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 -35:sc= 0.194 USER MOD Single : X 8 CYS SG : rot -67:sc= -1.64! USER MOD Single : X 13 THR OG1 : rot -58:sc= 0.303 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 0.000 -10.026 -0.315 1.00 0.00 N ATOM 43 CA ARG X 4 -1.274 -9.390 0.006 1.00 0.00 C ATOM 44 C ARG X 4 -1.247 -8.821 1.421 1.00 0.00 C ATOM 45 O ARG X 4 -2.213 -8.957 2.173 1.00 0.00 O ATOM 46 CB ARG X 4 -2.411 -10.406 -0.117 1.00 0.00 C ATOM 47 CG ARG X 4 -2.706 -10.664 -1.597 1.00 0.00 C ATOM 48 CD ARG X 4 -3.866 -11.654 -1.720 1.00 0.00 C ATOM 49 NE ARG X 4 -5.097 -10.950 -2.058 1.00 0.00 N ATOM 50 CZ ARG X 4 -5.343 -10.550 -3.302 1.00 0.00 C ATOM 51 NH1 ARG X 4 -6.453 -9.923 -3.579 1.00 0.00 N ATOM 52 NH2 ARG X 4 -4.473 -10.786 -4.246 1.00 0.00 N ATOM 0 HA ARG X 4 -1.439 -8.574 -0.698 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.136 -11.337 0.378 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.304 -10.031 0.383 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.957 -9.729 -2.097 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -1.820 -11.062 -2.092 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -3.641 -12.396 -2.486 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -3.993 -12.194 -0.782 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.782 -10.761 -1.327 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -7.133 -9.739 -2.841 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -6.641 -9.616 -4.533 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -3.606 -11.277 -4.029 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -4.661 -10.480 -5.201 1.00 0.00 H new ATOM 66 N GLY X 5 -0.137 -8.184 1.776 1.00 0.00 N ATOM 67 CA GLY X 5 0.005 -7.598 3.104 1.00 0.00 C ATOM 68 C GLY X 5 0.927 -6.385 3.068 1.00 0.00 C ATOM 69 O GLY X 5 0.467 -5.243 3.076 1.00 0.00 O ATOM 0 H GLY X 5 0.673 -8.060 1.168 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.974 -7.304 3.483 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.403 -8.342 3.793 1.00 0.00 H new ATOM 73 N PHE X 6 2.231 -6.640 3.029 1.00 0.00 N ATOM 74 CA PHE X 6 3.210 -5.559 2.993 1.00 0.00 C ATOM 75 C PHE X 6 2.810 -4.506 1.965 1.00 0.00 C ATOM 76 O PHE X 6 2.808 -3.310 2.257 1.00 0.00 O ATOM 77 CB PHE X 6 4.591 -6.118 2.642 1.00 0.00 C ATOM 78 CG PHE X 6 5.549 -5.838 3.775 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.326 -4.673 3.764 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.663 -6.744 4.836 1.00 0.00 C ATOM 81 CE1 PHE X 6 7.215 -4.413 4.813 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.552 -6.485 5.886 1.00 0.00 C ATOM 83 CZ PHE X 6 7.329 -5.320 5.875 1.00 0.00 C ATOM 0 H PHE X 6 2.632 -7.578 3.022 1.00 0.00 H new ATOM 0 HA PHE X 6 3.245 -5.093 3.978 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.526 -7.191 2.463 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.956 -5.663 1.721 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.239 -3.974 2.945 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.065 -7.643 4.845 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.813 -3.514 4.804 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.639 -7.184 6.705 1.00 0.00 H new ATOM 0 HZ PHE X 6 8.016 -5.121 6.684 1.00 0.00 H new ATOM 93 N SER X 7 2.474 -4.957 0.761 1.00 0.00 N ATOM 94 CA SER X 7 2.074 -4.041 -0.303 1.00 0.00 C ATOM 95 C SER X 7 0.587 -3.715 -0.202 1.00 0.00 C ATOM 96 O SER X 7 0.069 -2.896 -0.960 1.00 0.00 O ATOM 97 CB SER X 7 2.370 -4.665 -1.666 1.00 0.00 C ATOM 98 OG SER X 7 2.280 -3.663 -2.670 1.00 0.00 O ATOM 0 H SER X 7 2.470 -5.943 0.498 1.00 0.00 H new ATOM 0 HA SER X 7 2.643 -3.118 -0.194 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.365 -5.109 -1.667 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.662 -5.468 -1.873 1.00 0.00 H new ATOM 0 HG SER X 7 1.572 -3.027 -2.435 1.00 0.00 H new ATOM 104 N CYS X 8 -0.093 -4.363 0.738 1.00 0.00 N ATOM 105 CA CYS X 8 -1.521 -4.136 0.927 1.00 0.00 C ATOM 106 C CYS X 8 -1.758 -2.936 1.841 1.00 0.00 C ATOM 107 O CYS X 8 -2.649 -2.123 1.594 1.00 0.00 O ATOM 108 CB CYS X 8 -2.173 -5.378 1.534 1.00 0.00 C ATOM 109 SG CYS X 8 -2.506 -5.091 3.290 1.00 0.00 S ATOM 0 H CYS X 8 0.318 -5.044 1.376 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.968 -3.931 -0.046 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -3.101 -5.607 1.010 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.518 -6.241 1.414 1.00 0.00 H new ATOM 0 HG CYS X 8 -1.381 -4.994 3.935 1.00 0.00 H new ATOM 115 N LEU X 9 -0.957 -2.834 2.895 1.00 0.00 N ATOM 116 CA LEU X 9 -1.093 -1.729 3.839 1.00 0.00 C ATOM 117 C LEU X 9 -0.544 -0.439 3.237 1.00 0.00 C ATOM 118 O LEU X 9 -0.894 0.658 3.673 1.00 0.00 O ATOM 119 CB LEU X 9 -0.348 -2.050 5.135 1.00 0.00 C ATOM 120 CG LEU X 9 1.148 -2.186 4.846 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.879 -0.939 5.347 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.695 -3.420 5.565 1.00 0.00 C ATOM 0 H LEU X 9 -0.213 -3.496 3.117 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.152 -1.592 4.057 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.517 -1.262 5.868 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.731 -2.975 5.567 1.00 0.00 H new ATOM 0 HG LEU X 9 1.303 -2.292 3.772 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.945 -1.035 5.141 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.489 -0.059 4.836 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.725 -0.834 6.421 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.761 -3.518 5.360 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.540 -3.314 6.639 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.174 -4.309 5.210 1.00 0.00 H new ATOM 134 N LEU X 10 0.314 -0.576 2.231 1.00 0.00 N ATOM 135 CA LEU X 10 0.900 0.588 1.576 1.00 0.00 C ATOM 136 C LEU X 10 -0.060 1.151 0.533 1.00 0.00 C ATOM 137 O LEU X 10 0.050 2.313 0.139 1.00 0.00 O ATOM 138 CB LEU X 10 2.221 0.203 0.903 1.00 0.00 C ATOM 139 CG LEU X 10 3.252 -0.199 1.966 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.517 -0.716 1.277 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.614 1.010 2.839 1.00 0.00 C ATOM 0 H LEU X 10 0.617 -1.474 1.854 1.00 0.00 H new ATOM 0 HA LEU X 10 1.089 1.351 2.332 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.059 -0.623 0.211 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.598 1.041 0.317 1.00 0.00 H new ATOM 0 HG LEU X 10 2.824 -0.979 2.595 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.251 -1.002 2.031 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.269 -1.583 0.664 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.933 0.068 0.645 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.346 0.711 3.589 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.036 1.797 2.214 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.718 1.382 3.335 1.00 0.00 H new ATOM 153 N LEU X 11 -1.000 0.322 0.091 1.00 0.00 N ATOM 154 CA LEU X 11 -1.974 0.750 -0.907 1.00 0.00 C ATOM 155 C LEU X 11 -3.024 1.661 -0.275 1.00 0.00 C ATOM 156 O LEU X 11 -3.538 2.573 -0.923 1.00 0.00 O ATOM 157 CB LEU X 11 -2.660 -0.469 -1.527 1.00 0.00 C ATOM 158 CG LEU X 11 -2.396 -0.496 -3.033 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.995 -1.768 -3.634 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.041 0.728 -3.688 1.00 0.00 C ATOM 0 H LEU X 11 -1.108 -0.642 0.405 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.448 1.304 -1.685 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -2.286 -1.383 -1.066 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.733 -0.431 -1.336 1.00 0.00 H new ATOM 0 HG LEU X 11 -1.321 -0.480 -3.212 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.807 -1.787 -4.707 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.536 -2.641 -3.170 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -4.070 -1.784 -3.454 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -2.852 0.708 -4.761 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.116 0.713 -3.508 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -2.615 1.636 -3.262 1.00 0.00 H new ATOM 172 N LEU X 12 -3.335 1.408 0.993 1.00 0.00 N ATOM 173 CA LEU X 12 -4.323 2.214 1.701 1.00 0.00 C ATOM 174 C LEU X 12 -3.776 3.610 1.981 1.00 0.00 C ATOM 175 O LEU X 12 -4.354 4.369 2.758 1.00 0.00 O ATOM 176 CB LEU X 12 -4.699 1.539 3.022 1.00 0.00 C ATOM 177 CG LEU X 12 -5.649 0.372 2.751 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.350 -0.767 3.727 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.095 0.839 2.943 1.00 0.00 C ATOM 0 H LEU X 12 -2.921 0.658 1.547 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.209 2.302 1.072 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.802 1.181 3.527 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.173 2.260 3.688 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.511 0.020 1.729 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.027 -1.599 3.534 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.320 -1.099 3.594 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.489 -0.416 4.749 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.774 0.009 2.750 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.231 1.189 3.966 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.310 1.652 2.249 1.00 0.00 H new ATOM 191 N THR X 13 -2.656 3.939 1.345 1.00 0.00 N ATOM 192 CA THR X 13 -2.039 5.247 1.536 1.00 0.00 C ATOM 193 C THR X 13 -1.531 5.803 0.209 1.00 0.00 C ATOM 194 O THR X 13 -1.214 6.987 0.103 1.00 0.00 O ATOM 195 CB THR X 13 -0.875 5.132 2.523 1.00 0.00 C ATOM 196 OG1 THR X 13 0.327 4.884 1.808 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.141 3.982 3.495 1.00 0.00 C ATOM 0 H THR X 13 -2.161 3.324 0.699 1.00 0.00 H new ATOM 0 HA THR X 13 -2.791 5.928 1.935 1.00 0.00 H new ATOM 0 HB THR X 13 -0.779 6.062 3.083 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.231 4.064 1.281 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.312 3.900 4.198 1.00 0.00 H new ATOM 0 HG22 THR X 13 -2.063 4.175 4.043 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.238 3.050 2.938 1.00 0.00 H new ATOM 216 N GLU X 15 1.132 4.639 -1.181 1.00 0.00 N ATOM 217 CA GLU X 15 2.578 4.465 -1.159 1.00 0.00 C ATOM 218 C GLU X 15 3.026 3.614 -2.342 1.00 0.00 C ATOM 219 O GLU X 15 3.983 3.956 -3.036 1.00 0.00 O ATOM 220 CB GLU X 15 3.006 3.794 0.148 1.00 0.00 C ATOM 221 CG GLU X 15 3.586 4.847 1.096 1.00 0.00 C ATOM 222 CD GLU X 15 4.977 5.262 0.626 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.314 6.423 0.791 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.684 4.412 0.108 1.00 0.00 O ATOM 0 HA GLU X 15 3.047 5.446 -1.230 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.152 3.301 0.613 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.749 3.022 -0.053 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.930 5.717 1.131 1.00 0.00 H new ATOM 0 HG3 GLU X 15 3.639 4.447 2.108 1.00 0.00 H new ATOM 231 N ILE X 16 2.322 2.506 -2.564 1.00 0.00 N ATOM 232 CA ILE X 16 2.647 1.606 -3.668 1.00 0.00 C ATOM 233 C ILE X 16 1.524 1.610 -4.702 1.00 0.00 C ATOM 234 O ILE X 16 0.721 0.678 -4.768 1.00 0.00 O ATOM 235 CB ILE X 16 2.864 0.182 -3.142 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.999 0.179 -2.106 1.00 0.00 C ATOM 237 CG2 ILE X 16 3.226 -0.750 -4.303 1.00 0.00 C ATOM 238 CD1 ILE X 16 5.353 -0.004 -2.801 1.00 0.00 C ATOM 0 H ILE X 16 1.527 2.211 -1.997 1.00 0.00 H new ATOM 0 HA ILE X 16 3.565 1.954 -4.142 1.00 0.00 H new ATOM 0 HB ILE X 16 1.945 -0.169 -2.672 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.993 1.115 -1.547 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.841 -0.624 -1.386 1.00 0.00 H new ATOM 0 HG21 ILE X 16 3.379 -1.761 -3.924 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.416 -0.755 -5.032 1.00 0.00 H new ATOM 0 HG23 ILE X 16 4.141 -0.399 -4.780 1.00 0.00 H new ATOM 0 HD11 ILE X 16 6.148 -0.004 -2.055 1.00 0.00 H new ATOM 0 HD12 ILE X 16 5.360 -0.952 -3.339 1.00 0.00 H new ATOM 0 HD13 ILE X 16 5.515 0.814 -3.503 1.00 0.00 H new