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=0.000783 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.590 17.722 -10.049 1.00 0.00 N ATOM 36 CA ARG A 3 7.779 18.039 -9.354 1.00 0.00 C ATOM 37 C ARG A 3 7.897 17.143 -8.193 1.00 0.00 C ATOM 38 O ARG A 3 8.990 16.907 -7.681 1.00 0.00 O ATOM 39 CB ARG A 3 7.824 19.462 -8.888 1.00 0.00 C ATOM 40 CG ARG A 3 6.829 19.768 -7.782 1.00 0.00 C ATOM 41 CD ARG A 3 6.836 21.247 -7.431 1.00 0.00 C ATOM 42 NE ARG A 3 5.860 21.481 -6.326 1.00 0.00 N ATOM 43 CZ ARG A 3 5.640 22.745 -5.854 1.00 0.00 C ATOM 44 NH1 ARG A 3 6.313 23.803 -6.392 1.00 0.00 N ATOM 45 NH2 ARG A 3 4.745 22.945 -4.844 1.00 0.00 N ATOM 0 HA ARG A 3 8.611 17.906 -10.046 1.00 0.00 H new ATOM 0 HB2 ARG A 3 8.830 19.689 -8.534 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.628 20.120 -9.735 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.829 19.471 -8.097 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.073 19.180 -6.897 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.835 21.558 -7.125 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.569 21.844 -8.303 1.00 0.00 H new ATOM 0 HE ARG A 3 5.354 20.693 -5.921 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.981 23.651 -7.147 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.148 24.745 -6.039 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.243 22.153 -4.444 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.578 23.887 -4.489 1.00 0.00 H new ATOM 59 N LEU A 4 6.765 16.602 -7.754 1.00 0.00 N ATOM 60 CA LEU A 4 6.794 15.706 -6.665 1.00 0.00 C ATOM 61 C LEU A 4 6.894 14.357 -7.286 1.00 0.00 C ATOM 62 O LEU A 4 5.958 13.561 -7.300 1.00 0.00 O ATOM 63 CB LEU A 4 5.573 15.729 -5.736 1.00 0.00 C ATOM 64 CG LEU A 4 4.536 16.798 -6.084 1.00 0.00 C ATOM 65 CD1 LEU A 4 3.901 16.530 -7.462 1.00 0.00 C ATOM 66 CD2 LEU A 4 3.478 16.874 -4.976 1.00 0.00 C ATOM 0 H LEU A 4 5.841 16.782 -8.147 1.00 0.00 H new ATOM 0 HA LEU A 4 7.624 15.990 -6.018 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.092 14.751 -5.763 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.913 15.889 -4.713 1.00 0.00 H new ATOM 0 HG LEU A 4 5.034 17.765 -6.149 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.168 17.306 -7.682 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.677 16.536 -8.228 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.408 15.558 -7.453 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.741 17.637 -5.228 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.982 15.908 -4.880 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.958 17.131 -4.032 1.00 0.00 H new ATOM 78 N SER A 5 8.034 14.129 -7.907 1.00 0.00 N ATOM 79 CA SER A 5 8.311 12.836 -8.475 1.00 0.00 C ATOM 80 C SER A 5 8.926 12.033 -7.354 1.00 0.00 C ATOM 81 O SER A 5 8.291 11.142 -6.794 1.00 0.00 O ATOM 82 CB SER A 5 9.282 12.867 -9.678 1.00 0.00 C ATOM 83 OG SER A 5 10.339 13.793 -9.443 1.00 0.00 O ATOM 0 H SER A 5 8.775 14.820 -8.028 1.00 0.00 H new ATOM 0 HA SER A 5 7.387 12.412 -8.869 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.693 11.872 -9.846 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.741 13.146 -10.582 1.00 0.00 H new ATOM 0 HG SER A 5 10.946 13.799 -10.213 1.00 0.00 H new ATOM 104 N PHE A 7 10.012 13.305 -4.335 1.00 0.00 N ATOM 105 CA PHE A 7 10.065 14.396 -3.439 1.00 0.00 C ATOM 106 C PHE A 7 10.484 13.888 -2.091 1.00 0.00 C ATOM 107 O PHE A 7 11.623 13.474 -1.885 1.00 0.00 O ATOM 108 CB PHE A 7 8.683 15.086 -3.341 1.00 0.00 C ATOM 109 CG PHE A 7 7.497 14.198 -3.379 1.00 0.00 C ATOM 110 CD1 PHE A 7 6.661 14.107 -2.302 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.191 13.511 -4.508 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.542 13.357 -2.355 1.00 0.00 C ATOM 113 CE2 PHE A 7 6.073 12.746 -4.565 1.00 0.00 C ATOM 114 CZ PHE A 7 5.240 12.679 -3.479 1.00 0.00 C ATOM 0 HA PHE A 7 10.784 15.131 -3.801 1.00 0.00 H new ATOM 0 HB2 PHE A 7 8.652 15.657 -2.413 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.600 15.802 -4.159 1.00 0.00 H new ATOM 0 HD1 PHE A 7 6.900 14.643 -1.396 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.842 13.574 -5.367 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.888 13.300 -1.497 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.840 12.192 -5.462 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.341 12.082 -3.524 1.00 0.00 H new ATOM 124 N PHE A 8 9.548 13.921 -1.138 1.00 0.00 N ATOM 125 CA PHE A 8 9.825 13.485 0.208 1.00 0.00 C ATOM 126 C PHE A 8 9.008 12.240 0.365 1.00 0.00 C ATOM 127 O PHE A 8 8.924 11.655 1.434 1.00 0.00 O ATOM 128 CB PHE A 8 9.411 14.568 1.243 1.00 0.00 C ATOM 129 CG PHE A 8 8.965 15.704 0.491 1.00 0.00 C ATOM 130 CD1 PHE A 8 7.649 15.869 0.275 1.00 0.00 C ATOM 131 CD2 PHE A 8 9.884 16.449 -0.186 1.00 0.00 C ATOM 132 CE1 PHE A 8 7.226 16.753 -0.632 1.00 0.00 C ATOM 133 CE2 PHE A 8 9.467 17.373 -1.060 1.00 0.00 C ATOM 134 CZ PHE A 8 8.127 17.507 -1.297 1.00 0.00 C ATOM 0 H PHE A 8 8.594 14.248 -1.288 1.00 0.00 H new ATOM 0 HA PHE A 8 10.887 13.308 0.380 1.00 0.00 H new ATOM 0 HB2 PHE A 8 8.618 14.199 1.894 1.00 0.00 H new ATOM 0 HB3 PHE A 8 10.252 14.833 1.884 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.933 15.286 0.835 1.00 0.00 H new ATOM 0 HD2 PHE A 8 10.940 16.295 -0.019 1.00 0.00 H new ATOM 0 HE1 PHE A 8 6.171 16.864 -0.832 1.00 0.00 H new ATOM 0 HE2 PHE A 8 10.179 18.004 -1.571 1.00 0.00 H new ATOM 0 HZ PHE A 8 7.785 18.226 -2.026 1.00 0.00 H new ATOM 144 N ARG A 9 8.407 11.827 -0.789 1.00 0.00 N ATOM 145 CA ARG A 9 7.555 10.645 -0.906 1.00 0.00 C ATOM 146 C ARG A 9 8.278 9.430 -0.421 1.00 0.00 C ATOM 147 O ARG A 9 7.661 8.479 0.057 1.00 0.00 O ATOM 148 CB ARG A 9 7.160 10.358 -2.367 1.00 0.00 C ATOM 149 CG ARG A 9 5.890 9.506 -2.490 1.00 0.00 C ATOM 150 CD ARG A 9 5.388 9.396 -3.940 1.00 0.00 C ATOM 151 NE ARG A 9 6.414 8.667 -4.748 1.00 0.00 N ATOM 152 CZ ARG A 9 6.460 7.299 -4.750 1.00 0.00 C ATOM 153 NH1 ARG A 9 5.560 6.577 -4.021 1.00 0.00 N ATOM 154 NH2 ARG A 9 7.413 6.656 -5.485 1.00 0.00 N ATOM 0 H ARG A 9 8.515 12.329 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 9 6.667 10.854 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.008 11.303 -2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.983 9.847 -2.866 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.088 8.507 -2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.105 9.939 -1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.436 8.866 -3.971 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.214 10.388 -4.356 1.00 0.00 H new ATOM 0 HE ARG A 9 7.087 9.195 -5.304 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.848 7.057 -3.470 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.600 5.558 -4.027 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.087 7.195 -6.029 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.452 5.637 -5.490 1.00 0.00 H new ATOM 168 N ASN A 10 9.615 9.427 -0.547 1.00 0.00 N ATOM 169 CA ASN A 10 10.391 8.292 -0.127 1.00 0.00 C ATOM 170 C ASN A 10 10.292 8.164 1.380 1.00 0.00 C ATOM 171 O ASN A 10 10.688 7.148 1.950 1.00 0.00 O ATOM 172 CB ASN A 10 11.862 8.397 -0.582 1.00 0.00 C ATOM 173 CG ASN A 10 11.970 8.195 -2.098 1.00 0.00 C ATOM 174 OD1 ASN A 10 11.852 7.072 -2.584 1.00 0.00 O ATOM 175 ND2 ASN A 10 12.175 9.309 -2.875 1.00 0.00 N ATOM 0 H ASN A 10 10.159 10.198 -0.934 1.00 0.00 H new ATOM 0 HA ASN A 10 9.988 7.396 -0.599 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.265 9.373 -0.309 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.463 7.649 -0.066 1.00 0.00 H new ATOM 0 HD21 ASN A 10 12.234 9.220 -3.889 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.268 10.226 -2.438 1.00 0.00 H new ATOM 181 N PHE A 11 9.755 9.213 2.055 1.00 0.00 N ATOM 182 CA PHE A 11 9.562 9.169 3.485 1.00 0.00 C ATOM 183 C PHE A 11 8.073 9.300 3.723 1.00 0.00 C ATOM 184 O PHE A 11 7.449 8.405 4.286 1.00 0.00 O ATOM 185 CB PHE A 11 10.281 10.305 4.240 1.00 0.00 C ATOM 186 CG PHE A 11 11.770 10.251 4.129 1.00 0.00 C ATOM 187 CD1 PHE A 11 12.429 10.988 3.167 1.00 0.00 C ATOM 188 CD2 PHE A 11 12.506 9.464 4.990 1.00 0.00 C ATOM 189 CE1 PHE A 11 13.800 10.937 3.068 1.00 0.00 C ATOM 190 CE2 PHE A 11 13.876 9.415 4.889 1.00 0.00 C ATOM 191 CZ PHE A 11 14.522 10.151 3.929 1.00 0.00 C ATOM 0 H PHE A 11 9.457 10.083 1.614 1.00 0.00 H new ATOM 0 HA PHE A 11 9.981 8.236 3.861 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.931 11.263 3.856 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.002 10.263 5.293 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.865 11.609 2.487 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.003 8.883 5.748 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.308 11.516 2.312 1.00 0.00 H new ATOM 0 HE2 PHE A 11 14.445 8.796 5.567 1.00 0.00 H new ATOM 0 HZ PHE A 11 15.598 10.112 3.851 1.00 0.00 H new ATOM 201 N ILE A 12 7.482 10.443 3.278 1.00 0.00 N ATOM 202 CA ILE A 12 6.081 10.706 3.413 1.00 0.00 C ATOM 203 C ILE A 12 5.889 11.938 2.599 1.00 0.00 C ATOM 204 O ILE A 12 6.220 11.937 1.427 1.00 0.00 O ATOM 205 CB ILE A 12 5.557 10.921 4.827 1.00 0.00 C ATOM 206 CG1 ILE A 12 6.637 11.457 5.795 1.00 0.00 C ATOM 207 CG2 ILE A 12 4.950 9.594 5.316 1.00 0.00 C ATOM 208 CD1 ILE A 12 6.537 12.969 5.982 1.00 0.00 C ATOM 0 H ILE A 12 7.996 11.193 2.817 1.00 0.00 H new ATOM 0 HA ILE A 12 5.517 9.830 3.092 1.00 0.00 H new ATOM 0 HB ILE A 12 4.791 11.697 4.809 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.534 10.964 6.762 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.625 11.204 5.412 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.567 9.721 6.328 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.136 9.300 4.654 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.717 8.820 5.313 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.314 13.303 6.669 1.00 0.00 H new ATOM 0 HD12 ILE A 12 6.667 13.464 5.020 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.558 13.221 6.391 1.00 0.00 H new