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 5.988 17.861 -9.570 1.00 0.00 N ATOM 36 CA ARG A 3 6.935 18.828 -9.125 1.00 0.00 C ATOM 37 C ARG A 3 7.751 18.222 -8.057 1.00 0.00 C ATOM 38 O ARG A 3 8.980 18.217 -8.099 1.00 0.00 O ATOM 39 CB ARG A 3 6.259 20.078 -8.573 1.00 0.00 C ATOM 40 CG ARG A 3 7.253 21.087 -8.004 1.00 0.00 C ATOM 41 CD ARG A 3 6.594 22.429 -7.692 1.00 0.00 C ATOM 42 NE ARG A 3 7.605 23.323 -7.046 1.00 0.00 N ATOM 43 CZ ARG A 3 8.513 24.012 -7.802 1.00 0.00 C ATOM 44 NH1 ARG A 3 8.503 23.902 -9.162 1.00 0.00 N ATOM 45 NH2 ARG A 3 9.430 24.817 -7.191 1.00 0.00 N ATOM 0 HA ARG A 3 7.546 19.125 -9.978 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.680 20.552 -9.366 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.554 19.790 -7.793 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.699 20.683 -7.095 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.063 21.239 -8.717 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.216 22.886 -8.607 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.740 22.285 -7.031 1.00 0.00 H new ATOM 0 HE ARG A 3 7.617 23.420 -6.031 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.816 23.303 -9.620 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.183 24.418 -9.720 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.436 24.903 -6.175 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.109 25.333 -7.751 1.00 0.00 H new ATOM 59 N LEU A 4 7.055 17.695 -7.066 1.00 0.00 N ATOM 60 CA LEU A 4 7.684 17.061 -5.965 1.00 0.00 C ATOM 61 C LEU A 4 8.311 15.815 -6.501 1.00 0.00 C ATOM 62 O LEU A 4 9.400 15.427 -6.100 1.00 0.00 O ATOM 63 CB LEU A 4 6.660 16.662 -4.884 1.00 0.00 C ATOM 64 CG LEU A 4 5.444 17.602 -4.801 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.405 17.284 -5.901 1.00 0.00 C ATOM 66 CD2 LEU A 4 4.805 17.527 -3.404 1.00 0.00 C ATOM 0 H LEU A 4 6.036 17.704 -7.019 1.00 0.00 H new ATOM 0 HA LEU A 4 8.406 17.738 -5.509 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.311 15.649 -5.084 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.158 16.642 -3.915 1.00 0.00 H new ATOM 0 HG LEU A 4 5.794 18.620 -4.969 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.560 17.967 -5.812 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.866 17.402 -6.882 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.056 16.258 -5.786 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.946 18.197 -3.360 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.479 16.506 -3.207 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.536 17.825 -2.653 1.00 0.00 H new ATOM 78 N SER A 5 7.617 15.195 -7.471 1.00 0.00 N ATOM 79 CA SER A 5 8.086 13.964 -8.076 1.00 0.00 C ATOM 80 C SER A 5 8.175 12.894 -7.007 1.00 0.00 C ATOM 81 O SER A 5 7.154 12.449 -6.488 1.00 0.00 O ATOM 82 CB SER A 5 9.452 14.109 -8.790 1.00 0.00 C ATOM 83 OG SER A 5 9.727 12.955 -9.576 1.00 0.00 O ATOM 0 H SER A 5 6.731 15.536 -7.844 1.00 0.00 H new ATOM 0 HA SER A 5 7.366 13.688 -8.847 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.445 14.995 -9.424 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.242 14.251 -8.052 1.00 0.00 H new ATOM 0 HG SER A 5 10.593 13.062 -10.023 1.00 0.00 H new ATOM 104 N PHE A 7 9.945 13.490 -4.410 1.00 0.00 N ATOM 105 CA PHE A 7 10.353 14.378 -3.363 1.00 0.00 C ATOM 106 C PHE A 7 11.015 13.666 -2.229 1.00 0.00 C ATOM 107 O PHE A 7 12.179 13.273 -2.301 1.00 0.00 O ATOM 108 CB PHE A 7 9.147 15.189 -2.837 1.00 0.00 C ATOM 109 CG PHE A 7 7.850 14.474 -2.712 1.00 0.00 C ATOM 110 CD1 PHE A 7 7.259 14.337 -1.486 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.200 14.000 -3.814 1.00 0.00 C ATOM 112 CE1 PHE A 7 6.051 13.748 -1.363 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.989 13.402 -3.693 1.00 0.00 C ATOM 114 CZ PHE A 7 5.412 13.281 -2.458 1.00 0.00 C ATOM 0 HA PHE A 7 11.088 15.054 -3.799 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.409 15.587 -1.857 1.00 0.00 H new ATOM 0 HB3 PHE A 7 9.000 16.043 -3.498 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.765 14.705 -0.606 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.653 14.102 -4.789 1.00 0.00 H new ATOM 0 HE1 PHE A 7 5.595 13.650 -0.389 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.482 13.023 -4.568 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.444 12.812 -2.359 1.00 0.00 H new ATOM 124 N PHE A 8 10.272 13.551 -1.136 1.00 0.00 N ATOM 125 CA PHE A 8 10.771 12.893 0.043 1.00 0.00 C ATOM 126 C PHE A 8 9.762 11.828 0.327 1.00 0.00 C ATOM 127 O PHE A 8 9.739 11.218 1.388 1.00 0.00 O ATOM 128 CB PHE A 8 10.885 13.874 1.234 1.00 0.00 C ATOM 129 CG PHE A 8 10.568 15.170 0.721 1.00 0.00 C ATOM 130 CD1 PHE A 8 9.293 15.597 0.775 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.503 15.841 -0.003 1.00 0.00 C ATOM 132 CE1 PHE A 8 8.926 16.684 0.095 1.00 0.00 C ATOM 133 CE2 PHE A 8 11.152 16.958 -0.651 1.00 0.00 C ATOM 134 CZ PHE A 8 9.851 17.370 -0.616 1.00 0.00 C ATOM 0 H PHE A 8 9.321 13.909 -1.051 1.00 0.00 H new ATOM 0 HA PHE A 8 11.774 12.493 -0.106 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.200 13.595 2.034 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.890 13.858 1.655 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.568 15.060 1.368 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.518 15.476 -0.055 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.898 17.015 0.112 1.00 0.00 H new ATOM 0 HE2 PHE A 8 11.890 17.528 -1.196 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.556 18.254 -1.162 1.00 0.00 H new ATOM 144 N ARG A 9 8.905 11.614 -0.704 1.00 0.00 N ATOM 145 CA ARG A 9 7.820 10.642 -0.692 1.00 0.00 C ATOM 146 C ARG A 9 8.339 9.281 -0.342 1.00 0.00 C ATOM 147 O ARG A 9 7.612 8.459 0.215 1.00 0.00 O ATOM 148 CB ARG A 9 7.147 10.530 -2.072 1.00 0.00 C ATOM 149 CG ARG A 9 5.794 9.815 -2.029 1.00 0.00 C ATOM 150 CD ARG A 9 5.029 9.941 -3.353 1.00 0.00 C ATOM 151 NE ARG A 9 3.733 9.210 -3.221 1.00 0.00 N ATOM 152 CZ ARG A 9 2.791 9.293 -4.207 1.00 0.00 C ATOM 153 NH1 ARG A 9 3.032 10.036 -5.326 1.00 0.00 N ATOM 154 NH2 ARG A 9 1.607 8.628 -4.072 1.00 0.00 N ATOM 0 H ARG A 9 8.964 12.133 -1.580 1.00 0.00 H new ATOM 0 HA ARG A 9 7.099 10.988 0.048 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.009 11.530 -2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.812 9.995 -2.750 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.949 8.761 -1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.191 10.231 -1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.850 10.990 -3.589 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.617 9.526 -4.172 1.00 0.00 H new ATOM 0 HE ARG A 9 3.550 8.646 -2.391 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.918 10.532 -5.428 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.326 10.096 -6.060 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.427 8.071 -3.237 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.902 8.688 -4.806 1.00 0.00 H new ATOM 168 N ASN A 10 9.614 9.001 -0.676 1.00 0.00 N ATOM 169 CA ASN A 10 10.189 7.712 -0.379 1.00 0.00 C ATOM 170 C ASN A 10 10.186 7.517 1.121 1.00 0.00 C ATOM 171 O ASN A 10 10.243 6.388 1.606 1.00 0.00 O ATOM 172 CB ASN A 10 11.624 7.569 -0.920 1.00 0.00 C ATOM 173 CG ASN A 10 11.631 7.465 -2.445 1.00 0.00 C ATOM 174 OD1 ASN A 10 11.385 6.395 -2.998 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.893 8.612 -3.143 1.00 0.00 N ATOM 0 H ASN A 10 10.243 9.653 -1.145 1.00 0.00 H new ATOM 0 HA ASN A 10 9.586 6.949 -0.872 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.220 8.427 -0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.091 6.683 -0.490 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.889 8.601 -4.163 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.092 9.479 -2.643 1.00 0.00 H new ATOM 181 N PHE A 11 10.127 8.632 1.891 1.00 0.00 N ATOM 182 CA PHE A 11 10.077 8.541 3.329 1.00 0.00 C ATOM 183 C PHE A 11 8.682 8.950 3.736 1.00 0.00 C ATOM 184 O PHE A 11 7.915 8.131 4.235 1.00 0.00 O ATOM 185 CB PHE A 11 11.087 9.469 4.037 1.00 0.00 C ATOM 186 CG PHE A 11 12.513 9.148 3.724 1.00 0.00 C ATOM 187 CD1 PHE A 11 13.174 9.809 2.710 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.187 8.185 4.445 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.485 9.512 2.422 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.500 7.889 4.156 1.00 0.00 C ATOM 191 CZ PHE A 11 15.148 8.552 3.145 1.00 0.00 C ATOM 0 H PHE A 11 10.114 9.583 1.524 1.00 0.00 H new ATOM 0 HA PHE A 11 10.333 7.523 3.622 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.884 10.501 3.750 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.936 9.402 5.114 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.658 10.566 2.138 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.681 7.660 5.242 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.994 10.035 1.626 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.021 7.134 4.726 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.178 8.319 2.918 1.00 0.00 H new ATOM 201 N ILE A 12 8.329 10.242 3.503 1.00 0.00 N ATOM 202 CA ILE A 12 7.034 10.760 3.825 1.00 0.00 C ATOM 203 C ILE A 12 7.002 12.071 3.125 1.00 0.00 C ATOM 204 O ILE A 12 7.134 12.114 1.910 1.00 0.00 O ATOM 205 CB ILE A 12 6.719 10.941 5.308 1.00 0.00 C ATOM 206 CG1 ILE A 12 7.966 11.195 6.183 1.00 0.00 C ATOM 207 CG2 ILE A 12 5.967 9.684 5.781 1.00 0.00 C ATOM 208 CD1 ILE A 12 8.273 12.682 6.376 1.00 0.00 C ATOM 0 H ILE A 12 8.957 10.929 3.085 1.00 0.00 H new ATOM 0 HA ILE A 12 6.274 10.043 3.516 1.00 0.00 H new ATOM 0 HB ILE A 12 6.109 11.837 5.421 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.818 10.731 7.158 1.00 0.00 H new ATOM 0 HG13 ILE A 12 8.828 10.709 5.726 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.726 9.781 6.840 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.046 9.574 5.208 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.595 8.806 5.631 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.160 12.792 7.000 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.451 13.146 5.406 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.426 13.168 6.860 1.00 0.00 H new