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 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -6:sc= 0.999 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 -1.177 -10.042 0.872 1.00 0.00 N ATOM 43 CA ARG X 4 -2.262 -9.266 1.460 1.00 0.00 C ATOM 44 C ARG X 4 -1.808 -8.605 2.758 1.00 0.00 C ATOM 45 O ARG X 4 -2.537 -8.596 3.749 1.00 0.00 O ATOM 46 CB ARG X 4 -3.462 -10.174 1.741 1.00 0.00 C ATOM 47 CG ARG X 4 -4.730 -9.327 1.851 1.00 0.00 C ATOM 48 CD ARG X 4 -5.719 -10.008 2.798 1.00 0.00 C ATOM 49 NE ARG X 4 -5.295 -9.833 4.183 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.018 -10.314 5.189 1.00 0.00 C ATOM 51 NH1 ARG X 4 -5.617 -10.144 6.420 1.00 0.00 N ATOM 52 NH2 ARG X 4 -7.128 -10.956 4.947 1.00 0.00 N ATOM 0 HA ARG X 4 -2.551 -8.489 0.752 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -3.571 -10.908 0.942 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.302 -10.730 2.665 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.484 -8.331 2.220 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -5.181 -9.200 0.867 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -6.715 -9.587 2.659 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -5.786 -11.070 2.562 1.00 0.00 H new ATOM 0 HE ARG X 4 -4.429 -9.333 4.383 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -4.749 -9.642 6.609 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -6.171 -10.513 7.193 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -7.441 -11.089 3.985 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -7.683 -11.325 5.719 1.00 0.00 H new ATOM 66 N GLY X 5 -0.599 -8.052 2.742 1.00 0.00 N ATOM 67 CA GLY X 5 -0.058 -7.391 3.924 1.00 0.00 C ATOM 68 C GLY X 5 0.896 -6.268 3.532 1.00 0.00 C ATOM 69 O GLY X 5 0.496 -5.109 3.424 1.00 0.00 O ATOM 0 H GLY X 5 0.020 -8.048 1.931 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.873 -6.988 4.525 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.466 -8.118 4.544 1.00 0.00 H new ATOM 73 N PHE X 6 2.160 -6.620 3.320 1.00 0.00 N ATOM 74 CA PHE X 6 3.165 -5.633 2.940 1.00 0.00 C ATOM 75 C PHE X 6 2.636 -4.732 1.829 1.00 0.00 C ATOM 76 O PHE X 6 2.559 -3.515 1.987 1.00 0.00 O ATOM 77 CB PHE X 6 4.436 -6.338 2.466 1.00 0.00 C ATOM 78 CG PHE X 6 5.601 -5.908 3.327 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.432 -4.863 2.907 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.849 -6.556 4.543 1.00 0.00 C ATOM 81 CE1 PHE X 6 7.511 -4.464 3.705 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.929 -6.157 5.340 1.00 0.00 C ATOM 83 CZ PHE X 6 7.760 -5.111 4.921 1.00 0.00 C ATOM 0 H PHE X 6 2.511 -7.574 3.404 1.00 0.00 H new ATOM 0 HA PHE X 6 3.394 -5.020 3.812 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.308 -7.419 2.522 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.632 -6.094 1.422 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.241 -4.365 1.968 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.208 -7.363 4.866 1.00 0.00 H new ATOM 0 HE1 PHE X 6 8.152 -3.657 3.382 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.121 -6.656 6.278 1.00 0.00 H new ATOM 0 HZ PHE X 6 8.593 -4.803 5.536 1.00 0.00 H new ATOM 93 N SER X 7 2.274 -5.340 0.704 1.00 0.00 N ATOM 94 CA SER X 7 1.753 -4.582 -0.428 1.00 0.00 C ATOM 95 C SER X 7 0.294 -4.205 -0.195 1.00 0.00 C ATOM 96 O SER X 7 -0.395 -3.758 -1.112 1.00 0.00 O ATOM 97 CB SER X 7 1.869 -5.411 -1.707 1.00 0.00 C ATOM 98 OG SER X 7 3.206 -5.350 -2.186 1.00 0.00 O ATOM 0 H SER X 7 2.331 -6.347 0.552 1.00 0.00 H new ATOM 0 HA SER X 7 2.340 -3.669 -0.531 1.00 0.00 H new ATOM 0 HB2 SER X 7 1.588 -6.446 -1.510 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.182 -5.032 -2.463 1.00 0.00 H new ATOM 0 HG SER X 7 3.285 -5.882 -3.005 1.00 0.00 H new ATOM 104 N CYS X 8 -0.170 -4.389 1.037 1.00 0.00 N ATOM 105 CA CYS X 8 -1.550 -4.065 1.380 1.00 0.00 C ATOM 106 C CYS X 8 -1.618 -2.746 2.143 1.00 0.00 C ATOM 107 O CYS X 8 -2.496 -1.919 1.894 1.00 0.00 O ATOM 108 CB CYS X 8 -2.151 -5.183 2.236 1.00 0.00 C ATOM 109 SG CYS X 8 -3.955 -5.132 2.111 1.00 0.00 S ATOM 0 H CYS X 8 0.385 -4.758 1.809 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.120 -3.967 0.456 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.780 -6.152 1.902 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.844 -5.065 3.275 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.467 -6.082 2.836 1.00 0.00 H new ATOM 115 N LEU X 9 -0.688 -2.555 3.073 1.00 0.00 N ATOM 116 CA LEU X 9 -0.656 -1.331 3.865 1.00 0.00 C ATOM 117 C LEU X 9 -0.166 -0.159 3.021 1.00 0.00 C ATOM 118 O LEU X 9 -0.423 1.001 3.344 1.00 0.00 O ATOM 119 CB LEU X 9 0.264 -1.514 5.075 1.00 0.00 C ATOM 120 CG LEU X 9 1.693 -1.773 4.598 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.561 -0.548 4.894 1.00 0.00 C ATOM 122 CD2 LEU X 9 2.260 -2.989 5.333 1.00 0.00 C ATOM 0 H LEU X 9 0.048 -3.226 3.296 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.668 -1.117 4.209 1.00 0.00 H new ATOM 0 HB2 LEU X 9 0.235 -0.624 5.704 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.083 -2.348 5.686 1.00 0.00 H new ATOM 0 HG LEU X 9 1.690 -1.964 3.525 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.580 -0.733 4.554 1.00 0.00 H new ATOM 0 HD12 LEU X 9 2.156 0.319 4.372 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.566 -0.356 5.967 1.00 0.00 H new ATOM 0 HD21 LEU X 9 3.279 -3.176 4.995 1.00 0.00 H new ATOM 0 HD22 LEU X 9 2.263 -2.797 6.406 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.642 -3.862 5.123 1.00 0.00 H new ATOM 134 N LEU X 10 0.537 -0.468 1.936 1.00 0.00 N ATOM 135 CA LEU X 10 1.054 0.572 1.051 1.00 0.00 C ATOM 136 C LEU X 10 -0.069 1.148 0.195 1.00 0.00 C ATOM 137 O LEU X 10 -0.162 2.361 0.011 1.00 0.00 O ATOM 138 CB LEU X 10 2.143 -0.006 0.142 1.00 0.00 C ATOM 139 CG LEU X 10 3.323 -0.497 0.989 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.350 -1.177 0.083 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.987 0.686 1.705 1.00 0.00 C ATOM 0 H LEU X 10 0.761 -1.421 1.649 1.00 0.00 H new ATOM 0 HA LEU X 10 1.478 1.367 1.664 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.739 -0.830 -0.446 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.481 0.753 -0.563 1.00 0.00 H new ATOM 0 HG LEU X 10 2.956 -1.205 1.732 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.190 -1.527 0.683 1.00 0.00 H new ATOM 0 HD12 LEU X 10 3.886 -2.025 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.707 -0.465 -0.661 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.824 0.326 2.304 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.350 1.401 0.967 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.260 1.173 2.354 1.00 0.00 H new ATOM 153 N LEU X 11 -0.919 0.270 -0.326 1.00 0.00 N ATOM 154 CA LEU X 11 -2.034 0.703 -1.162 1.00 0.00 C ATOM 155 C LEU X 11 -3.086 1.420 -0.322 1.00 0.00 C ATOM 156 O LEU X 11 -3.750 2.341 -0.796 1.00 0.00 O ATOM 157 CB LEU X 11 -2.666 -0.505 -1.855 1.00 0.00 C ATOM 158 CG LEU X 11 -3.662 -0.025 -2.912 1.00 0.00 C ATOM 159 CD1 LEU X 11 -3.106 -0.315 -4.308 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.991 -0.761 -2.731 1.00 0.00 C ATOM 0 H LEU X 11 -0.859 -0.739 -0.186 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.654 1.394 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.893 -1.116 -2.320 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.172 -1.134 -1.123 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.821 1.048 -2.800 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -3.816 0.027 -5.061 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.159 0.208 -4.438 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.947 -1.387 -4.421 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.701 -0.420 -3.484 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.831 -1.833 -2.843 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.389 -0.555 -1.737 1.00 0.00 H new ATOM 172 N LEU X 12 -3.233 0.990 0.927 1.00 0.00 N ATOM 173 CA LEU X 12 -4.207 1.598 1.824 1.00 0.00 C ATOM 174 C LEU X 12 -3.765 3.002 2.225 1.00 0.00 C ATOM 175 O LEU X 12 -4.359 3.623 3.106 1.00 0.00 O ATOM 176 CB LEU X 12 -4.374 0.736 3.077 1.00 0.00 C ATOM 177 CG LEU X 12 -5.468 -0.306 2.838 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.228 -1.516 3.742 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.833 0.308 3.160 1.00 0.00 C ATOM 0 H LEU X 12 -2.694 0.228 1.338 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.161 1.666 1.300 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.433 0.242 3.319 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.634 1.363 3.930 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.447 -0.623 1.795 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.008 -2.258 3.571 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.255 -1.953 3.515 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.249 -1.201 4.785 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.614 -0.433 2.990 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.853 0.624 4.203 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.005 1.171 2.516 1.00 0.00 H new ATOM 191 N THR X 13 -2.718 3.495 1.572 1.00 0.00 N ATOM 192 CA THR X 13 -2.203 4.828 1.868 1.00 0.00 C ATOM 193 C THR X 13 -1.790 5.539 0.584 1.00 0.00 C ATOM 194 O THR X 13 -1.550 6.747 0.582 1.00 0.00 O ATOM 195 CB THR X 13 -1.000 4.726 2.807 1.00 0.00 C ATOM 196 OG1 THR X 13 -0.005 3.902 2.213 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.439 4.117 4.140 1.00 0.00 C ATOM 0 H THR X 13 -2.212 2.997 0.840 1.00 0.00 H new ATOM 0 HA THR X 13 -2.992 5.404 2.351 1.00 0.00 H new ATOM 0 HB THR X 13 -0.592 5.721 2.982 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.353 3.516 1.382 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.580 4.045 4.808 1.00 0.00 H new ATOM 0 HG22 THR X 13 -2.201 4.749 4.596 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.849 3.122 3.968 1.00 0.00 H new ATOM 216 N GLU X 15 0.895 4.390 -1.650 1.00 0.00 N ATOM 217 CA GLU X 15 2.352 4.390 -1.716 1.00 0.00 C ATOM 218 C GLU X 15 2.808 3.548 -2.898 1.00 0.00 C ATOM 219 O GLU X 15 3.687 3.949 -3.661 1.00 0.00 O ATOM 220 CB GLU X 15 2.936 3.821 -0.421 1.00 0.00 C ATOM 221 CG GLU X 15 3.051 4.935 0.621 1.00 0.00 C ATOM 222 CD GLU X 15 4.403 5.629 0.495 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.369 5.101 1.020 1.00 0.00 O ATOM 224 OE2 GLU X 15 4.453 6.679 -0.125 1.00 0.00 O ATOM 0 HA GLU X 15 2.703 5.414 -1.843 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.300 3.020 -0.044 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.917 3.385 -0.613 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.247 5.658 0.482 1.00 0.00 H new ATOM 0 HG3 GLU X 15 2.938 4.520 1.623 1.00 0.00 H new ATOM 231 N ILE X 16 2.193 2.382 -3.043 1.00 0.00 N ATOM 232 CA ILE X 16 2.518 1.484 -4.129 1.00 0.00 C ATOM 233 C ILE X 16 1.825 1.937 -5.411 1.00 0.00 C ATOM 234 O ILE X 16 1.360 1.119 -6.205 1.00 0.00 O ATOM 235 CB ILE X 16 2.063 0.080 -3.756 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.399 -0.880 -4.886 1.00 0.00 C ATOM 237 CG2 ILE X 16 0.556 0.091 -3.529 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.087 -2.116 -4.311 1.00 0.00 C ATOM 0 H ILE X 16 1.464 2.040 -2.417 1.00 0.00 H new ATOM 0 HA ILE X 16 3.594 1.489 -4.301 1.00 0.00 H new ATOM 0 HB ILE X 16 2.571 -0.243 -2.847 1.00 0.00 H new ATOM 0 HG12 ILE X 16 1.491 -1.168 -5.415 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.050 -0.392 -5.612 1.00 0.00 H new ATOM 0 HG21 ILE X 16 0.221 -0.911 -3.261 1.00 0.00 H new ATOM 0 HG22 ILE X 16 0.315 0.782 -2.721 1.00 0.00 H new ATOM 0 HG23 ILE X 16 0.053 0.410 -4.442 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.329 -2.806 -5.119 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.003 -1.818 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.420 -2.607 -3.602 1.00 0.00 H new