USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 5.707 17.769 -10.275 1.00 0.00 N ATOM 36 CA ARG A 3 6.329 18.847 -9.584 1.00 0.00 C ATOM 37 C ARG A 3 7.028 18.300 -8.407 1.00 0.00 C ATOM 38 O ARG A 3 8.226 18.498 -8.214 1.00 0.00 O ATOM 39 CB ARG A 3 5.312 19.885 -9.124 1.00 0.00 C ATOM 40 CG ARG A 3 5.946 21.027 -8.334 1.00 0.00 C ATOM 41 CD ARG A 3 4.969 22.179 -8.104 1.00 0.00 C ATOM 42 NE ARG A 3 5.631 23.208 -7.244 1.00 0.00 N ATOM 43 CZ ARG A 3 6.490 24.125 -7.786 1.00 0.00 C ATOM 44 NH1 ARG A 3 6.746 24.123 -9.127 1.00 0.00 N ATOM 45 NH2 ARG A 3 7.089 25.050 -6.982 1.00 0.00 N ATOM 0 HA ARG A 3 7.024 19.341 -10.263 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.798 20.293 -9.994 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.557 19.398 -8.507 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.296 20.651 -7.372 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.821 21.396 -8.870 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.672 22.618 -9.057 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.061 21.814 -7.624 1.00 0.00 H new ATOM 0 HE ARG A 3 5.440 23.226 -6.242 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.296 23.435 -9.731 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.387 24.809 -9.525 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.896 25.057 -5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.730 25.735 -7.382 1.00 0.00 H new ATOM 59 N LEU A 4 6.266 17.597 -7.589 1.00 0.00 N ATOM 60 CA LEU A 4 6.795 16.981 -6.427 1.00 0.00 C ATOM 61 C LEU A 4 7.668 15.876 -6.922 1.00 0.00 C ATOM 62 O LEU A 4 8.755 15.657 -6.406 1.00 0.00 O ATOM 63 CB LEU A 4 5.679 16.396 -5.535 1.00 0.00 C ATOM 64 CG LEU A 4 4.358 17.187 -5.583 1.00 0.00 C ATOM 65 CD1 LEU A 4 3.541 16.860 -6.853 1.00 0.00 C ATOM 66 CD2 LEU A 4 3.529 16.921 -4.317 1.00 0.00 C ATOM 0 H LEU A 4 5.266 17.448 -7.728 1.00 0.00 H new ATOM 0 HA LEU A 4 7.336 17.706 -5.820 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.486 15.368 -5.840 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.032 16.362 -4.504 1.00 0.00 H new ATOM 0 HG LEU A 4 4.607 18.247 -5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.617 17.438 -6.850 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.125 17.115 -7.737 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.304 15.796 -6.869 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.599 17.487 -4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.303 15.857 -4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.096 17.230 -3.439 1.00 0.00 H new ATOM 78 N SER A 5 7.211 15.214 -8.010 1.00 0.00 N ATOM 79 CA SER A 5 7.942 14.101 -8.602 1.00 0.00 C ATOM 80 C SER A 5 8.406 13.180 -7.495 1.00 0.00 C ATOM 81 O SER A 5 7.591 12.549 -6.826 1.00 0.00 O ATOM 82 CB SER A 5 9.157 14.560 -9.442 1.00 0.00 C ATOM 83 OG SER A 5 9.660 13.481 -10.223 1.00 0.00 O ATOM 0 H SER A 5 6.338 15.441 -8.486 1.00 0.00 H new ATOM 0 HA SER A 5 7.266 13.584 -9.283 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.866 15.383 -10.094 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.940 14.936 -8.784 1.00 0.00 H new ATOM 0 HG SER A 5 10.427 13.788 -10.750 1.00 0.00 H new ATOM 104 N PHE A 7 9.449 13.787 -4.547 1.00 0.00 N ATOM 105 CA PHE A 7 9.549 14.709 -3.482 1.00 0.00 C ATOM 106 C PHE A 7 10.092 14.017 -2.258 1.00 0.00 C ATOM 107 O PHE A 7 11.238 13.575 -2.220 1.00 0.00 O ATOM 108 CB PHE A 7 8.166 15.340 -3.173 1.00 0.00 C ATOM 109 CG PHE A 7 6.977 14.438 -3.195 1.00 0.00 C ATOM 110 CD1 PHE A 7 6.296 14.164 -2.041 1.00 0.00 C ATOM 111 CD2 PHE A 7 6.503 13.933 -4.372 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.173 13.416 -2.060 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.376 13.171 -4.393 1.00 0.00 C ATOM 114 CZ PHE A 7 4.708 12.921 -3.226 1.00 0.00 C ATOM 0 HA PHE A 7 10.231 15.508 -3.773 1.00 0.00 H new ATOM 0 HB2 PHE A 7 8.220 15.802 -2.187 1.00 0.00 H new ATOM 0 HB3 PHE A 7 7.994 16.141 -3.892 1.00 0.00 H new ATOM 0 HD1 PHE A 7 6.662 14.552 -1.102 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.027 14.140 -5.293 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.645 13.213 -1.140 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.011 12.766 -5.325 1.00 0.00 H new ATOM 0 HZ PHE A 7 3.807 12.326 -3.238 1.00 0.00 H new ATOM 124 N PHE A 8 9.266 13.933 -1.215 1.00 0.00 N ATOM 125 CA PHE A 8 9.678 13.326 0.027 1.00 0.00 C ATOM 126 C PHE A 8 8.837 12.096 0.158 1.00 0.00 C ATOM 127 O PHE A 8 8.842 11.423 1.177 1.00 0.00 O ATOM 128 CB PHE A 8 9.437 14.289 1.218 1.00 0.00 C ATOM 129 CG PHE A 8 8.946 15.510 0.657 1.00 0.00 C ATOM 130 CD1 PHE A 8 7.620 15.676 0.531 1.00 0.00 C ATOM 131 CD2 PHE A 8 9.818 16.364 0.057 1.00 0.00 C ATOM 132 CE1 PHE A 8 7.137 16.678 -0.208 1.00 0.00 C ATOM 133 CE2 PHE A 8 9.343 17.401 -0.648 1.00 0.00 C ATOM 134 CZ PHE A 8 7.993 17.544 -0.794 1.00 0.00 C ATOM 0 H PHE A 8 8.308 14.282 -1.217 1.00 0.00 H new ATOM 0 HA PHE A 8 10.743 13.093 0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 8 8.717 13.867 1.919 1.00 0.00 H new ATOM 0 HB3 PHE A 8 10.360 14.460 1.772 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.942 14.998 1.028 1.00 0.00 H new ATOM 0 HD2 PHE A 8 10.883 16.208 0.148 1.00 0.00 H new ATOM 0 HE1 PHE A 8 6.071 16.795 -0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 8 10.020 18.114 -1.095 1.00 0.00 H new ATOM 0 HZ PHE A 8 7.604 18.360 -1.385 1.00 0.00 H new ATOM 144 N ARG A 9 8.103 11.803 -0.951 1.00 0.00 N ATOM 145 CA ARG A 9 7.198 10.661 -1.063 1.00 0.00 C ATOM 146 C ARG A 9 7.909 9.387 -0.728 1.00 0.00 C ATOM 147 O ARG A 9 7.293 8.426 -0.269 1.00 0.00 O ATOM 148 CB ARG A 9 6.662 10.487 -2.496 1.00 0.00 C ATOM 149 CG ARG A 9 5.374 9.659 -2.558 1.00 0.00 C ATOM 150 CD ARG A 9 4.781 9.604 -3.972 1.00 0.00 C ATOM 151 NE ARG A 9 3.503 8.830 -3.923 1.00 0.00 N ATOM 152 CZ ARG A 9 3.512 7.463 -3.990 1.00 0.00 C ATOM 153 NH1 ARG A 9 4.692 6.785 -4.101 1.00 0.00 N ATOM 154 NH2 ARG A 9 2.334 6.776 -3.943 1.00 0.00 N ATOM 0 H ARG A 9 8.136 12.372 -1.797 1.00 0.00 H new ATOM 0 HA ARG A 9 6.379 10.861 -0.372 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.477 11.469 -2.930 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.426 10.007 -3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.580 8.646 -2.214 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.639 10.084 -1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.599 10.612 -4.345 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.483 9.132 -4.659 1.00 0.00 H new ATOM 0 HE ARG A 9 2.615 9.326 -3.839 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.573 7.297 -4.134 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.692 5.766 -4.150 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.452 7.281 -3.858 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.335 5.757 -3.993 1.00 0.00 H new ATOM 168 N ASN A 10 9.230 9.343 -0.968 1.00 0.00 N ATOM 169 CA ASN A 10 9.988 8.152 -0.694 1.00 0.00 C ATOM 170 C ASN A 10 10.002 7.922 0.802 1.00 0.00 C ATOM 171 O ASN A 10 10.398 6.856 1.270 1.00 0.00 O ATOM 172 CB ASN A 10 11.425 8.245 -1.245 1.00 0.00 C ATOM 173 CG ASN A 10 11.415 8.221 -2.776 1.00 0.00 C ATOM 174 OD1 ASN A 10 11.311 7.156 -3.382 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.494 9.428 -3.419 1.00 0.00 N ATOM 0 H ASN A 10 9.773 10.119 -1.347 1.00 0.00 H new ATOM 0 HA ASN A 10 9.514 7.309 -1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.897 9.162 -0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.020 7.414 -0.866 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.467 9.466 -4.438 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.580 10.289 -2.879 1.00 0.00 H new ATOM 181 N PHE A 11 9.568 8.942 1.582 1.00 0.00 N ATOM 182 CA PHE A 11 9.488 8.813 3.013 1.00 0.00 C ATOM 183 C PHE A 11 8.029 9.009 3.374 1.00 0.00 C ATOM 184 O PHE A 11 7.356 8.061 3.768 1.00 0.00 O ATOM 185 CB PHE A 11 10.354 9.849 3.767 1.00 0.00 C ATOM 186 CG PHE A 11 10.709 9.442 5.163 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.472 8.315 5.387 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.280 10.184 6.243 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.799 7.937 6.668 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.608 9.805 7.524 1.00 0.00 C ATOM 191 CZ PHE A 11 11.367 8.682 7.736 1.00 0.00 C ATOM 0 H PHE A 11 9.274 9.850 1.223 1.00 0.00 H new ATOM 0 HA PHE A 11 9.870 7.836 3.308 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.272 10.019 3.204 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.820 10.799 3.801 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.815 7.725 4.550 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.682 11.069 6.082 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.397 7.053 6.834 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.268 10.392 8.364 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.624 8.385 8.742 1.00 0.00 H new ATOM 201 N ILE A 12 7.504 10.257 3.202 1.00 0.00 N ATOM 202 CA ILE A 12 6.140 10.572 3.494 1.00 0.00 C ATOM 203 C ILE A 12 5.919 11.843 2.752 1.00 0.00 C ATOM 204 O ILE A 12 6.250 11.925 1.579 1.00 0.00 O ATOM 205 CB ILE A 12 5.805 10.761 4.962 1.00 0.00 C ATOM 206 CG1 ILE A 12 6.921 11.490 5.742 1.00 0.00 C ATOM 207 CG2 ILE A 12 5.521 9.375 5.563 1.00 0.00 C ATOM 208 CD1 ILE A 12 6.547 12.934 6.077 1.00 0.00 C ATOM 0 H ILE A 12 8.045 11.049 2.855 1.00 0.00 H new ATOM 0 HA ILE A 12 5.499 9.740 3.204 1.00 0.00 H new ATOM 0 HB ILE A 12 4.927 11.402 5.045 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.130 10.948 6.664 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.838 11.482 5.153 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.277 9.480 6.620 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.681 8.917 5.040 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.403 8.744 5.455 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.364 13.404 6.625 1.00 0.00 H new ATOM 0 HD12 ILE A 12 6.364 13.486 5.155 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.646 12.944 6.690 1.00 0.00 H new