.084 1.00 0.00 C ATOM 51 NH1 ARG X 4 -6.805 -12.918 0.095 1.00 0.00 N ATOM 52 NH2 ARG X 4 -5.183 -14.482 -0.083 1.00 0.00 N ATOM 0 HA ARG X 4 -1.026 -9.333 0.073 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -0.811 -12.235 0.679 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -1.996 -11.397 1.660 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -3.048 -10.442 -0.396 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -1.841 -11.228 -1.394 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -3.110 -13.117 -1.418 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -2.896 -13.268 0.315 1.00 0.00 H new ATOM 0 HE ARG X 4 -4.943 -11.297 -0.268 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -7.092 -11.939 0.094 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -7.498 -13.653 0.236 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -4.202 -14.725 -0.223 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -5.876 -15.217 0.058 1.00 0.00 H new ATOM 66 N GLY X 5 -0.253 -8.220 2.222 1.00 0.00 N ATOM 67 CA GLY X 5 -0.117 -7.573 3.522 1.00 0.00 C ATOM 68 C GLY X 5 0.825 -6.378 3.440 1.00 0.00 C ATOM 69 O GLY X 5 0.384 -5.231 3.366 1.00 0.00 O ATOM 0 H GLY X 5 -0.196 -7.587 1.424 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.095 -7.246 3.874 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.261 -8.289 4.251 1.00 0.00 H new ATOM 73 N PHE X 6 2.125 -6.655 3.454 1.00 0.00 N ATOM 74 CA PHE X 6 3.123 -5.593 3.380 1.00 0.00 C ATOM 75 C PHE X 6 2.780 -4.613 2.262 1.00 0.00 C ATOM 76 O PHE X 6 2.772 -3.399 2.468 1.00 0.00 O ATOM 77 CB PHE X 6 4.507 -6.193 3.128 1.00 0.00 C ATOM 78 CG PHE X 6 5.441 -5.794 4.245 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.321 -4.718 4.071 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.427 -6.498 5.455 1.00 0.00 C ATOM 81 CE1 PHE X 6 7.185 -4.347 5.108 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.293 -6.127 6.491 1.00 0.00 C ATOM 83 CZ PHE X 6 7.172 -5.052 6.317 1.00 0.00 C ATOM 0 H PHE X 6 2.510 -7.598 3.515 1.00 0.00 H new ATOM 0 HA PHE X 6 3.127 -5.057 4.329 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.438 -7.279 3.068 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.897 -5.845 2.172 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.333 -4.175 3.137 1.00 0.00 H new ATOM 0 HD2 PHE X 6 4.748 -7.327 5.589 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.862 -3.516 4.975 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.283 -6.670 7.424 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.840 -4.766 7.116 1.00 0.00 H new ATOM 93 N SER X 7 2.499 -5.148 1.079 1.00 0.00 N ATOM 94 CA SER X 7 2.157 -4.312 -0.065 1.00 0.00 C ATOM 95 C SER X 7 0.670 -3.970 -0.052 1.00 0.00 C ATOM 96 O SER X 7 0.181 -3.248 -0.921 1.00 0.00 O ATOM 97 CB SER X 7 2.502 -5.039 -1.365 1.00 0.00 C ATOM 98 OG SER X 7 2.042 -4.271 -2.469 1.00 0.00 O ATOM 0 H SER X 7 2.501 -6.150 0.888 1.00 0.00 H new ATOM 0 HA SER X 7 2.733 -3.389 -0.001 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.579 -5.190 -1.436 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.040 -6.026 -1.377 1.00 0.00 H new ATOM 0 HG SER X 7 1.339 -3.657 -2.170 1.00 0.00 H new ATOM 104 N CYS X 8 -0.044 -4.494 0.938 1.00 0.00 N ATOM 105 CA CYS X 8 -1.475 -4.239 1.056 1.00 0.00 C ATOM 106 C CYS X 8 -1.730 -2.969 1.861 1.00 0.00 C ATOM 107 O CYS X 8 -2.600 -2.169 1.518 1.00 0.00 O ATOM 108 CB CYS X 8 -2.163 -5.423 1.735 1.00 0.00 C ATOM 109 SG CYS X 8 -3.928 -5.408 1.332 1.00 0.00 S ATOM 0 H CYS X 8 0.342 -5.095 1.667 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.884 -4.108 0.054 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.711 -6.358 1.404 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.025 -5.367 2.815 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.513 -6.416 1.908 1.00 0.00 H new ATOM 115 N LEU X 9 -0.965 -2.790 2.934 1.00 0.00 N ATOM 116 CA LEU X 9 -1.119 -1.613 3.781 1.00 0.00 C ATOM 117 C LEU X 9 -0.537 -0.381 3.096 1.00 0.00 C ATOM 118 O LEU X 9 -0.895 0.751 3.423 1.00 0.00 O ATOM 119 CB LEU X 9 -0.416 -1.837 5.121 1.00 0.00 C ATOM 120 CG LEU X 9 1.085 -2.023 4.886 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.829 -0.759 5.316 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.584 -3.212 5.710 1.00 0.00 C ATOM 0 H LEU X 9 -0.238 -3.439 3.235 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.183 -1.449 3.954 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.589 -0.987 5.781 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.829 -2.715 5.618 1.00 0.00 H new ATOM 0 HG LEU X 9 1.267 -2.209 3.828 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.898 -0.891 5.149 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.473 0.089 4.732 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.648 -0.572 6.375 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.653 -3.347 5.544 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.402 -3.024 6.768 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.053 -4.114 5.405 1.00 0.00 H new ATOM 134 N LEU X 10 0.361 -0.606 2.141 1.00 0.00 N ATOM 135 CA LEU X 10 0.983 0.495 1.416 1.00 0.00 C ATOM 136 C LEU X 10 0.058 0.997 0.313 1.00 0.00 C ATOM 137 O LEU X 10 0.209 2.117 -0.176 1.00 0.00 O ATOM 138 CB LEU X 10 2.309 0.033 0.801 1.00 0.00 C ATOM 139 CG LEU X 10 3.307 -0.314 1.912 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.570 -0.910 1.290 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.680 0.947 2.703 1.00 0.00 C ATOM 0 H LEU X 10 0.672 -1.534 1.853 1.00 0.00 H new ATOM 0 HA LEU X 10 1.171 1.308 2.117 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.142 -0.837 0.166 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.718 0.818 0.165 1.00 0.00 H new ATOM 0 HG LEU X 10 2.848 -1.036 2.588 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.281 -1.158 2.078 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.312 -1.813 0.737 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.018 -0.185 0.611 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.389 0.687 3.489 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.133 1.677 2.032 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.783 1.374 3.151 1.00 0.00 H new ATOM 153 N LEU X 11 -0.902 0.162 -0.072 1.00 0.00 N ATOM 154 CA LEU X 11 -1.848 0.532 -1.118 1.00 0.00 C ATOM 155 C LEU X 11 -2.953 1.418 -0.553 1.00 0.00 C ATOM 156 O LEU X 11 -3.550 2.219 -1.272 1.00 0.00 O ATOM 157 CB LEU X 11 -2.465 -0.725 -1.734 1.00 0.00 C ATOM 158 CG LEU X 11 -3.105 -0.374 -3.078 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.103 -0.633 -4.205 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.347 -1.243 -3.292 1.00 0.00 C ATOM 0 H LEU X 11 -1.045 -0.768 0.321 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.310 1.087 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.699 -1.488 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.214 -1.143 -1.061 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.390 0.678 -3.081 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.560 -0.383 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.217 -0.016 -4.053 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -1.817 -1.685 -4.203 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.805 -0.994 -4.250 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.060 -2.295 -3.289 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.062 -1.060 -2.490 1.00 0.00 H new ATOM 172 N LEU X 12 -3.219 1.269 0.741 1.00 0.00 N ATOM 173 CA LEU X 12 -4.255 2.062 1.394 1.00 0.00 C ATOM 174 C LEU X 12 -3.760 3.481 1.652 1.00 0.00 C ATOM 175 O LEU X 12 -4.555 4.393 1.886 1.00 0.00 O ATOM 176 CB LEU X 12 -4.655 1.409 2.718 1.00 0.00 C ATOM 177 CG LEU X 12 -5.621 0.254 2.448 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.379 -0.863 3.464 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.062 0.756 2.578 1.00 0.00 C ATOM 0 H LEU X 12 -2.736 0.612 1.354 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.122 2.107 0.735 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.769 1.042 3.237 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.125 2.145 3.371 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.457 -0.129 1.441 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.068 -1.686 3.271 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.353 -1.220 3.375 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.544 -0.481 4.471 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.752 -0.065 2.386 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.225 1.138 3.586 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.236 1.553 1.855 1.00 0.00 H new ATOM 191 N THR X 13 -2.445 3.661 1.608 1.00 0.00 N ATOM 192 CA THR X 13 -1.856 4.975 1.839 1.00 0.00 C ATOM 193 C THR X 13 -1.571 5.674 0.513 1.00 0.00 C ATOM 194 O THR X 13 -1.504 6.901 0.449 1.00 0.00 O ATOM 195 CB THR X 13 -0.555 4.832 2.633 1.00 0.00 C ATOM 196 OG1 THR X 13 0.280 3.871 2.002 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.873 4.379 4.058 1.00 0.00 C ATOM 0 H THR X 13 -1.771 2.920 1.416 1.00 0.00 H new ATOM 0 HA THR X 13 -2.565 5.576 2.409 1.00 0.00 H new ATOM 0 HB THR X 13 -0.041 5.793 2.666 1.00 0.00 H new ATOM 0 HG1 THR X 13 1.114 3.779 2.508 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.054 4.277 4.623 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.513 5.118 4.540 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.387 3.418 4.028 1.00 0.00 H new ATOM 216 N GLU X 15 1.071 4.523 -1.407 1.00 0.00 N ATOM 217 CA GLU X 15 2.500 4.329 -1.631 1.00 0.00 C ATOM 218 C GLU X 15 2.739 3.580 -2.938 1.00 0.00 C ATOM 219 O GLU X 15 3.276 4.139 -3.894 1.00 0.00 O ATOM 220 CB GLU X 15 3.106 3.540 -0.469 1.00 0.00 C ATOM 221 CG GLU X 15 3.977 4.469 0.380 1.00 0.00 C ATOM 222 CD GLU X 15 5.238 4.847 -0.389 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.437 4.308 -1.465 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.988 5.670 0.111 1.00 0.00 O ATOM 0 HA GLU X 15 2.977 5.307 -1.694 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.314 3.107 0.142 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.703 2.712 -0.850 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.418 5.367 0.642 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.245 3.977 1.315 1.00 0.00 H new ATOM 231 N ILE X 16 2.338 2.314 -2.973 1.00 0.00 N ATOM 232 CA ILE X 16 2.516 1.500 -4.171 1.00 0.00 C ATOM 233 C ILE X 16 1.464 1.848 -5.217 1.00 0.00 C ATOM 234 O ILE X 16 0.720 0.982 -5.675 1.00 0.00 O ATOM 235 CB ILE X 16 2.413 0.019 -3.817 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.506 -0.338 -2.808 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.595 -0.823 -5.081 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.265 -1.749 -2.276 1.00 0.00 C ATOM 0 H ILE X 16 1.891 1.832 -2.193 1.00 0.00 H new ATOM 0 HA ILE X 16 3.504 1.707 -4.582 1.00 0.00 H new ATOM 0 HB ILE X 16 1.434 -0.184 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE X 16 4.486 -0.278 -3.281 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.505 0.378 -1.986 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.521 -1.881 -4.827 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.819 -0.568 -5.803 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.574 -0.621 -5.515 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.043 -2.005 -1.557 1.00 0.00 H new ATOM 0 HD12 ILE X 16 2.291 -1.792 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE X 16 3.288 -2.459 -3.103 1.00 0.00 H new