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 -93:sc= 0.507 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 -0.656 -9.766 0.306 1.00 0.00 N ATOM 43 CA ARG X 4 -1.821 -8.988 0.718 1.00 0.00 C ATOM 44 C ARG X 4 -1.633 -8.450 2.133 1.00 0.00 C ATOM 45 O ARG X 4 -2.585 -8.371 2.909 1.00 0.00 O ATOM 46 CB ARG X 4 -3.077 -9.861 0.666 1.00 0.00 C ATOM 47 CG ARG X 4 -4.287 -8.995 0.310 1.00 0.00 C ATOM 48 CD ARG X 4 -5.566 -9.822 0.451 1.00 0.00 C ATOM 49 NE ARG X 4 -5.548 -10.941 -0.484 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.668 -11.573 -0.820 1.00 0.00 C ATOM 51 NH1 ARG X 4 -6.628 -12.572 -1.659 1.00 0.00 N ATOM 52 NH2 ARG X 4 -7.809 -11.196 -0.310 1.00 0.00 N ATOM 0 HA ARG X 4 -1.933 -8.147 0.033 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.952 -10.652 -0.074 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.235 -10.347 1.629 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.330 -8.125 0.965 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -4.193 -8.622 -0.710 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.657 -10.193 1.472 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -6.437 -9.194 0.261 1.00 0.00 H new ATOM 0 HE ARG X 4 -4.661 -11.244 -0.887 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -5.737 -12.868 -2.057 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -7.488 -13.057 -1.916 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -7.841 -10.416 0.347 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -8.668 -11.681 -0.568 1.00 0.00 H new ATOM 66 N GLY X 5 -0.397 -8.083 2.459 1.00 0.00 N ATOM 67 CA GLY X 5 -0.093 -7.554 3.784 1.00 0.00 C ATOM 68 C GLY X 5 0.833 -6.345 3.686 1.00 0.00 C ATOM 69 O GLY X 5 0.375 -5.205 3.602 1.00 0.00 O ATOM 0 H GLY X 5 0.404 -8.141 1.830 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.017 -7.270 4.288 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.376 -8.329 4.391 1.00 0.00 H new ATOM 73 N PHE X 6 2.136 -6.604 3.694 1.00 0.00 N ATOM 74 CA PHE X 6 3.120 -5.531 3.606 1.00 0.00 C ATOM 75 C PHE X 6 2.848 -4.654 2.389 1.00 0.00 C ATOM 76 O PHE X 6 2.991 -3.432 2.448 1.00 0.00 O ATOM 77 CB PHE X 6 4.528 -6.120 3.508 1.00 0.00 C ATOM 78 CG PHE X 6 5.336 -5.700 4.711 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.292 -6.461 5.885 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.129 -4.548 4.654 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.040 -6.070 7.002 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.878 -4.157 5.771 1.00 0.00 C ATOM 83 CZ PHE X 6 6.833 -4.918 6.945 1.00 0.00 C ATOM 0 H PHE X 6 2.534 -7.541 3.760 1.00 0.00 H new ATOM 0 HA PHE X 6 3.044 -4.919 4.505 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.475 -7.207 3.454 1.00 0.00 H new ATOM 0 HB3 PHE X 6 5.013 -5.778 2.594 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.681 -7.350 5.929 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.163 -3.960 3.748 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.005 -6.657 7.908 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.490 -3.268 5.727 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.410 -4.616 7.807 1.00 0.00 H new ATOM 93 N SER X 7 2.456 -5.284 1.287 1.00 0.00 N ATOM 94 CA SER X 7 2.167 -4.550 0.062 1.00 0.00 C ATOM 95 C SER X 7 0.703 -4.124 0.025 1.00 0.00 C ATOM 96 O SER X 7 0.280 -3.399 -0.876 1.00 0.00 O ATOM 97 CB SER X 7 2.477 -5.421 -1.155 1.00 0.00 C ATOM 98 OG SER X 7 3.764 -5.085 -1.657 1.00 0.00 O ATOM 0 H SER X 7 2.332 -6.294 1.217 1.00 0.00 H new ATOM 0 HA SER X 7 2.794 -3.659 0.039 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.445 -6.475 -0.880 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.722 -5.270 -1.927 1.00 0.00 H new ATOM 0 HG SER X 7 3.967 -5.643 -2.437 1.00 0.00 H new ATOM 104 N CYS X 8 -0.066 -4.580 1.008 1.00 0.00 N ATOM 105 CA CYS X 8 -1.482 -4.240 1.076 1.00 0.00 C ATOM 106 C CYS X 8 -1.684 -2.920 1.815 1.00 0.00 C ATOM 107 O CYS X 8 -2.470 -2.075 1.388 1.00 0.00 O ATOM 108 CB CYS X 8 -2.253 -5.350 1.793 1.00 0.00 C ATOM 109 SG CYS X 8 -3.638 -4.629 2.707 1.00 0.00 S ATOM 0 H CYS X 8 0.264 -5.181 1.763 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.858 -4.135 0.058 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -2.620 -6.078 1.070 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.592 -5.884 2.475 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.295 -5.572 3.315 1.00 0.00 H new ATOM 115 N LEU X 9 -0.971 -2.750 2.924 1.00 0.00 N ATOM 116 CA LEU X 9 -1.087 -1.527 3.710 1.00 0.00 C ATOM 117 C LEU X 9 -0.405 -0.363 2.996 1.00 0.00 C ATOM 118 O LEU X 9 -0.618 0.799 3.343 1.00 0.00 O ATOM 119 CB LEU X 9 -0.455 -1.726 5.091 1.00 0.00 C ATOM 120 CG LEU X 9 1.056 -1.906 4.946 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.768 -0.615 5.356 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.520 -3.050 5.850 1.00 0.00 C ATOM 0 H LEU X 9 -0.314 -3.436 3.296 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.145 -1.295 3.828 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.669 -0.867 5.727 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.890 -2.599 5.578 1.00 0.00 H new ATOM 0 HG LEU X 9 1.295 -2.139 3.908 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.845 -0.745 5.252 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.437 0.202 4.715 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.529 -0.381 6.394 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.597 -3.180 5.748 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.279 -2.815 6.887 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.014 -3.971 5.560 1.00 0.00 H new ATOM 134 N LEU X 10 0.411 -0.683 1.996 1.00 0.00 N ATOM 135 CA LEU X 10 1.113 0.348 1.241 1.00 0.00 C ATOM 136 C LEU X 10 0.256 0.827 0.075 1.00 0.00 C ATOM 137 O LEU X 10 0.515 1.880 -0.509 1.00 0.00 O ATOM 138 CB LEU X 10 2.440 -0.204 0.710 1.00 0.00 C ATOM 139 CG LEU X 10 3.409 -0.450 1.873 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.662 -1.153 1.350 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.810 0.881 2.524 1.00 0.00 C ATOM 0 H LEU X 10 0.601 -1.638 1.692 1.00 0.00 H new ATOM 0 HA LEU X 10 1.312 1.190 1.904 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.266 -1.134 0.168 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.879 0.500 0.003 1.00 0.00 H new ATOM 0 HG LEU X 10 2.915 -1.075 2.617 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.352 -1.329 2.175 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.384 -2.106 0.901 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.145 -0.526 0.601 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.498 0.690 3.348 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.297 1.516 1.784 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.920 1.383 2.903 1.00 0.00 H new ATOM 153 N LEU X 11 -0.768 0.048 -0.259 1.00 0.00 N ATOM 154 CA LEU X 11 -1.660 0.403 -1.356 1.00 0.00 C ATOM 155 C LEU X 11 -2.735 1.372 -0.877 1.00 0.00 C ATOM 156 O LEU X 11 -3.101 2.310 -1.587 1.00 0.00 O ATOM 157 CB LEU X 11 -2.320 -0.857 -1.921 1.00 0.00 C ATOM 158 CG LEU X 11 -3.087 -0.505 -3.197 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.421 -1.183 -4.396 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.532 -0.993 -3.074 1.00 0.00 C ATOM 0 H LEU X 11 -0.999 -0.827 0.211 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.073 0.886 -2.137 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.563 -1.611 -2.136 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.998 -1.287 -1.184 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.079 0.576 -3.339 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.967 -0.932 -5.305 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.391 -0.837 -4.484 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.429 -2.264 -4.254 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.079 -0.743 -3.983 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.540 -2.074 -2.932 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.007 -0.511 -2.220 1.00 0.00 H new ATOM 172 N LEU X 12 -3.236 1.141 0.332 1.00 0.00 N ATOM 173 CA LEU X 12 -4.268 2.002 0.897 1.00 0.00 C ATOM 174 C LEU X 12 -3.726 3.410 1.120 1.00 0.00 C ATOM 175 O LEU X 12 -4.340 4.394 0.708 1.00 0.00 O ATOM 176 CB LEU X 12 -4.759 1.425 2.228 1.00 0.00 C ATOM 177 CG LEU X 12 -5.660 0.218 1.959 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.342 -0.889 2.965 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.125 0.635 2.107 1.00 0.00 C ATOM 0 H LEU X 12 -2.947 0.371 0.935 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.100 2.051 0.194 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.910 1.128 2.843 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.307 2.184 2.786 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.486 -0.149 0.948 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.983 -1.749 2.774 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.298 -1.185 2.862 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.518 -0.523 3.977 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.769 -0.224 1.916 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.299 1.001 3.119 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.352 1.425 1.392 1.00 0.00 H new ATOM 191 N THR X 13 -2.572 3.497 1.773 1.00 0.00 N ATOM 192 CA THR X 13 -1.955 4.790 2.043 1.00 0.00 C ATOM 193 C THR X 13 -1.790 5.582 0.751 1.00 0.00 C ATOM 194 O THR X 13 -2.272 6.710 0.635 1.00 0.00 O ATOM 195 CB THR X 13 -0.587 4.590 2.700 1.00 0.00 C ATOM 196 OG1 THR X 13 0.037 3.439 2.150 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.766 4.406 4.208 1.00 0.00 C ATOM 0 H THR X 13 -2.049 2.694 2.123 1.00 0.00 H new ATOM 0 HA THR X 13 -2.603 5.348 2.719 1.00 0.00 H new ATOM 0 HB THR X 13 0.037 5.464 2.515 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.175 2.657 2.701 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.208 4.264 4.675 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.244 5.291 4.628 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.390 3.532 4.396 1.00 0.00 H new ATOM 216 N GLU X 15 1.252 4.506 -1.332 1.00 0.00 N ATOM 217 CA GLU X 15 2.636 4.225 -1.693 1.00 0.00 C ATOM 218 C GLU X 15 2.703 3.498 -3.033 1.00 0.00 C ATOM 219 O GLU X 15 3.298 3.992 -3.989 1.00 0.00 O ATOM 220 CB GLU X 15 3.298 3.370 -0.610 1.00 0.00 C ATOM 221 CG GLU X 15 4.259 4.236 0.205 1.00 0.00 C ATOM 222 CD GLU X 15 5.490 4.575 -0.629 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.921 5.715 -0.577 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.984 3.689 -1.306 1.00 0.00 O ATOM 0 HA GLU X 15 3.168 5.172 -1.780 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.539 2.938 0.042 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.837 2.540 -1.066 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.759 5.152 0.519 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.557 3.709 1.111 1.00 0.00 H new ATOM 231 N ILE X 16 2.086 2.321 -3.094 1.00 0.00 N ATOM 232 CA ILE X 16 2.084 1.538 -4.325 1.00 0.00 C ATOM 233 C ILE X 16 1.068 2.098 -5.315 1.00 0.00 C ATOM 234 O ILE X 16 0.218 1.369 -5.826 1.00 0.00 O ATOM 235 CB ILE X 16 1.747 0.080 -4.017 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.813 -0.501 -3.088 1.00 0.00 C ATOM 237 CG2 ILE X 16 1.714 -0.724 -5.318 1.00 0.00 C ATOM 238 CD1 ILE X 16 2.289 -1.788 -2.457 1.00 0.00 C ATOM 0 H ILE X 16 1.586 1.893 -2.315 1.00 0.00 H new ATOM 0 HA ILE X 16 3.078 1.595 -4.770 1.00 0.00 H new ATOM 0 HB ILE X 16 0.772 0.027 -3.533 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.727 -0.703 -3.647 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.067 0.221 -2.311 1.00 0.00 H new ATOM 0 HG21 ILE X 16 1.474 -1.764 -5.097 1.00 0.00 H new ATOM 0 HG22 ILE X 16 0.956 -0.310 -5.983 1.00 0.00 H new ATOM 0 HG23 ILE X 16 2.689 -0.672 -5.803 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.048 -2.204 -1.794 1.00 0.00 H new ATOM 0 HD12 ILE X 16 1.387 -1.572 -1.885 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.057 -2.509 -3.241 1.00 0.00 H new