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 180:sc= -0.481 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 0.482 -10.478 0.833 1.00 0.00 N ATOM 43 CA ARG X 4 -0.901 -10.067 1.047 1.00 0.00 C ATOM 44 C ARG X 4 -1.030 -9.275 2.344 1.00 0.00 C ATOM 45 O ARG X 4 -2.030 -9.386 3.053 1.00 0.00 O ATOM 46 CB ARG X 4 -1.809 -11.297 1.105 1.00 0.00 C ATOM 47 CG ARG X 4 -3.228 -10.904 0.691 1.00 0.00 C ATOM 48 CD ARG X 4 -4.202 -12.016 1.085 1.00 0.00 C ATOM 49 NE ARG X 4 -3.699 -13.309 0.637 1.00 0.00 N ATOM 50 CZ ARG X 4 -3.680 -13.630 -0.652 1.00 0.00 C ATOM 51 NH1 ARG X 4 -3.224 -14.795 -1.028 1.00 0.00 N ATOM 52 NH2 ARG X 4 -4.117 -12.783 -1.542 1.00 0.00 N ATOM 0 HA ARG X 4 -1.204 -9.431 0.215 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -1.428 -12.075 0.443 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -1.814 -11.711 2.113 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -3.513 -9.969 1.173 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.270 -10.734 -0.385 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -4.337 -12.025 2.167 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.180 -11.826 0.644 1.00 0.00 H new ATOM 0 HE ARG X 4 -3.356 -13.979 1.325 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -2.883 -15.458 -0.332 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -3.209 -15.042 -2.018 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -4.474 -11.874 -1.249 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -4.102 -13.030 -2.532 1.00 0.00 H new ATOM 66 N GLY X 5 -0.012 -8.477 2.649 1.00 0.00 N ATOM 67 CA GLY X 5 -0.023 -7.670 3.863 1.00 0.00 C ATOM 68 C GLY X 5 0.842 -6.426 3.698 1.00 0.00 C ATOM 69 O GLY X 5 0.333 -5.333 3.450 1.00 0.00 O ATOM 0 H GLY X 5 0.826 -8.372 2.076 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.046 -7.378 4.101 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.342 -8.263 4.702 1.00 0.00 H new ATOM 73 N PHE X 6 2.152 -6.598 3.838 1.00 0.00 N ATOM 74 CA PHE X 6 3.078 -5.480 3.702 1.00 0.00 C ATOM 75 C PHE X 6 2.743 -4.655 2.464 1.00 0.00 C ATOM 76 O PHE X 6 2.525 -3.446 2.554 1.00 0.00 O ATOM 77 CB PHE X 6 4.513 -5.999 3.598 1.00 0.00 C ATOM 78 CG PHE X 6 5.324 -5.474 4.760 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.207 -6.069 6.021 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.193 -4.391 4.574 1.00 0.00 C ATOM 81 CE1 PHE X 6 5.958 -5.582 7.097 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.944 -3.905 5.651 1.00 0.00 C ATOM 83 CZ PHE X 6 6.827 -4.500 6.912 1.00 0.00 C ATOM 0 H PHE X 6 2.594 -7.494 4.044 1.00 0.00 H new ATOM 0 HA PHE X 6 2.984 -4.846 4.584 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.518 -7.089 3.600 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.959 -5.680 2.656 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.537 -6.904 6.164 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.284 -3.931 3.601 1.00 0.00 H new ATOM 0 HE1 PHE X 6 5.867 -6.041 8.070 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.614 -3.070 5.508 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.407 -4.125 7.742 1.00 0.00 H new ATOM 93 N SER X 7 2.702 -5.314 1.313 1.00 0.00 N ATOM 94 CA SER X 7 2.391 -4.630 0.062 1.00 0.00 C ATOM 95 C SER X 7 0.884 -4.459 -0.093 1.00 0.00 C ATOM 96 O SER X 7 0.398 -4.105 -1.168 1.00 0.00 O ATOM 97 CB SER X 7 2.940 -5.429 -1.120 1.00 0.00 C ATOM 98 OG SER X 7 2.957 -4.603 -2.276 1.00 0.00 O ATOM 0 H SER X 7 2.879 -6.314 1.218 1.00 0.00 H new ATOM 0 HA SER X 7 2.857 -3.645 0.082 1.00 0.00 H new ATOM 0 HB2 SER X 7 3.946 -5.784 -0.898 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.323 -6.310 -1.297 1.00 0.00 H new ATOM 0 HG SER X 7 3.310 -5.111 -3.036 1.00 0.00 H new ATOM 104 N CYS X 8 0.150 -4.711 0.986 1.00 0.00 N ATOM 105 CA CYS X 8 -1.303 -4.582 0.961 1.00 0.00 C ATOM 106 C CYS X 8 -1.743 -3.309 1.676 1.00 0.00 C ATOM 107 O CYS X 8 -2.709 -2.662 1.273 1.00 0.00 O ATOM 108 CB CYS X 8 -1.946 -5.795 1.635 1.00 0.00 C ATOM 109 SG CYS X 8 -3.255 -6.454 0.573 1.00 0.00 S ATOM 0 H CYS X 8 0.535 -5.004 1.884 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.625 -4.530 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.194 -6.562 1.821 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.358 -5.510 2.603 1.00 0.00 H new ATOM 0 HG CYS X 8 -3.800 -7.486 1.145 1.00 0.00 H new ATOM 115 N LEU X 9 -1.029 -2.957 2.740 1.00 0.00 N ATOM 116 CA LEU X 9 -1.359 -1.759 3.505 1.00 0.00 C ATOM 117 C LEU X 9 -0.796 -0.514 2.827 1.00 0.00 C ATOM 118 O LEU X 9 -1.235 0.603 3.098 1.00 0.00 O ATOM 119 CB LEU X 9 -0.794 -1.871 4.922 1.00 0.00 C ATOM 120 CG LEU X 9 0.733 -1.940 4.860 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.324 -0.609 5.327 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.228 -3.064 5.772 1.00 0.00 C ATOM 0 H LEU X 9 -0.225 -3.478 3.090 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.444 -1.671 3.553 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.106 -1.013 5.518 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.189 -2.760 5.413 1.00 0.00 H new ATOM 0 HG LEU X 9 1.047 -2.137 3.835 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.412 -0.658 5.283 1.00 0.00 H new ATOM 0 HD12 LEU X 9 0.971 0.193 4.679 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.011 -0.412 6.352 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.316 -3.115 5.729 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.914 -2.866 6.797 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.807 -4.013 5.441 1.00 0.00 H new ATOM 134 N LEU X 10 0.175 -0.714 1.940 1.00 0.00 N ATOM 135 CA LEU X 10 0.786 0.402 1.228 1.00 0.00 C ATOM 136 C LEU X 10 -0.111 0.853 0.081 1.00 0.00 C ATOM 137 O LEU X 10 0.066 1.939 -0.471 1.00 0.00 O ATOM 138 CB LEU X 10 2.154 -0.015 0.680 1.00 0.00 C ATOM 139 CG LEU X 10 3.101 -0.345 1.840 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.418 -0.886 1.281 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.382 0.916 2.667 1.00 0.00 C ATOM 0 H LEU X 10 0.552 -1.631 1.699 1.00 0.00 H new ATOM 0 HA LEU X 10 0.914 1.232 1.923 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.046 -0.883 0.029 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.573 0.788 0.074 1.00 0.00 H new ATOM 0 HG LEU X 10 2.633 -1.094 2.479 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.093 -1.121 2.104 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.224 -1.788 0.701 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.877 -0.134 0.639 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.055 0.670 3.488 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.844 1.672 2.032 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.446 1.303 3.069 1.00 0.00 H new ATOM 153 N LEU X 11 -1.077 0.011 -0.271 1.00 0.00 N ATOM 154 CA LEU X 11 -2.003 0.330 -1.351 1.00 0.00 C ATOM 155 C LEU X 11 -3.098 1.267 -0.850 1.00 0.00 C ATOM 156 O LEU X 11 -3.933 1.734 -1.625 1.00 0.00 O ATOM 157 CB LEU X 11 -2.636 -0.957 -1.889 1.00 0.00 C ATOM 158 CG LEU X 11 -3.194 -0.711 -3.292 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.199 -1.221 -4.336 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.521 -1.459 -3.447 1.00 0.00 C ATOM 0 H LEU X 11 -1.238 -0.893 0.173 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.451 0.825 -2.150 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.893 -1.754 -1.917 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.433 -1.287 -1.223 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.355 0.357 -3.437 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.598 -1.045 -5.335 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.252 -0.692 -4.225 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.037 -2.289 -4.193 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -4.922 -1.286 -4.446 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.356 -2.527 -3.302 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.231 -1.098 -2.703 1.00 0.00 H new ATOM 172 N LEU X 12 -3.085 1.536 0.452 1.00 0.00 N ATOM 173 CA LEU X 12 -4.079 2.417 1.054 1.00 0.00 C ATOM 174 C LEU X 12 -3.467 3.787 1.330 1.00 0.00 C ATOM 175 O LEU X 12 -4.126 4.816 1.175 1.00 0.00 O ATOM 176 CB LEU X 12 -4.620 1.761 2.346 1.00 0.00 C ATOM 177 CG LEU X 12 -4.389 2.635 3.592 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.241 3.907 3.515 1.00 0.00 C ATOM 179 CD2 LEU X 12 -4.804 1.841 4.833 1.00 0.00 C ATOM 0 H LEU X 12 -2.401 1.159 1.107 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.913 2.565 0.368 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -5.687 1.570 2.233 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.136 0.795 2.489 1.00 0.00 H new ATOM 0 HG LEU X 12 -3.336 2.912 3.645 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.068 4.515 4.403 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.967 4.475 2.626 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -6.295 3.636 3.461 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -4.645 2.449 5.724 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -5.858 1.574 4.759 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -4.204 0.933 4.902 1.00 0.00 H new ATOM 191 N THR X 13 -2.206 3.790 1.745 1.00 0.00 N ATOM 192 CA THR X 13 -1.512 5.035 2.048 1.00 0.00 C ATOM 193 C THR X 13 -1.182 5.795 0.767 1.00 0.00 C ATOM 194 O THR X 13 -0.808 6.968 0.809 1.00 0.00 O ATOM 195 CB THR X 13 -0.223 4.736 2.818 1.00 0.00 C ATOM 196 OG1 THR X 13 0.716 4.123 1.947 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.531 3.795 3.985 1.00 0.00 C ATOM 0 H THR X 13 -1.646 2.948 1.879 1.00 0.00 H new ATOM 0 HA THR X 13 -2.166 5.655 2.660 1.00 0.00 H new ATOM 0 HB THR X 13 0.194 5.666 3.205 1.00 0.00 H new ATOM 0 HG1 THR X 13 1.542 3.933 2.438 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.387 3.582 4.533 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.251 4.267 4.653 1.00 0.00 H new ATOM 0 HG23 THR X 13 -0.948 2.864 3.601 1.00 0.00 H new ATOM 216 N GLU X 15 1.090 4.626 -1.340 1.00 0.00 N ATOM 217 CA GLU X 15 2.491 4.335 -1.619 1.00 0.00 C ATOM 218 C GLU X 15 2.632 3.608 -2.953 1.00 0.00 C ATOM 219 O GLU X 15 3.233 4.130 -3.893 1.00 0.00 O ATOM 220 CB GLU X 15 3.074 3.473 -0.499 1.00 0.00 C ATOM 221 CG GLU X 15 4.036 4.311 0.345 1.00 0.00 C ATOM 222 CD GLU X 15 5.302 4.611 -0.450 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.120 5.372 0.041 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.436 4.074 -1.537 1.00 0.00 O ATOM 0 HA GLU X 15 3.037 5.277 -1.675 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.272 3.081 0.127 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.597 2.615 -0.921 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.555 5.242 0.643 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.290 3.776 1.260 1.00 0.00 H new ATOM 231 N ILE X 16 2.073 2.404 -3.031 1.00 0.00 N ATOM 232 CA ILE X 16 2.146 1.620 -4.259 1.00 0.00 C ATOM 233 C ILE X 16 1.157 2.152 -5.292 1.00 0.00 C ATOM 234 O ILE X 16 0.375 1.396 -5.868 1.00 0.00 O ATOM 235 CB ILE X 16 1.837 0.153 -3.963 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.877 -0.395 -2.984 1.00 0.00 C ATOM 237 CG2 ILE X 16 1.888 -0.654 -5.262 1.00 0.00 C ATOM 238 CD1 ILE X 16 2.414 -1.753 -2.459 1.00 0.00 C ATOM 0 H ILE X 16 1.569 1.954 -2.267 1.00 0.00 H new ATOM 0 HA ILE X 16 3.156 1.703 -4.661 1.00 0.00 H new ATOM 0 HB ILE X 16 0.842 0.072 -3.525 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.842 -0.495 -3.480 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.014 0.300 -2.156 1.00 0.00 H new ATOM 0 HG21 ILE X 16 1.667 -1.700 -5.049 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.150 -0.263 -5.963 1.00 0.00 H new ATOM 0 HG23 ILE X 16 2.883 -0.575 -5.701 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.154 -2.145 -1.761 1.00 0.00 H new ATOM 0 HD12 ILE X 16 1.458 -1.639 -1.948 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.299 -2.446 -3.293 1.00 0.00 H new