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=-0.29) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.377 18.274 -9.576 1.00 0.00 N ATOM 36 CA ARG A 3 7.301 19.167 -8.962 1.00 0.00 C ATOM 37 C ARG A 3 7.992 18.469 -7.859 1.00 0.00 C ATOM 38 O ARG A 3 9.218 18.428 -7.788 1.00 0.00 O ATOM 39 CB ARG A 3 6.607 20.394 -8.403 1.00 0.00 C ATOM 40 CG ARG A 3 7.577 21.344 -7.712 1.00 0.00 C ATOM 41 CD ARG A 3 6.936 22.683 -7.382 1.00 0.00 C ATOM 42 NE ARG A 3 6.702 23.426 -8.657 1.00 0.00 N ATOM 43 CZ ARG A 3 6.097 24.651 -8.642 1.00 0.00 C ATOM 44 NH1 ARG A 3 5.709 25.209 -7.458 1.00 0.00 N ATOM 45 NH2 ARG A 3 5.886 25.317 -9.814 1.00 0.00 N ATOM 0 HA ARG A 3 8.011 19.490 -9.723 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.100 20.921 -9.211 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.840 20.083 -7.694 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.943 20.883 -6.795 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.443 21.506 -8.354 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.995 22.532 -6.854 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.583 23.260 -6.721 1.00 0.00 H new ATOM 0 HE ARG A 3 6.996 23.016 -9.544 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.871 24.711 -6.582 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.258 26.124 -7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.180 24.900 -10.697 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.435 26.232 -9.807 1.00 0.00 H new ATOM 59 N LEU A 4 7.193 17.908 -6.969 1.00 0.00 N ATOM 60 CA LEU A 4 7.707 17.193 -5.853 1.00 0.00 C ATOM 61 C LEU A 4 8.350 15.960 -6.400 1.00 0.00 C ATOM 62 O LEU A 4 9.377 15.506 -5.908 1.00 0.00 O ATOM 63 CB LEU A 4 6.591 16.758 -4.883 1.00 0.00 C ATOM 64 CG LEU A 4 5.408 17.740 -4.792 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.462 17.618 -6.008 1.00 0.00 C ATOM 66 CD2 LEU A 4 4.638 17.525 -3.477 1.00 0.00 C ATOM 0 H LEU A 4 6.175 17.944 -7.014 1.00 0.00 H new ATOM 0 HA LEU A 4 8.399 17.831 -5.302 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.215 15.783 -5.195 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.020 16.631 -3.889 1.00 0.00 H new ATOM 0 HG LEU A 4 5.815 18.751 -4.802 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.642 18.328 -5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.015 17.834 -6.922 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.061 16.605 -6.057 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.804 18.225 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.257 16.504 -3.441 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.306 17.693 -2.632 1.00 0.00 H new ATOM 78 N SER A 5 7.753 15.427 -7.481 1.00 0.00 N ATOM 79 CA SER A 5 8.248 14.219 -8.106 1.00 0.00 C ATOM 80 C SER A 5 8.162 13.089 -7.103 1.00 0.00 C ATOM 81 O SER A 5 7.068 12.665 -6.740 1.00 0.00 O ATOM 82 CB SER A 5 9.697 14.344 -8.636 1.00 0.00 C ATOM 83 OG SER A 5 10.030 13.223 -9.447 1.00 0.00 O ATOM 0 H SER A 5 6.928 15.825 -7.929 1.00 0.00 H new ATOM 0 HA SER A 5 7.625 14.023 -8.979 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.801 15.262 -9.214 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.392 14.414 -7.799 1.00 0.00 H new ATOM 0 HG SER A 5 10.948 13.318 -9.776 1.00 0.00 H new ATOM 104 N PHE A 7 9.703 13.451 -4.299 1.00 0.00 N ATOM 105 CA PHE A 7 10.059 14.265 -3.182 1.00 0.00 C ATOM 106 C PHE A 7 10.625 13.480 -2.047 1.00 0.00 C ATOM 107 O PHE A 7 11.766 13.019 -2.086 1.00 0.00 O ATOM 108 CB PHE A 7 8.851 15.108 -2.696 1.00 0.00 C ATOM 109 CG PHE A 7 7.498 14.488 -2.757 1.00 0.00 C ATOM 110 CD1 PHE A 7 6.709 14.454 -1.632 1.00 0.00 C ATOM 111 CD2 PHE A 7 6.979 14.031 -3.939 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.448 13.971 -1.695 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.710 13.557 -3.999 1.00 0.00 C ATOM 114 CZ PHE A 7 4.944 13.530 -2.871 1.00 0.00 C ATOM 0 HA PHE A 7 10.844 14.934 -3.535 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.040 15.397 -1.662 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.825 16.025 -3.284 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.099 14.815 -0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.586 14.048 -4.832 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.840 13.937 -0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.307 13.202 -4.936 1.00 0.00 H new ATOM 0 HZ PHE A 7 3.932 13.156 -2.916 1.00 0.00 H new ATOM 124 N PHE A 8 9.834 13.367 -0.988 1.00 0.00 N ATOM 125 CA PHE A 8 10.263 12.656 0.183 1.00 0.00 C ATOM 126 C PHE A 8 9.168 11.703 0.491 1.00 0.00 C ATOM 127 O PHE A 8 9.132 11.113 1.546 1.00 0.00 O ATOM 128 CB PHE A 8 10.480 13.601 1.386 1.00 0.00 C ATOM 129 CG PHE A 8 10.150 14.905 0.925 1.00 0.00 C ATOM 130 CD1 PHE A 8 8.856 15.282 0.917 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.102 15.648 0.304 1.00 0.00 C ATOM 132 CE1 PHE A 8 8.496 16.394 0.275 1.00 0.00 C ATOM 133 CE2 PHE A 8 10.751 16.786 -0.305 1.00 0.00 C ATOM 134 CZ PHE A 8 9.435 17.146 -0.329 1.00 0.00 C ATOM 0 H PHE A 8 8.896 13.762 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 8 11.217 12.161 0.002 1.00 0.00 H new ATOM 0 HB2 PHE A 8 9.849 13.313 2.227 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.512 13.560 1.733 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.114 14.686 1.428 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.132 15.323 0.302 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.458 16.689 0.240 1.00 0.00 H new ATOM 0 HE2 PHE A 8 11.498 17.411 -0.771 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.142 18.050 -0.842 1.00 0.00 H new ATOM 144 N ARG A 9 8.237 11.560 -0.474 1.00 0.00 N ATOM 145 CA ARG A 9 7.096 10.676 -0.339 1.00 0.00 C ATOM 146 C ARG A 9 7.587 9.281 -0.072 1.00 0.00 C ATOM 147 O ARG A 9 6.927 8.502 0.614 1.00 0.00 O ATOM 148 CB ARG A 9 6.237 10.637 -1.612 1.00 0.00 C ATOM 149 CG ARG A 9 4.878 9.974 -1.398 1.00 0.00 C ATOM 150 CD ARG A 9 3.969 10.107 -2.625 1.00 0.00 C ATOM 151 NE ARG A 9 2.650 9.476 -2.315 1.00 0.00 N ATOM 152 CZ ARG A 9 2.465 8.129 -2.467 1.00 0.00 C ATOM 153 NH1 ARG A 9 3.490 7.337 -2.897 1.00 0.00 N ATOM 154 NH2 ARG A 9 1.251 7.576 -2.185 1.00 0.00 N ATOM 0 H ARG A 9 8.269 12.060 -1.362 1.00 0.00 H new ATOM 0 HA ARG A 9 6.485 11.055 0.481 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.085 11.655 -1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.778 10.100 -2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.023 8.918 -1.168 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.388 10.424 -0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.834 11.157 -2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.426 9.623 -3.488 1.00 0.00 H new ATOM 0 HE ARG A 9 1.879 10.057 -1.986 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.399 7.749 -3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.347 6.333 -3.009 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.484 8.166 -1.862 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.109 6.572 -2.297 1.00 0.00 H new ATOM 168 N ASN A 10 8.768 8.933 -0.631 1.00 0.00 N ATOM 169 CA ASN A 10 9.331 7.621 -0.425 1.00 0.00 C ATOM 170 C ASN A 10 9.605 7.452 1.053 1.00 0.00 C ATOM 171 O ASN A 10 9.678 6.331 1.554 1.00 0.00 O ATOM 172 CB ASN A 10 10.645 7.409 -1.203 1.00 0.00 C ATOM 173 CG ASN A 10 10.409 7.349 -2.711 1.00 0.00 C ATOM 174 OD1 ASN A 10 9.520 6.637 -3.177 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.217 8.126 -3.494 1.00 0.00 N ATOM 0 H ASN A 10 9.329 9.550 -1.219 1.00 0.00 H new ATOM 0 HA ASN A 10 8.615 6.886 -0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.337 8.220 -0.976 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.118 6.484 -0.872 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.095 8.130 -4.507 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.942 8.701 -3.065 1.00 0.00 H new ATOM 181 N PHE A 11 9.772 8.582 1.779 1.00 0.00 N ATOM 182 CA PHE A 11 10.011 8.531 3.198 1.00 0.00 C ATOM 183 C PHE A 11 8.745 9.005 3.873 1.00 0.00 C ATOM 184 O PHE A 11 7.973 8.194 4.381 1.00 0.00 O ATOM 185 CB PHE A 11 11.184 9.424 3.653 1.00 0.00 C ATOM 186 CG PHE A 11 12.498 9.032 3.061 1.00 0.00 C ATOM 187 CD1 PHE A 11 12.975 9.663 1.931 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.252 8.030 3.637 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.185 9.300 1.389 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.461 7.668 3.092 1.00 0.00 C ATOM 191 CZ PHE A 11 14.927 8.303 1.968 1.00 0.00 C ATOM 0 H PHE A 11 9.742 9.523 1.387 1.00 0.00 H new ATOM 0 HA PHE A 11 10.279 7.509 3.467 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.968 10.458 3.384 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.259 9.386 4.740 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.394 10.447 1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.890 7.527 4.522 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.552 9.801 0.505 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.045 6.883 3.549 1.00 0.00 H new ATOM 0 HZ PHE A 11 15.877 8.018 1.540 1.00 0.00 H new ATOM 201 N ILE A 12 8.484 10.346 3.867 1.00 0.00 N ATOM 202 CA ILE A 12 7.301 10.871 4.478 1.00 0.00 C ATOM 203 C ILE A 12 6.972 12.127 3.827 1.00 0.00 C ATOM 204 O ILE A 12 7.799 12.997 3.562 1.00 0.00 O ATOM 205 CB ILE A 12 7.327 11.210 5.948 1.00 0.00 C ATOM 206 CG1 ILE A 12 8.198 10.249 6.747 1.00 0.00 C ATOM 207 CG2 ILE A 12 5.859 11.220 6.456 1.00 0.00 C ATOM 208 CD1 ILE A 12 9.680 10.633 6.705 1.00 0.00 C ATOM 0 H ILE A 12 9.091 11.047 3.442 1.00 0.00 H new ATOM 0 HA ILE A 12 6.597 10.047 4.365 1.00 0.00 H new ATOM 0 HB ILE A 12 7.779 12.192 6.090 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.859 10.231 7.783 1.00 0.00 H new ATOM 0 HG13 ILE A 12 8.076 9.240 6.354 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.843 11.463 7.519 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.288 11.967 5.905 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.414 10.237 6.302 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.258 9.917 7.289 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.029 10.624 5.672 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.809 11.631 7.123 1.00 0.00 H new