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 USER MOD Single : X 8 CYS SG : rot -64:sc= -1.66! USER MOD Single : X 13 THR OG1 : rot -59:sc= 0.601 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 0.469 -10.327 -0.391 1.00 0.00 N ATOM 43 CA ARG X 4 -0.759 -9.574 -0.166 1.00 0.00 C ATOM 44 C ARG X 4 -0.848 -9.119 1.287 1.00 0.00 C ATOM 45 O ARG X 4 -1.698 -9.589 2.044 1.00 0.00 O ATOM 46 CB ARG X 4 -1.973 -10.439 -0.509 1.00 0.00 C ATOM 47 CG ARG X 4 -3.236 -9.574 -0.507 1.00 0.00 C ATOM 48 CD ARG X 4 -4.416 -10.384 -1.048 1.00 0.00 C ATOM 49 NE ARG X 4 -4.817 -11.402 -0.083 1.00 0.00 N ATOM 50 CZ ARG X 4 -4.264 -12.613 -0.082 1.00 0.00 C ATOM 51 NH1 ARG X 4 -4.650 -13.504 0.790 1.00 0.00 N ATOM 52 NH2 ARG X 4 -3.336 -12.910 -0.951 1.00 0.00 N ATOM 0 HA ARG X 4 -0.748 -8.695 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -1.838 -10.902 -1.487 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.073 -11.248 0.215 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -3.452 -9.230 0.505 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.081 -8.686 -1.119 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.255 -9.721 -1.257 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -4.140 -10.856 -1.991 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.536 -11.181 0.606 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -5.374 -13.272 1.470 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -4.227 -14.432 0.792 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -3.034 -12.214 -1.632 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -2.913 -13.838 -0.949 1.00 0.00 H new ATOM 66 N GLY X 5 0.034 -8.202 1.669 1.00 0.00 N ATOM 67 CA GLY X 5 0.045 -7.691 3.035 1.00 0.00 C ATOM 68 C GLY X 5 0.916 -6.444 3.142 1.00 0.00 C ATOM 69 O GLY X 5 0.412 -5.321 3.145 1.00 0.00 O ATOM 0 H GLY X 5 0.745 -7.800 1.058 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.972 -7.457 3.348 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.418 -8.459 3.712 1.00 0.00 H new ATOM 73 N PHE X 6 2.227 -6.649 3.229 1.00 0.00 N ATOM 74 CA PHE X 6 3.160 -5.534 3.336 1.00 0.00 C ATOM 75 C PHE X 6 2.812 -4.447 2.324 1.00 0.00 C ATOM 76 O PHE X 6 2.788 -3.261 2.656 1.00 0.00 O ATOM 77 CB PHE X 6 4.589 -6.022 3.092 1.00 0.00 C ATOM 78 CG PHE X 6 5.425 -5.768 4.323 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.930 -4.487 4.575 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.695 -6.814 5.213 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.705 -4.252 5.716 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.470 -6.579 6.355 1.00 0.00 C ATOM 83 CZ PHE X 6 6.975 -5.298 6.607 1.00 0.00 C ATOM 0 H PHE X 6 2.664 -7.571 3.228 1.00 0.00 H new ATOM 0 HA PHE X 6 3.086 -5.118 4.341 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.586 -7.086 2.855 1.00 0.00 H new ATOM 0 HB3 PHE X 6 5.020 -5.505 2.234 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.721 -3.680 3.888 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.305 -7.802 5.019 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.095 -3.264 5.910 1.00 0.00 H new ATOM 0 HE2 PHE X 6 6.678 -7.386 7.042 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.573 -5.116 7.488 1.00 0.00 H new ATOM 93 N SER X 7 2.543 -4.858 1.089 1.00 0.00 N ATOM 94 CA SER X 7 2.197 -3.910 0.037 1.00 0.00 C ATOM 95 C SER X 7 0.701 -3.613 0.053 1.00 0.00 C ATOM 96 O SER X 7 0.238 -2.667 -0.585 1.00 0.00 O ATOM 97 CB SER X 7 2.592 -4.476 -1.327 1.00 0.00 C ATOM 98 OG SER X 7 3.902 -4.035 -1.658 1.00 0.00 O ATOM 0 H SER X 7 2.558 -5.834 0.794 1.00 0.00 H new ATOM 0 HA SER X 7 2.741 -2.983 0.217 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.557 -5.565 -1.305 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.883 -4.150 -2.088 1.00 0.00 H new ATOM 0 HG SER X 7 4.158 -4.398 -2.531 1.00 0.00 H new ATOM 104 N CYS X 8 -0.050 -4.427 0.787 1.00 0.00 N ATOM 105 CA CYS X 8 -1.494 -4.242 0.879 1.00 0.00 C ATOM 106 C CYS X 8 -1.827 -3.067 1.792 1.00 0.00 C ATOM 107 O CYS X 8 -2.724 -2.275 1.499 1.00 0.00 O ATOM 108 CB CYS X 8 -2.150 -5.513 1.420 1.00 0.00 C ATOM 109 SG CYS X 8 -2.564 -5.283 3.167 1.00 0.00 S ATOM 0 H CYS X 8 0.313 -5.215 1.323 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.878 -4.032 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -3.050 -5.742 0.849 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.475 -6.361 1.304 1.00 0.00 H new ATOM 0 HG CYS X 8 -1.472 -5.123 3.854 1.00 0.00 H new ATOM 115 N LEU X 9 -1.102 -2.958 2.900 1.00 0.00 N ATOM 116 CA LEU X 9 -1.332 -1.874 3.849 1.00 0.00 C ATOM 117 C LEU X 9 -0.734 -0.571 3.328 1.00 0.00 C ATOM 118 O LEU X 9 -1.110 0.515 3.770 1.00 0.00 O ATOM 119 CB LEU X 9 -0.708 -2.220 5.202 1.00 0.00 C ATOM 120 CG LEU X 9 0.812 -2.309 5.057 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.458 -1.062 5.662 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.320 -3.551 5.793 1.00 0.00 C ATOM 0 H LEU X 9 -0.355 -3.602 3.162 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.408 -1.745 3.970 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.969 -1.461 5.939 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.105 -3.168 5.566 1.00 0.00 H new ATOM 0 HG LEU X 9 1.072 -2.377 4.001 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.541 -1.127 5.558 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.096 -0.176 5.141 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.198 -0.994 6.718 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.403 -3.617 5.691 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.058 -3.481 6.849 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.861 -4.441 5.364 1.00 0.00 H new ATOM 134 N LEU X 10 0.195 -0.686 2.384 1.00 0.00 N ATOM 135 CA LEU X 10 0.835 0.491 1.811 1.00 0.00 C ATOM 136 C LEU X 10 0.004 1.035 0.653 1.00 0.00 C ATOM 137 O LEU X 10 0.211 2.162 0.202 1.00 0.00 O ATOM 138 CB LEU X 10 2.238 0.131 1.309 1.00 0.00 C ATOM 139 CG LEU X 10 3.154 -0.183 2.500 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.501 -0.692 1.983 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.382 1.078 3.344 1.00 0.00 C ATOM 0 H LEU X 10 0.519 -1.575 2.003 1.00 0.00 H new ATOM 0 HA LEU X 10 0.912 1.256 2.584 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.186 -0.730 0.642 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.650 0.958 0.730 1.00 0.00 H new ATOM 0 HG LEU X 10 2.679 -0.945 3.119 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.154 -0.916 2.827 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.347 -1.596 1.394 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.964 0.073 1.359 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.033 0.840 4.185 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.849 1.848 2.730 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.426 1.443 3.718 1.00 0.00 H new ATOM 153 N LEU X 11 -0.940 0.228 0.179 1.00 0.00 N ATOM 154 CA LEU X 11 -1.800 0.639 -0.924 1.00 0.00 C ATOM 155 C LEU X 11 -2.883 1.592 -0.431 1.00 0.00 C ATOM 156 O LEU X 11 -3.384 2.424 -1.187 1.00 0.00 O ATOM 157 CB LEU X 11 -2.449 -0.590 -1.565 1.00 0.00 C ATOM 158 CG LEU X 11 -3.120 -0.188 -2.880 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.333 -0.773 -4.054 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.551 -0.730 -2.907 1.00 0.00 C ATOM 0 H LEU X 11 -1.128 -0.708 0.539 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.190 1.155 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.697 -1.357 -1.748 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.185 -1.021 -0.886 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.140 0.899 -2.961 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.811 -0.487 -4.991 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.313 -0.390 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.314 -1.860 -3.974 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.031 -0.444 -3.843 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.530 -1.817 -2.827 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.113 -0.315 -2.070 1.00 0.00 H new ATOM 172 N LEU X 12 -3.240 1.464 0.843 1.00 0.00 N ATOM 173 CA LEU X 12 -4.265 2.320 1.429 1.00 0.00 C ATOM 174 C LEU X 12 -3.739 3.739 1.611 1.00 0.00 C ATOM 175 O LEU X 12 -4.513 4.683 1.767 1.00 0.00 O ATOM 176 CB LEU X 12 -4.703 1.757 2.784 1.00 0.00 C ATOM 177 CG LEU X 12 -5.703 0.621 2.567 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.503 -0.448 3.643 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.127 1.173 2.656 1.00 0.00 C ATOM 0 H LEU X 12 -2.838 0.781 1.485 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.120 2.347 0.753 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.836 1.392 3.335 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.156 2.544 3.387 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.544 0.180 1.583 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.216 -1.258 3.488 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.488 -0.841 3.581 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.662 -0.008 4.627 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.841 0.364 2.501 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.285 1.614 3.640 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.270 1.935 1.890 1.00 0.00 H new ATOM 191 N THR X 13 -2.417 3.882 1.588 1.00 0.00 N ATOM 192 CA THR X 13 -1.798 5.192 1.750 1.00 0.00 C ATOM 193 C THR X 13 -1.501 5.814 0.389 1.00 0.00 C ATOM 194 O THR X 13 -1.403 7.034 0.261 1.00 0.00 O ATOM 195 CB THR X 13 -0.499 5.061 2.548 1.00 0.00 C ATOM 196 OG1 THR X 13 0.557 4.689 1.673 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.668 3.994 3.630 1.00 0.00 C ATOM 0 H THR X 13 -1.759 3.113 1.460 1.00 0.00 H new ATOM 0 HA THR X 13 -2.491 5.837 2.289 1.00 0.00 H new ATOM 0 HB THR X 13 -0.263 6.016 3.017 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.338 3.837 1.240 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.258 3.902 4.198 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.478 4.281 4.301 1.00 0.00 H new ATOM 0 HG23 THR X 13 -0.905 3.038 3.164 1.00 0.00 H new ATOM 216 N GLU X 15 1.105 4.515 -1.458 1.00 0.00 N ATOM 217 CA GLU X 15 2.526 4.269 -1.673 1.00 0.00 C ATOM 218 C GLU X 15 2.739 3.423 -2.926 1.00 0.00 C ATOM 219 O GLU X 15 3.278 3.901 -3.924 1.00 0.00 O ATOM 220 CB GLU X 15 3.121 3.552 -0.460 1.00 0.00 C ATOM 221 CG GLU X 15 4.022 4.517 0.313 1.00 0.00 C ATOM 222 CD GLU X 15 5.286 4.808 -0.489 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.754 3.907 -1.166 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.766 5.926 -0.415 1.00 0.00 O ATOM 0 HA GLU X 15 3.027 5.228 -1.808 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.323 3.186 0.186 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.694 2.683 -0.783 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.487 5.445 0.513 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.286 4.086 1.279 1.00 0.00 H new ATOM 231 N ILE X 16 2.312 2.166 -2.867 1.00 0.00 N ATOM 232 CA ILE X 16 2.462 1.266 -4.006 1.00 0.00 C ATOM 233 C ILE X 16 1.406 1.562 -5.067 1.00 0.00 C ATOM 234 O ILE X 16 0.630 0.683 -5.443 1.00 0.00 O ATOM 235 CB ILE X 16 2.331 -0.187 -3.545 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.148 -0.396 -2.265 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.848 -1.122 -4.640 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.568 0.141 -2.460 1.00 0.00 C ATOM 0 H ILE X 16 1.863 1.750 -2.051 1.00 0.00 H new ATOM 0 HA ILE X 16 3.450 1.422 -4.440 1.00 0.00 H new ATOM 0 HB ILE X 16 1.283 -0.409 -3.346 1.00 0.00 H new ATOM 0 HG12 ILE X 16 2.668 0.114 -1.430 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.182 -1.456 -2.014 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.754 -2.156 -4.310 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.263 -0.977 -5.548 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.896 -0.900 -4.843 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.143 -0.011 -1.547 1.00 0.00 H new ATOM 0 HD12 ILE X 16 5.048 -0.389 -3.283 1.00 0.00 H new ATOM 0 HD13 ILE X 16 4.526 1.206 -2.690 1.00 0.00 H new