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 -16:sc= 0.461! 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 1.075 -10.271 0.136 1.00 0.00 N ATOM 43 CA ARG X 4 -0.298 -10.090 0.591 1.00 0.00 C ATOM 44 C ARG X 4 -0.323 -9.515 2.003 1.00 0.00 C ATOM 45 O ARG X 4 -1.157 -9.894 2.824 1.00 0.00 O ATOM 46 CB ARG X 4 -1.034 -11.431 0.570 1.00 0.00 C ATOM 47 CG ARG X 4 -1.286 -11.855 -0.878 1.00 0.00 C ATOM 48 CD ARG X 4 -2.690 -11.423 -1.302 1.00 0.00 C ATOM 49 NE ARG X 4 -2.926 -11.770 -2.699 1.00 0.00 N ATOM 50 CZ ARG X 4 -2.452 -11.015 -3.684 1.00 0.00 C ATOM 51 NH1 ARG X 4 -2.676 -11.345 -4.926 1.00 0.00 N ATOM 52 NH2 ARG X 4 -1.761 -9.942 -3.409 1.00 0.00 N ATOM 0 HA ARG X 4 -0.796 -9.391 -0.081 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -0.444 -12.189 1.084 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -1.980 -11.347 1.105 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -0.542 -11.404 -1.534 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -1.182 -12.936 -0.974 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -3.434 -11.908 -0.669 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -2.805 -10.348 -1.163 1.00 0.00 H new ATOM 0 HE ARG X 4 -3.464 -12.607 -2.924 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -3.216 -12.183 -5.142 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -2.312 -10.765 -5.682 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -1.585 -9.684 -2.438 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -1.397 -9.362 -4.165 1.00 0.00 H new ATOM 66 N GLY X 5 0.598 -8.598 2.277 1.00 0.00 N ATOM 67 CA GLY X 5 0.674 -7.972 3.592 1.00 0.00 C ATOM 68 C GLY X 5 1.167 -6.535 3.480 1.00 0.00 C ATOM 69 O GLY X 5 0.460 -5.595 3.842 1.00 0.00 O ATOM 0 H GLY X 5 1.299 -8.273 1.611 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.308 -7.988 4.065 1.00 0.00 H new ATOM 0 HA3 GLY X 5 1.346 -8.543 4.233 1.00 0.00 H new ATOM 73 N PHE X 6 2.386 -6.372 2.974 1.00 0.00 N ATOM 74 CA PHE X 6 2.966 -5.044 2.815 1.00 0.00 C ATOM 75 C PHE X 6 2.213 -4.256 1.748 1.00 0.00 C ATOM 76 O PHE X 6 1.562 -3.255 2.046 1.00 0.00 O ATOM 77 CB PHE X 6 4.439 -5.162 2.421 1.00 0.00 C ATOM 78 CG PHE X 6 5.285 -5.279 3.668 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.208 -6.432 4.459 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.147 -4.237 4.032 1.00 0.00 C ATOM 81 CE1 PHE X 6 5.990 -6.541 5.615 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.930 -4.347 5.188 1.00 0.00 C ATOM 83 CZ PHE X 6 6.851 -5.499 5.979 1.00 0.00 C ATOM 0 H PHE X 6 2.987 -7.138 2.669 1.00 0.00 H new ATOM 0 HA PHE X 6 2.886 -4.516 3.765 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.588 -6.034 1.784 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.743 -4.290 1.843 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.545 -7.237 4.177 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.208 -3.348 3.421 1.00 0.00 H new ATOM 0 HE1 PHE X 6 5.929 -7.429 6.226 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.594 -3.543 5.469 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.455 -5.584 6.871 1.00 0.00 H new ATOM 93 N SER X 7 2.305 -4.716 0.507 1.00 0.00 N ATOM 94 CA SER X 7 1.626 -4.048 -0.598 1.00 0.00 C ATOM 95 C SER X 7 0.152 -3.832 -0.268 1.00 0.00 C ATOM 96 O SER X 7 -0.556 -3.123 -0.981 1.00 0.00 O ATOM 97 CB SER X 7 1.745 -4.889 -1.868 1.00 0.00 C ATOM 98 OG SER X 7 0.989 -4.282 -2.907 1.00 0.00 O ATOM 0 H SER X 7 2.839 -5.543 0.240 1.00 0.00 H new ATOM 0 HA SER X 7 2.099 -3.079 -0.757 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.790 -4.973 -2.165 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.383 -5.901 -1.683 1.00 0.00 H new ATOM 0 HG SER X 7 0.369 -3.628 -2.521 1.00 0.00 H new ATOM 104 N CYS X 8 -0.304 -4.455 0.815 1.00 0.00 N ATOM 105 CA CYS X 8 -1.697 -4.328 1.227 1.00 0.00 C ATOM 106 C CYS X 8 -1.919 -3.051 2.032 1.00 0.00 C ATOM 107 O CYS X 8 -2.834 -2.279 1.746 1.00 0.00 O ATOM 108 CB CYS X 8 -2.104 -5.539 2.070 1.00 0.00 C ATOM 109 SG CYS X 8 -3.825 -5.969 1.718 1.00 0.00 S ATOM 0 H CYS X 8 0.266 -5.048 1.418 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.311 -4.281 0.328 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.454 -6.385 1.848 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.984 -5.315 3.130 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.170 -6.999 2.432 1.00 0.00 H new ATOM 115 N LEU X 9 -1.086 -2.836 3.046 1.00 0.00 N ATOM 116 CA LEU X 9 -1.215 -1.650 3.887 1.00 0.00 C ATOM 117 C LEU X 9 -0.529 -0.446 3.247 1.00 0.00 C ATOM 118 O LEU X 9 -0.662 0.680 3.726 1.00 0.00 O ATOM 119 CB LEU X 9 -0.608 -1.916 5.268 1.00 0.00 C ATOM 120 CG LEU X 9 0.911 -2.046 5.151 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.576 -0.764 5.656 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.387 -3.228 5.998 1.00 0.00 C ATOM 0 H LEU X 9 -0.322 -3.460 3.304 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.276 -1.426 3.994 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.861 -1.103 5.949 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.029 -2.829 5.690 1.00 0.00 H new ATOM 0 HG LEU X 9 1.180 -2.209 4.107 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.659 -0.858 5.572 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.238 0.082 5.057 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.306 -0.601 6.699 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.470 -3.322 5.916 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.116 -3.061 7.040 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.915 -4.144 5.642 1.00 0.00 H new ATOM 134 N LEU X 10 0.203 -0.686 2.165 1.00 0.00 N ATOM 135 CA LEU X 10 0.898 0.395 1.475 1.00 0.00 C ATOM 136 C LEU X 10 0.014 0.983 0.380 1.00 0.00 C ATOM 137 O LEU X 10 0.267 2.083 -0.112 1.00 0.00 O ATOM 138 CB LEU X 10 2.200 -0.124 0.858 1.00 0.00 C ATOM 139 CG LEU X 10 3.177 -0.544 1.963 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.412 -1.184 1.329 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.607 0.679 2.783 1.00 0.00 C ATOM 0 H LEU X 10 0.330 -1.609 1.750 1.00 0.00 H new ATOM 0 HA LEU X 10 1.129 1.174 2.202 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.990 -0.972 0.206 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.651 0.650 0.238 1.00 0.00 H new ATOM 0 HG LEU X 10 2.683 -1.259 2.621 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.109 -1.484 2.112 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.113 -2.060 0.754 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.896 -0.465 0.668 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.300 0.368 3.564 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.097 1.401 2.130 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.730 1.138 3.239 1.00 0.00 H new ATOM 153 N LEU X 11 -1.023 0.243 0.002 1.00 0.00 N ATOM 154 CA LEU X 11 -1.938 0.702 -1.038 1.00 0.00 C ATOM 155 C LEU X 11 -3.036 1.575 -0.439 1.00 0.00 C ATOM 156 O LEU X 11 -3.662 2.370 -1.141 1.00 0.00 O ATOM 157 CB LEU X 11 -2.570 -0.500 -1.745 1.00 0.00 C ATOM 158 CG LEU X 11 -2.136 -0.517 -3.212 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.648 -1.794 -3.880 1.00 0.00 C ATOM 160 CD2 LEU X 11 -2.721 0.702 -3.929 1.00 0.00 C ATOM 0 H LEU X 11 -1.250 -0.670 0.396 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.372 1.292 -1.759 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -2.266 -1.425 -1.254 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.656 -0.445 -1.677 1.00 0.00 H new ATOM 0 HG LEU X 11 -1.048 -0.487 -3.270 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.339 -1.807 -4.925 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.234 -2.663 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -3.736 -1.823 -3.823 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -2.413 0.692 -4.974 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -3.809 0.671 -3.871 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -2.358 1.613 -3.453 1.00 0.00 H new ATOM 172 N LEU X 12 -3.265 1.423 0.862 1.00 0.00 N ATOM 173 CA LEU X 12 -4.291 2.204 1.544 1.00 0.00 C ATOM 174 C LEU X 12 -3.925 3.685 1.542 1.00 0.00 C ATOM 175 O LEU X 12 -4.796 4.550 1.442 1.00 0.00 O ATOM 176 CB LEU X 12 -4.445 1.718 2.986 1.00 0.00 C ATOM 177 CG LEU X 12 -5.505 0.618 3.045 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.248 -0.273 4.262 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.892 1.252 3.163 1.00 0.00 C ATOM 0 H LEU X 12 -2.758 0.771 1.461 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.234 2.072 1.014 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.492 1.340 3.357 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.731 2.548 3.632 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.456 0.017 2.137 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.004 -1.058 4.305 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.260 -0.725 4.180 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.298 0.328 5.170 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.648 0.468 3.205 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.941 1.853 4.071 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.076 1.888 2.297 1.00 0.00 H new ATOM 191 N THR X 13 -2.633 3.969 1.654 1.00 0.00 N ATOM 192 CA THR X 13 -2.160 5.349 1.665 1.00 0.00 C ATOM 193 C THR X 13 -1.855 5.822 0.248 1.00 0.00 C ATOM 194 O THR X 13 -2.249 6.919 -0.149 1.00 0.00 O ATOM 195 CB THR X 13 -0.900 5.459 2.526 1.00 0.00 C ATOM 196 OG1 THR X 13 0.244 5.211 1.720 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.964 4.431 3.657 1.00 0.00 C ATOM 0 H THR X 13 -1.898 3.267 1.738 1.00 0.00 H new ATOM 0 HA THR X 13 -2.943 5.981 2.084 1.00 0.00 H new ATOM 0 HB THR X 13 -0.834 6.460 2.952 1.00 0.00 H new ATOM 0 HG1 THR X 13 1.053 5.282 2.269 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.067 4.509 4.271 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.843 4.622 4.273 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.028 3.428 3.234 1.00 0.00 H new ATOM 216 N GLU X 15 1.360 4.489 -1.138 1.00 0.00 N ATOM 217 CA GLU X 15 2.791 4.230 -1.239 1.00 0.00 C ATOM 218 C GLU X 15 3.098 3.412 -2.489 1.00 0.00 C ATOM 219 O GLU X 15 3.994 3.757 -3.261 1.00 0.00 O ATOM 220 CB GLU X 15 3.274 3.475 0.000 1.00 0.00 C ATOM 221 CG GLU X 15 3.896 4.461 0.990 1.00 0.00 C ATOM 222 CD GLU X 15 5.306 4.833 0.541 1.00 0.00 C ATOM 223 OE1 GLU X 15 6.086 3.928 0.299 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.582 6.018 0.446 1.00 0.00 O ATOM 0 HA GLU X 15 3.312 5.185 -1.306 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.440 2.952 0.468 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.006 2.719 -0.284 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.279 5.357 1.059 1.00 0.00 H new ATOM 0 HG3 GLU X 15 3.928 4.018 1.985 1.00 0.00 H new ATOM 231 N ILE X 16 2.349 2.331 -2.682 1.00 0.00 N ATOM 232 CA ILE X 16 2.549 1.473 -3.844 1.00 0.00 C ATOM 233 C ILE X 16 1.446 1.714 -4.872 1.00 0.00 C ATOM 234 O ILE X 16 0.540 0.896 -5.031 1.00 0.00 O ATOM 235 CB ILE X 16 2.555 -0.003 -3.421 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.661 -0.237 -2.379 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.804 -0.893 -4.644 1.00 0.00 C ATOM 238 CD1 ILE X 16 4.986 -0.570 -3.075 1.00 0.00 C ATOM 0 H ILE X 16 1.604 2.030 -2.054 1.00 0.00 H new ATOM 0 HA ILE X 16 3.512 1.715 -4.293 1.00 0.00 H new ATOM 0 HB ILE X 16 1.588 -0.255 -2.985 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.781 0.652 -1.760 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.377 -1.052 -1.714 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.807 -1.939 -4.338 1.00 0.00 H new ATOM 0 HG22 ILE X 16 2.014 -0.732 -5.378 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.768 -0.642 -5.087 1.00 0.00 H new ATOM 0 HD11 ILE X 16 5.760 -0.733 -2.325 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.865 -1.472 -3.674 1.00 0.00 H new ATOM 0 HD13 ILE X 16 5.276 0.259 -3.721 1.00 0.00 H new