USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 1 ILE N :NH3+ -146:sc= -0.0189 (180deg=-1.3) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.161) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.348 4.460 -3.851 1.00 0.00 N ATOM 2 CA ILE A 1 2.922 5.518 -2.889 1.00 0.00 C ATOM 3 C ILE A 1 2.156 4.847 -1.738 1.00 0.00 C ATOM 4 O ILE A 1 1.432 3.892 -1.931 1.00 0.00 O ATOM 5 CB ILE A 1 2.039 6.544 -3.639 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.935 7.597 -4.310 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.057 7.226 -2.669 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.104 8.489 -5.240 1.00 0.00 C ATOM 0 H1 ILE A 1 4.266 4.717 -4.266 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.436 3.552 -3.352 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.639 4.372 -4.607 1.00 0.00 H new ATOM 0 HA ILE A 1 3.780 6.046 -2.473 1.00 0.00 H new ATOM 0 HB ILE A 1 1.460 6.022 -4.400 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.422 8.207 -3.550 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.724 7.104 -4.877 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.445 7.944 -3.216 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.414 6.473 -2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.616 7.745 -1.890 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.752 9.230 -5.708 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.638 7.876 -6.011 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.331 8.996 -4.663 1.00 0.00 H new ATOM 22 N ARG A 2 2.327 5.338 -0.539 1.00 0.00 N ATOM 23 CA ARG A 2 1.630 4.732 0.632 1.00 0.00 C ATOM 24 C ARG A 2 0.154 4.500 0.306 1.00 0.00 C ATOM 25 O ARG A 2 -0.440 3.533 0.739 1.00 0.00 O ATOM 26 CB ARG A 2 1.754 5.668 1.836 1.00 0.00 C ATOM 27 CG ARG A 2 3.220 5.732 2.275 1.00 0.00 C ATOM 28 CD ARG A 2 3.419 6.889 3.256 1.00 0.00 C ATOM 29 NE ARG A 2 3.447 8.176 2.505 1.00 0.00 N ATOM 30 CZ ARG A 2 3.342 9.307 3.147 1.00 0.00 C ATOM 31 NH1 ARG A 2 3.227 9.311 4.447 1.00 0.00 N ATOM 32 NH2 ARG A 2 3.358 10.435 2.491 1.00 0.00 N ATOM 0 H ARG A 2 2.923 6.137 -0.320 1.00 0.00 H new ATOM 0 HA ARG A 2 2.091 3.773 0.866 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.396 6.664 1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.132 5.310 2.656 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.510 4.792 2.744 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.864 5.866 1.406 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.613 6.901 3.990 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.350 6.757 3.807 1.00 0.00 H new ATOM 0 HE ARG A 2 3.548 8.173 1.490 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.219 8.430 4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.145 10.195 4.949 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.453 10.433 1.475 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.276 11.319 2.994 1.00 0.00 H new ATOM 46 N GLU A 3 -0.442 5.364 -0.467 1.00 0.00 N ATOM 47 CA GLU A 3 -1.878 5.169 -0.826 1.00 0.00 C ATOM 48 C GLU A 3 -1.962 4.120 -1.935 1.00 0.00 C ATOM 49 O GLU A 3 -2.985 3.493 -2.133 1.00 0.00 O ATOM 50 CB GLU A 3 -2.493 6.492 -1.294 1.00 0.00 C ATOM 51 CG GLU A 3 -4.019 6.361 -1.357 1.00 0.00 C ATOM 52 CD GLU A 3 -4.616 7.642 -1.939 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.850 8.527 -2.284 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.831 7.718 -2.032 1.00 0.00 O ATOM 0 H GLU A 3 -0.001 6.193 -0.865 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.436 4.829 0.046 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.216 7.295 -0.611 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.101 6.759 -2.275 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.296 5.505 -1.973 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.421 6.180 -0.360 1.00 0.00 H new ATOM 61 N ASN A 4 -0.883 3.890 -2.632 1.00 0.00 N ATOM 62 CA ASN A 4 -0.906 2.848 -3.692 1.00 0.00 C ATOM 63 C ASN A 4 -0.946 1.486 -3.002 1.00 0.00 C ATOM 64 O ASN A 4 -1.803 0.665 -3.267 1.00 0.00 O ATOM 65 CB ASN A 4 0.354 2.950 -4.554 1.00 0.00 C ATOM 66 CG ASN A 4 0.217 2.026 -5.763 1.00 0.00 C ATOM 67 OD1 ASN A 4 0.743 0.931 -5.769 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.476 2.423 -6.796 1.00 0.00 N ATOM 0 H ASN A 4 0.006 4.375 -2.513 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.776 2.981 -4.336 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.501 3.979 -4.883 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.232 2.674 -3.969 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.576 1.814 -7.608 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.918 3.342 -6.791 1.00 0.00 H new ATOM 75 N LEU A 5 -0.034 1.250 -2.097 1.00 0.00 N ATOM 76 CA LEU A 5 -0.038 -0.048 -1.371 1.00 0.00 C ATOM 77 C LEU A 5 -1.385 -0.196 -0.664 1.00 0.00 C ATOM 78 O LEU A 5 -1.975 -1.257 -0.636 1.00 0.00 O ATOM 79 CB LEU A 5 1.083 -0.067 -0.326 1.00 0.00 C ATOM 80 CG LEU A 5 2.441 0.187 -0.992 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.512 0.309 0.094 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.793 -0.978 -1.932 1.00 0.00 C ATOM 0 H LEU A 5 0.708 1.897 -1.832 1.00 0.00 H new ATOM 0 HA LEU A 5 0.120 -0.866 -2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.895 0.693 0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.096 -1.030 0.185 1.00 0.00 H new ATOM 0 HG LEU A 5 2.394 1.108 -1.573 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.482 0.490 -0.370 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.266 1.139 0.756 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.552 -0.615 0.671 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.759 -0.789 -2.400 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.842 -1.905 -1.360 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.027 -1.068 -2.703 1.00 0.00 H new ATOM 94 N LYS A 6 -1.869 0.874 -0.096 1.00 0.00 N ATOM 95 CA LYS A 6 -3.177 0.828 0.614 1.00 0.00 C ATOM 96 C LYS A 6 -4.258 0.308 -0.333 1.00 0.00 C ATOM 97 O LYS A 6 -5.156 -0.409 0.065 1.00 0.00 O ATOM 98 CB LYS A 6 -3.551 2.241 1.056 1.00 0.00 C ATOM 99 CG LYS A 6 -4.798 2.190 1.941 1.00 0.00 C ATOM 100 CD LYS A 6 -5.158 3.608 2.392 1.00 0.00 C ATOM 101 CE LYS A 6 -6.542 3.604 3.040 1.00 0.00 C ATOM 102 NZ LYS A 6 -6.511 2.772 4.277 1.00 0.00 N ATOM 0 H LYS A 6 -1.410 1.785 -0.094 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.098 0.168 1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.723 2.693 1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.737 2.868 0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.630 1.749 1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.616 1.555 2.808 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.415 3.975 3.100 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.147 4.286 1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.845 4.623 3.282 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.281 3.209 2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.382 2.930 4.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.442 1.767 4.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.687 3.038 4.854 1.00 0.00 H new ATOM 116 N ASP A 7 -4.179 0.667 -1.585 1.00 0.00 N ATOM 117 CA ASP A 7 -5.199 0.197 -2.562 1.00 0.00 C ATOM 118 C ASP A 7 -5.051 -1.309 -2.756 1.00 0.00 C ATOM 119 O ASP A 7 -6.026 -2.032 -2.828 1.00 0.00 O ATOM 120 CB ASP A 7 -5.002 0.913 -3.899 1.00 0.00 C ATOM 121 CG ASP A 7 -5.428 2.376 -3.764 1.00 0.00 C ATOM 122 OD1 ASP A 7 -6.581 2.609 -3.444 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.593 3.238 -3.983 1.00 0.00 O ATOM 0 H ASP A 7 -3.451 1.266 -1.973 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.197 0.420 -2.184 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.957 0.854 -4.204 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.589 0.423 -4.676 1.00 0.00 H new ATOM 128 N SER A 8 -3.846 -1.796 -2.824 1.00 0.00 N ATOM 129 CA SER A 8 -3.654 -3.261 -2.994 1.00 0.00 C ATOM 130 C SER A 8 -4.200 -3.980 -1.756 1.00 0.00 C ATOM 131 O SER A 8 -4.773 -5.047 -1.850 1.00 0.00 O ATOM 132 CB SER A 8 -2.162 -3.560 -3.174 1.00 0.00 C ATOM 133 OG SER A 8 -1.805 -3.339 -4.532 1.00 0.00 O ATOM 0 H SER A 8 -2.989 -1.246 -2.770 1.00 0.00 H new ATOM 0 HA SER A 8 -4.189 -3.612 -3.876 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.569 -2.921 -2.520 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.948 -4.591 -2.892 1.00 0.00 H new ATOM 0 HG SER A 8 -0.851 -3.527 -4.654 1.00 0.00 H new ATOM 139 N GLY A 9 -4.051 -3.394 -0.595 1.00 0.00 N ATOM 140 CA GLY A 9 -4.592 -4.041 0.639 1.00 0.00 C ATOM 141 C GLY A 9 -3.633 -5.115 1.158 1.00 0.00 C ATOM 142 O GLY A 9 -3.887 -5.745 2.165 1.00 0.00 O ATOM 0 H GLY A 9 -3.581 -2.501 -0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.751 -3.287 1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.563 -4.488 0.424 1.00 0.00 H new ATOM 146 N LEU A 10 -2.527 -5.323 0.498 1.00 0.00 N ATOM 147 CA LEU A 10 -1.555 -6.346 0.984 1.00 0.00 C ATOM 148 C LEU A 10 -0.587 -5.676 1.964 1.00 0.00 C ATOM 149 O LEU A 10 0.461 -6.203 2.282 1.00 0.00 O ATOM 150 CB LEU A 10 -0.773 -6.919 -0.201 1.00 0.00 C ATOM 151 CG LEU A 10 -1.749 -7.344 -1.304 1.00 0.00 C ATOM 152 CD1 LEU A 10 -0.958 -7.865 -2.507 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.679 -8.448 -0.781 1.00 0.00 C ATOM 0 H LEU A 10 -2.254 -4.832 -0.353 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.087 -7.157 1.482 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.077 -6.173 -0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.179 -7.774 0.122 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.350 -6.486 -1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.649 -8.168 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.305 -7.077 -2.882 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.356 -8.721 -2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.370 -8.745 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.085 -9.309 -0.475 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.243 -8.074 0.074 1.00 0.00 H new ATOM 165 N PHE A 11 -0.936 -4.505 2.437 1.00 0.00 N ATOM 166 CA PHE A 11 -0.056 -3.765 3.390 1.00 0.00 C ATOM 167 C PHE A 11 -0.919 -3.137 4.490 1.00 0.00 C ATOM 168 O PHE A 11 -0.912 -3.661 5.592 1.00 0.00 O ATOM 169 CB PHE A 11 0.680 -2.657 2.625 1.00 0.00 C ATOM 170 CG PHE A 11 1.850 -3.239 1.873 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.643 -3.862 0.638 1.00 0.00 C ATOM 172 CD2 PHE A 11 3.140 -3.157 2.410 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.727 -4.403 -0.063 1.00 0.00 C ATOM 174 CE2 PHE A 11 4.224 -3.698 1.710 1.00 0.00 C ATOM 175 CZ PHE A 11 4.018 -4.321 0.473 1.00 0.00 C ATOM 176 OXT PHE A 11 -1.570 -2.144 4.208 1.00 0.00 O ATOM 0 H PHE A 11 -1.804 -4.026 2.199 1.00 0.00 H new ATOM 0 HA PHE A 11 0.665 -4.447 3.839 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.003 -2.168 1.930 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.028 -1.893 3.320 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.647 -3.926 0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.299 -2.676 3.364 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.568 -4.884 -1.017 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.220 -3.635 2.124 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.855 -4.738 -0.068 1.00 0.00 H new TER 186 PHE A 11