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 6.617 18.439 -10.060 1.00 0.00 N ATOM 36 CA ARG A 3 7.792 19.158 -9.706 1.00 0.00 C ATOM 37 C ARG A 3 8.483 18.444 -8.617 1.00 0.00 C ATOM 38 O ARG A 3 9.705 18.299 -8.598 1.00 0.00 O ATOM 39 CB ARG A 3 7.441 20.548 -9.216 1.00 0.00 C ATOM 40 CG ARG A 3 8.660 21.329 -8.742 1.00 0.00 C ATOM 41 CD ARG A 3 8.354 22.807 -8.513 1.00 0.00 C ATOM 42 NE ARG A 3 7.358 22.923 -7.408 1.00 0.00 N ATOM 43 CZ ARG A 3 6.816 24.136 -7.091 1.00 0.00 C ATOM 44 NH1 ARG A 3 7.185 25.254 -7.784 1.00 0.00 N ATOM 45 NH2 ARG A 3 5.906 24.231 -6.078 1.00 0.00 N ATOM 0 HA ARG A 3 8.430 19.236 -10.586 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.951 21.099 -10.019 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.724 20.471 -8.399 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.031 20.890 -7.816 1.00 0.00 H new ATOM 0 HG3 ARG A 3 9.457 21.236 -9.480 1.00 0.00 H new ATOM 0 HD2 ARG A 3 9.266 23.347 -8.258 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.961 23.257 -9.425 1.00 0.00 H new ATOM 0 HE ARG A 3 7.080 22.092 -6.886 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.866 25.184 -8.540 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.779 26.159 -7.546 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.632 23.397 -5.559 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.500 25.136 -5.840 1.00 0.00 H new ATOM 59 N LEU A 4 7.676 17.990 -7.680 1.00 0.00 N ATOM 60 CA LEU A 4 8.160 17.279 -6.555 1.00 0.00 C ATOM 61 C LEU A 4 8.694 15.983 -7.066 1.00 0.00 C ATOM 62 O LEU A 4 9.719 15.490 -6.611 1.00 0.00 O ATOM 63 CB LEU A 4 7.020 16.969 -5.570 1.00 0.00 C ATOM 64 CG LEU A 4 5.870 17.986 -5.633 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.728 17.578 -4.687 1.00 0.00 C ATOM 66 CD2 LEU A 4 6.363 19.419 -5.368 1.00 0.00 C ATOM 0 H LEU A 4 6.664 18.114 -7.694 1.00 0.00 H new ATOM 0 HA LEU A 4 8.915 17.871 -6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.628 15.974 -5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.421 16.946 -4.557 1.00 0.00 H new ATOM 0 HG LEU A 4 5.470 17.981 -6.647 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.925 18.312 -4.748 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.347 16.599 -4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.101 17.533 -3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.521 20.109 -5.421 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.813 19.471 -4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.105 19.693 -6.118 1.00 0.00 H new ATOM 78 N SER A 5 8.000 15.439 -8.079 1.00 0.00 N ATOM 79 CA SER A 5 8.373 14.167 -8.661 1.00 0.00 C ATOM 80 C SER A 5 8.260 13.102 -7.589 1.00 0.00 C ATOM 81 O SER A 5 7.158 12.769 -7.161 1.00 0.00 O ATOM 82 CB SER A 5 9.797 14.156 -9.268 1.00 0.00 C ATOM 83 OG SER A 5 10.011 12.964 -10.017 1.00 0.00 O ATOM 0 H SER A 5 7.179 15.871 -8.503 1.00 0.00 H new ATOM 0 HA SER A 5 7.693 13.972 -9.491 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.931 15.026 -9.911 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.538 14.231 -8.472 1.00 0.00 H new ATOM 0 HG SER A 5 10.915 12.973 -10.395 1.00 0.00 H new ATOM 104 N PHE A 7 9.948 13.542 -4.884 1.00 0.00 N ATOM 105 CA PHE A 7 10.397 14.402 -3.837 1.00 0.00 C ATOM 106 C PHE A 7 10.980 13.653 -2.687 1.00 0.00 C ATOM 107 O PHE A 7 12.091 13.127 -2.752 1.00 0.00 O ATOM 108 CB PHE A 7 9.256 15.331 -3.344 1.00 0.00 C ATOM 109 CG PHE A 7 7.877 14.774 -3.290 1.00 0.00 C ATOM 110 CD1 PHE A 7 7.158 14.800 -2.115 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.269 14.306 -4.422 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.875 14.374 -2.091 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.989 13.867 -4.389 1.00 0.00 C ATOM 114 CZ PHE A 7 5.289 13.908 -3.218 1.00 0.00 C ATOM 0 HA PHE A 7 11.192 15.013 -4.266 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.516 15.677 -2.344 1.00 0.00 H new ATOM 0 HB3 PHE A 7 9.237 16.209 -3.990 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.621 15.162 -1.209 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.816 14.286 -5.353 1.00 0.00 H new ATOM 0 HE1 PHE A 7 5.315 14.406 -1.168 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.523 13.486 -5.286 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.264 13.568 -3.191 1.00 0.00 H new ATOM 124 N PHE A 8 10.234 13.645 -1.593 1.00 0.00 N ATOM 125 CA PHE A 8 10.668 12.979 -0.398 1.00 0.00 C ATOM 126 C PHE A 8 9.535 12.096 -0.022 1.00 0.00 C ATOM 127 O PHE A 8 9.466 11.585 1.075 1.00 0.00 O ATOM 128 CB PHE A 8 10.958 13.976 0.744 1.00 0.00 C ATOM 129 CG PHE A 8 10.712 15.269 0.210 1.00 0.00 C ATOM 130 CD1 PHE A 8 9.446 15.718 0.186 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.704 15.924 -0.445 1.00 0.00 C ATOM 132 CE1 PHE A 8 9.146 16.817 -0.505 1.00 0.00 C ATOM 133 CE2 PHE A 8 11.415 17.050 -1.106 1.00 0.00 C ATOM 134 CZ PHE A 8 10.121 17.483 -1.144 1.00 0.00 C ATOM 0 H PHE A 8 9.323 14.097 -1.519 1.00 0.00 H new ATOM 0 HA PHE A 8 11.596 12.434 -0.568 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.317 13.781 1.604 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.988 13.886 1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.674 15.190 0.725 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.714 15.541 -0.433 1.00 0.00 H new ATOM 0 HE1 PHE A 8 8.126 17.169 -0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.194 17.609 -1.603 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.877 18.377 -1.698 1.00 0.00 H new ATOM 144 N ARG A 9 8.610 11.925 -0.991 1.00 0.00 N ATOM 145 CA ARG A 9 7.426 11.106 -0.823 1.00 0.00 C ATOM 146 C ARG A 9 7.840 9.716 -0.434 1.00 0.00 C ATOM 147 O ARG A 9 7.127 9.030 0.296 1.00 0.00 O ATOM 148 CB ARG A 9 6.606 11.003 -2.122 1.00 0.00 C ATOM 149 CG ARG A 9 5.215 10.408 -1.910 1.00 0.00 C ATOM 150 CD ARG A 9 4.334 10.531 -3.158 1.00 0.00 C ATOM 151 NE ARG A 9 3.001 9.932 -2.853 1.00 0.00 N ATOM 152 CZ ARG A 9 1.972 10.047 -3.743 1.00 0.00 C ATOM 153 NH1 ARG A 9 2.161 10.699 -4.928 1.00 0.00 N ATOM 154 NH2 ARG A 9 0.755 9.507 -3.447 1.00 0.00 N ATOM 0 H ARG A 9 8.679 12.361 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 9 6.812 11.575 -0.054 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.506 11.996 -2.561 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.151 10.390 -2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.309 9.357 -1.637 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.730 10.912 -1.074 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.224 11.577 -3.443 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.797 10.018 -4.001 1.00 0.00 H new ATOM 0 HE ARG A 9 2.858 9.434 -1.974 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.072 11.101 -5.149 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.391 10.784 -5.592 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.615 9.019 -2.562 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.015 9.592 -4.110 1.00 0.00 H new ATOM 168 N ASN A 10 9.011 9.265 -0.936 1.00 0.00 N ATOM 169 CA ASN A 10 9.500 7.946 -0.609 1.00 0.00 C ATOM 170 C ASN A 10 9.716 7.885 0.886 1.00 0.00 C ATOM 171 O ASN A 10 9.682 6.811 1.483 1.00 0.00 O ATOM 172 CB ASN A 10 10.822 7.609 -1.326 1.00 0.00 C ATOM 173 CG ASN A 10 10.618 7.420 -2.829 1.00 0.00 C ATOM 174 OD1 ASN A 10 9.923 6.499 -3.254 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.226 8.326 -3.654 1.00 0.00 N ATOM 0 H ASN A 10 9.614 9.802 -1.559 1.00 0.00 H new ATOM 0 HA ASN A 10 8.761 7.216 -0.941 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.543 8.408 -1.154 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.246 6.700 -0.899 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.111 8.253 -4.665 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.794 9.075 -3.258 1.00 0.00 H new ATOM 181 N PHE A 11 9.955 9.059 1.518 1.00 0.00 N ATOM 182 CA PHE A 11 10.134 9.117 2.945 1.00 0.00 C ATOM 183 C PHE A 11 8.828 9.613 3.514 1.00 0.00 C ATOM 184 O PHE A 11 8.028 8.821 4.008 1.00 0.00 O ATOM 185 CB PHE A 11 11.260 10.075 3.390 1.00 0.00 C ATOM 186 CG PHE A 11 12.619 9.659 2.929 1.00 0.00 C ATOM 187 CD1 PHE A 11 13.140 10.148 1.749 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.372 8.781 3.679 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.392 9.765 1.328 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.624 8.399 3.256 1.00 0.00 C ATOM 191 CZ PHE A 11 15.133 8.891 2.081 1.00 0.00 C ATOM 0 H PHE A 11 10.024 9.960 1.045 1.00 0.00 H new ATOM 0 HA PHE A 11 10.418 8.126 3.300 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.047 11.074 3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.260 10.142 4.478 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.561 10.836 1.152 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.976 8.390 4.605 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.792 10.153 0.403 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.207 7.711 3.850 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.116 8.590 1.750 1.00 0.00 H new ATOM 201 N ILE A 12 8.571 10.950 3.437 1.00 0.00 N ATOM 202 CA ILE A 12 7.366 11.500 3.926 1.00 0.00 C ATOM 203 C ILE A 12 7.181 12.782 3.254 1.00 0.00 C ATOM 204 O ILE A 12 8.107 13.407 2.740 1.00 0.00 O ATOM 205 CB ILE A 12 7.299 11.819 5.398 1.00 0.00 C ATOM 206 CG1 ILE A 12 8.408 12.805 5.810 1.00 0.00 C ATOM 207 CG2 ILE A 12 7.329 10.517 6.213 1.00 0.00 C ATOM 208 CD1 ILE A 12 7.951 14.273 5.733 1.00 0.00 C ATOM 0 H ILE A 12 9.213 11.632 3.032 1.00 0.00 H new ATOM 0 HA ILE A 12 6.617 10.731 3.740 1.00 0.00 H new ATOM 0 HB ILE A 12 6.356 12.323 5.612 1.00 0.00 H new ATOM 0 HG12 ILE A 12 8.729 12.581 6.827 1.00 0.00 H new ATOM 0 HG13 ILE A 12 9.274 12.663 5.164 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.280 10.752 7.276 1.00 0.00 H new ATOM 0 HG22 ILE A 12 6.476 9.897 5.939 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.252 9.977 6.003 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.771 14.925 6.034 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.656 14.509 4.711 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.103 14.425 6.400 1.00 0.00 H new