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=-0.09) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.397 18.152 -9.566 1.00 0.00 N ATOM 36 CA ARG A 3 7.275 19.090 -8.952 1.00 0.00 C ATOM 37 C ARG A 3 7.986 18.414 -7.850 1.00 0.00 C ATOM 38 O ARG A 3 9.213 18.391 -7.784 1.00 0.00 O ATOM 39 CB ARG A 3 6.522 20.291 -8.389 1.00 0.00 C ATOM 40 CG ARG A 3 7.438 21.286 -7.683 1.00 0.00 C ATOM 41 CD ARG A 3 6.698 22.561 -7.285 1.00 0.00 C ATOM 42 NE ARG A 3 7.656 23.480 -6.597 1.00 0.00 N ATOM 43 CZ ARG A 3 7.902 23.359 -5.256 1.00 0.00 C ATOM 44 NH1 ARG A 3 7.269 22.397 -4.523 1.00 0.00 N ATOM 45 NH2 ARG A 3 8.783 24.206 -4.650 1.00 0.00 N ATOM 0 HA ARG A 3 7.970 19.454 -9.709 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.998 20.798 -9.199 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.763 19.942 -7.688 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.862 20.820 -6.794 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.271 21.540 -8.338 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.279 23.045 -8.167 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.864 22.323 -6.625 1.00 0.00 H new ATOM 0 HE ARG A 3 8.132 24.206 -7.133 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.609 21.764 -4.974 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.456 22.311 -3.524 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.256 24.926 -5.196 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.969 24.119 -3.651 1.00 0.00 H new ATOM 59 N LEU A 4 7.199 17.844 -6.956 1.00 0.00 N ATOM 60 CA LEU A 4 7.724 17.141 -5.839 1.00 0.00 C ATOM 61 C LEU A 4 8.361 15.904 -6.385 1.00 0.00 C ATOM 62 O LEU A 4 9.406 15.468 -5.922 1.00 0.00 O ATOM 63 CB LEU A 4 6.612 16.716 -4.862 1.00 0.00 C ATOM 64 CG LEU A 4 5.408 17.672 -4.832 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.462 17.435 -6.033 1.00 0.00 C ATOM 66 CD2 LEU A 4 4.650 17.537 -3.502 1.00 0.00 C ATOM 0 H LEU A 4 6.180 17.865 -6.999 1.00 0.00 H new ATOM 0 HA LEU A 4 8.422 17.779 -5.297 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.265 15.719 -5.134 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.032 16.645 -3.859 1.00 0.00 H new ATOM 0 HG LEU A 4 5.788 18.690 -4.914 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.623 18.129 -5.978 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.007 17.598 -6.963 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.089 16.411 -6.006 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.801 18.220 -3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.293 16.513 -3.389 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.318 17.782 -2.676 1.00 0.00 H new ATOM 78 N SER A 5 7.728 15.351 -7.436 1.00 0.00 N ATOM 79 CA SER A 5 8.202 14.133 -8.065 1.00 0.00 C ATOM 80 C SER A 5 8.178 13.012 -7.053 1.00 0.00 C ATOM 81 O SER A 5 7.111 12.512 -6.702 1.00 0.00 O ATOM 82 CB SER A 5 9.622 14.244 -8.664 1.00 0.00 C ATOM 83 OG SER A 5 9.608 15.119 -9.786 1.00 0.00 O ATOM 0 H SER A 5 6.885 15.740 -7.859 1.00 0.00 H new ATOM 0 HA SER A 5 7.530 13.935 -8.900 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.316 14.616 -7.910 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.977 13.258 -8.965 1.00 0.00 H new ATOM 0 HG SER A 5 10.511 15.186 -10.160 1.00 0.00 H new ATOM 104 N PHE A 7 9.748 13.507 -4.245 1.00 0.00 N ATOM 105 CA PHE A 7 10.072 14.344 -3.134 1.00 0.00 C ATOM 106 C PHE A 7 10.700 13.593 -2.013 1.00 0.00 C ATOM 107 O PHE A 7 11.872 13.219 -2.063 1.00 0.00 O ATOM 108 CB PHE A 7 8.836 15.124 -2.616 1.00 0.00 C ATOM 109 CG PHE A 7 7.510 14.453 -2.663 1.00 0.00 C ATOM 110 CD1 PHE A 7 6.737 14.357 -1.524 1.00 0.00 C ATOM 111 CD2 PHE A 7 6.999 13.995 -3.848 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.497 13.821 -1.589 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.762 13.449 -3.900 1.00 0.00 C ATOM 114 CZ PHE A 7 5.010 13.366 -2.765 1.00 0.00 C ATOM 0 HA PHE A 7 10.804 15.059 -3.510 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.030 15.405 -1.581 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.762 16.048 -3.189 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.123 14.710 -0.579 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.589 14.070 -4.750 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.893 13.756 -0.696 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.371 13.080 -4.837 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.021 12.935 -2.806 1.00 0.00 H new ATOM 124 N PHE A 8 9.922 13.404 -0.955 1.00 0.00 N ATOM 125 CA PHE A 8 10.419 12.722 0.206 1.00 0.00 C ATOM 126 C PHE A 8 9.396 11.699 0.569 1.00 0.00 C ATOM 127 O PHE A 8 9.476 11.082 1.619 1.00 0.00 O ATOM 128 CB PHE A 8 10.624 13.692 1.389 1.00 0.00 C ATOM 129 CG PHE A 8 10.259 14.982 0.916 1.00 0.00 C ATOM 130 CD1 PHE A 8 8.956 15.318 0.911 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.187 15.758 0.299 1.00 0.00 C ATOM 132 CE1 PHE A 8 8.559 16.420 0.276 1.00 0.00 C ATOM 133 CE2 PHE A 8 10.796 16.887 -0.306 1.00 0.00 C ATOM 134 CZ PHE A 8 9.470 17.202 -0.326 1.00 0.00 C ATOM 0 H PHE A 8 8.953 13.715 -0.888 1.00 0.00 H new ATOM 0 HA PHE A 8 11.388 12.272 -0.010 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.009 13.402 2.241 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.661 13.680 1.726 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.234 14.696 1.420 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.227 15.468 0.296 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.512 16.683 0.246 1.00 0.00 H new ATOM 0 HE2 PHE A 8 11.521 17.538 -0.771 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.146 18.097 -0.836 1.00 0.00 H new ATOM 144 N ARG A 9 8.392 11.516 -0.327 1.00 0.00 N ATOM 145 CA ARG A 9 7.328 10.549 -0.105 1.00 0.00 C ATOM 146 C ARG A 9 7.911 9.172 0.039 1.00 0.00 C ATOM 147 O ARG A 9 7.252 8.272 0.558 1.00 0.00 O ATOM 148 CB ARG A 9 6.281 10.507 -1.237 1.00 0.00 C ATOM 149 CG ARG A 9 6.875 10.163 -2.609 1.00 0.00 C ATOM 150 CD ARG A 9 5.811 10.110 -3.713 1.00 0.00 C ATOM 151 NE ARG A 9 4.934 8.925 -3.473 1.00 0.00 N ATOM 152 CZ ARG A 9 3.854 8.692 -4.280 1.00 0.00 C ATOM 153 NH1 ARG A 9 3.577 9.540 -5.312 1.00 0.00 N ATOM 154 NH2 ARG A 9 3.057 7.608 -4.052 1.00 0.00 N ATOM 0 H ARG A 9 8.312 12.033 -1.203 1.00 0.00 H new ATOM 0 HA ARG A 9 6.821 10.870 0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.516 9.772 -0.987 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.784 11.475 -1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.629 10.905 -2.871 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.382 9.200 -2.551 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.219 11.025 -3.712 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.285 10.038 -4.692 1.00 0.00 H new ATOM 0 HE ARG A 9 5.141 8.287 -2.705 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.175 10.348 -5.482 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.772 9.366 -5.913 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.267 6.974 -3.281 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.251 7.432 -4.652 1.00 0.00 H new ATOM 168 N ASN A 10 9.163 8.965 -0.435 1.00 0.00 N ATOM 169 CA ASN A 10 9.796 7.677 -0.284 1.00 0.00 C ATOM 170 C ASN A 10 9.950 7.439 1.198 1.00 0.00 C ATOM 171 O ASN A 10 9.981 6.299 1.658 1.00 0.00 O ATOM 172 CB ASN A 10 11.177 7.589 -0.966 1.00 0.00 C ATOM 173 CG ASN A 10 11.051 7.533 -2.488 1.00 0.00 C ATOM 174 OD1 ASN A 10 10.394 6.644 -3.026 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.689 8.508 -3.201 1.00 0.00 N ATOM 0 H ASN A 10 9.726 9.669 -0.911 1.00 0.00 H new ATOM 0 HA ASN A 10 9.175 6.923 -0.768 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.779 8.452 -0.682 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.703 6.703 -0.611 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.630 8.516 -4.219 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.224 9.228 -2.715 1.00 0.00 H new ATOM 181 N PHE A 11 10.061 8.544 1.973 1.00 0.00 N ATOM 182 CA PHE A 11 10.159 8.447 3.403 1.00 0.00 C ATOM 183 C PHE A 11 8.780 8.748 3.926 1.00 0.00 C ATOM 184 O PHE A 11 8.116 7.867 4.464 1.00 0.00 O ATOM 185 CB PHE A 11 11.153 9.450 4.026 1.00 0.00 C ATOM 186 CG PHE A 11 12.561 9.263 3.563 1.00 0.00 C ATOM 187 CD1 PHE A 11 13.061 10.013 2.520 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.379 8.335 4.172 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.356 9.838 2.093 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.675 8.161 3.745 1.00 0.00 C ATOM 191 CZ PHE A 11 15.163 8.912 2.706 1.00 0.00 C ATOM 0 H PHE A 11 10.083 9.497 1.610 1.00 0.00 H new ATOM 0 HA PHE A 11 10.527 7.455 3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.832 10.464 3.786 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.121 9.354 5.111 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.431 10.743 2.035 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.000 7.741 4.990 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.739 10.430 1.275 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.309 7.432 4.228 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.180 8.775 2.371 1.00 0.00 H new ATOM 201 N ILE A 12 8.310 10.019 3.759 1.00 0.00 N ATOM 202 CA ILE A 12 7.010 10.400 4.186 1.00 0.00 C ATOM 203 C ILE A 12 6.770 11.759 3.683 1.00 0.00 C ATOM 204 O ILE A 12 7.678 12.520 3.358 1.00 0.00 O ATOM 205 CB ILE A 12 6.746 10.424 5.669 1.00 0.00 C ATOM 206 CG1 ILE A 12 8.016 10.706 6.483 1.00 0.00 C ATOM 207 CG2 ILE A 12 6.085 9.087 6.059 1.00 0.00 C ATOM 208 CD1 ILE A 12 8.633 12.077 6.200 1.00 0.00 C ATOM 0 H ILE A 12 8.846 10.770 3.325 1.00 0.00 H new ATOM 0 HA ILE A 12 6.348 9.628 3.794 1.00 0.00 H new ATOM 0 HB ILE A 12 6.071 11.247 5.905 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.780 10.635 7.545 1.00 0.00 H new ATOM 0 HG13 ILE A 12 8.754 9.933 6.268 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.883 9.080 7.130 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.149 8.971 5.513 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.755 8.264 5.810 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.527 12.207 6.810 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.901 12.145 5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.912 12.858 6.442 1.00 0.00 H new