USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 19 LYS NZ :NH3+ -166:sc= 0.39 (180deg=0.124!) USER MOD Single : A 21 CYS SG : rot -34:sc= -2.66! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.209 2.926 5.276 1.00 0.00 N ATOM 92 CA ILE A 8 11.121 4.043 5.505 1.00 0.00 C ATOM 93 C ILE A 8 12.556 3.546 5.670 1.00 0.00 C ATOM 94 O ILE A 8 13.492 4.134 5.126 1.00 0.00 O ATOM 95 CB ILE A 8 10.700 4.823 6.754 1.00 0.00 C ATOM 96 CG1 ILE A 8 10.966 3.985 8.009 1.00 0.00 C ATOM 97 CG2 ILE A 8 9.206 5.145 6.670 1.00 0.00 C ATOM 98 CD1 ILE A 8 10.634 4.813 9.251 1.00 0.00 C ATOM 0 HA ILE A 8 11.076 4.701 4.637 1.00 0.00 H new ATOM 0 HB ILE A 8 11.276 5.747 6.810 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.361 3.079 7.990 1.00 0.00 H new ATOM 0 HG13 ILE A 8 12.009 3.671 8.036 1.00 0.00 H new ATOM 0 HG21 ILE A 8 8.903 5.700 7.558 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.013 5.747 5.782 1.00 0.00 H new ATOM 0 HG23 ILE A 8 8.637 4.217 6.610 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.822 4.219 10.145 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.258 5.706 9.270 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.584 5.105 9.224 1.00 0.00 H new ATOM 110 N GLY A 9 12.725 2.468 6.430 1.00 0.00 N ATOM 111 CA GLY A 9 14.052 1.911 6.667 1.00 0.00 C ATOM 112 C GLY A 9 14.326 0.716 5.758 1.00 0.00 C ATOM 113 O GLY A 9 15.439 0.546 5.259 1.00 0.00 O ATOM 0 H GLY A 9 11.965 1.966 6.889 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.806 2.679 6.497 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.138 1.604 7.709 1.00 0.00 H new ATOM 117 N LEU A 10 13.308 -0.112 5.552 1.00 0.00 N ATOM 118 CA LEU A 10 13.449 -1.288 4.710 1.00 0.00 C ATOM 119 C LEU A 10 13.803 -0.892 3.283 1.00 0.00 C ATOM 120 O LEU A 10 14.649 -1.519 2.645 1.00 0.00 O ATOM 121 CB LEU A 10 12.136 -2.067 4.712 1.00 0.00 C ATOM 122 CG LEU A 10 12.238 -3.259 3.764 1.00 0.00 C ATOM 123 CD1 LEU A 10 12.132 -2.776 2.314 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.579 -3.970 3.971 1.00 0.00 C ATOM 0 H LEU A 10 12.380 0.011 5.956 1.00 0.00 H new ATOM 0 HA LEU A 10 14.253 -1.908 5.106 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.909 -2.412 5.721 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.317 -1.417 4.406 1.00 0.00 H new ATOM 0 HG LEU A 10 11.425 -3.954 3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.205 -3.629 1.640 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.174 -2.278 2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.941 -2.077 2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.648 -4.820 3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.394 -3.276 3.767 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.650 -4.320 5.001 1.00 0.00 H new ATOM 136 N GLY A 11 13.139 0.141 2.785 1.00 0.00 N ATOM 137 CA GLY A 11 13.380 0.606 1.426 1.00 0.00 C ATOM 138 C GLY A 11 14.820 1.053 1.239 1.00 0.00 C ATOM 139 O GLY A 11 15.438 0.769 0.215 1.00 0.00 O ATOM 0 H GLY A 11 12.434 0.670 3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.151 -0.193 0.721 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.708 1.434 1.199 1.00 0.00 H new ATOM 143 N VAL A 12 15.353 1.754 2.229 1.00 0.00 N ATOM 144 CA VAL A 12 16.723 2.228 2.140 1.00 0.00 C ATOM 145 C VAL A 12 17.679 1.043 2.063 1.00 0.00 C ATOM 146 O VAL A 12 18.648 1.063 1.311 1.00 0.00 O ATOM 147 CB VAL A 12 17.057 3.108 3.350 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.731 2.272 4.443 1.00 0.00 C ATOM 149 CG2 VAL A 12 17.994 4.232 2.907 1.00 0.00 C ATOM 0 H VAL A 12 14.866 2.003 3.090 1.00 0.00 H new ATOM 0 HA VAL A 12 16.834 2.827 1.236 1.00 0.00 H new ATOM 0 HB VAL A 12 16.137 3.532 3.753 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.963 2.909 5.297 1.00 0.00 H new ATOM 0 HG12 VAL A 12 17.058 1.474 4.758 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.652 1.838 4.053 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.236 4.862 3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.910 3.803 2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.504 4.833 2.141 1.00 0.00 H new ATOM 159 N GLY A 13 17.392 0.007 2.840 1.00 0.00 N ATOM 160 CA GLY A 13 18.233 -1.181 2.841 1.00 0.00 C ATOM 161 C GLY A 13 18.203 -1.866 1.477 1.00 0.00 C ATOM 162 O GLY A 13 19.225 -2.331 0.980 1.00 0.00 O ATOM 0 H GLY A 13 16.592 -0.035 3.471 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.257 -0.907 3.093 1.00 0.00 H new ATOM 0 HA3 GLY A 13 17.890 -1.874 3.609 1.00 0.00 H new ATOM 166 N ALA A 14 17.024 -1.923 0.872 1.00 0.00 N ATOM 167 CA ALA A 14 16.883 -2.549 -0.436 1.00 0.00 C ATOM 168 C ALA A 14 17.565 -1.707 -1.504 1.00 0.00 C ATOM 169 O ALA A 14 18.205 -2.229 -2.417 1.00 0.00 O ATOM 170 CB ALA A 14 15.404 -2.703 -0.779 1.00 0.00 C ATOM 0 H ALA A 14 16.159 -1.547 1.261 1.00 0.00 H new ATOM 0 HA ALA A 14 17.355 -3.531 -0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.304 -3.172 -1.758 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.919 -3.326 -0.027 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.930 -1.721 -0.797 1.00 0.00 H new ATOM 176 N LEU A 15 17.406 -0.396 -1.384 1.00 0.00 N ATOM 177 CA LEU A 15 17.986 0.533 -2.340 1.00 0.00 C ATOM 178 C LEU A 15 19.425 0.862 -1.977 1.00 0.00 C ATOM 179 O LEU A 15 20.350 0.607 -2.748 1.00 0.00 O ATOM 180 CB LEU A 15 17.173 1.823 -2.338 1.00 0.00 C ATOM 181 CG LEU A 15 15.685 1.488 -2.317 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.928 2.593 -1.586 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.163 1.373 -3.752 1.00 0.00 C ATOM 0 H LEU A 15 16.879 0.047 -0.632 1.00 0.00 H new ATOM 0 HA LEU A 15 17.970 0.068 -3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.433 2.427 -1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.410 2.416 -3.221 1.00 0.00 H new ATOM 0 HG LEU A 15 15.534 0.539 -1.802 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.864 2.356 -1.570 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.298 2.673 -0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.080 3.541 -2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.100 1.134 -3.734 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.313 2.320 -4.271 1.00 0.00 H new ATOM 0 HD23 LEU A 15 15.704 0.584 -4.274 1.00 0.00 H new ATOM 195 N PHE A 16 19.597 1.446 -0.798 1.00 0.00 N ATOM 196 CA PHE A 16 20.918 1.833 -0.329 1.00 0.00 C ATOM 197 C PHE A 16 21.722 0.622 0.119 1.00 0.00 C ATOM 198 O PHE A 16 22.941 0.590 -0.032 1.00 0.00 O ATOM 199 CB PHE A 16 20.774 2.803 0.840 1.00 0.00 C ATOM 200 CG PHE A 16 22.141 3.128 1.385 1.00 0.00 C ATOM 201 CD1 PHE A 16 22.905 4.145 0.804 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.646 2.404 2.471 1.00 0.00 C ATOM 203 CE1 PHE A 16 24.177 4.440 1.310 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.917 2.698 2.977 1.00 0.00 C ATOM 205 CZ PHE A 16 24.684 3.717 2.396 1.00 0.00 C ATOM 0 H PHE A 16 18.838 1.661 -0.151 1.00 0.00 H new ATOM 0 HA PHE A 16 21.448 2.310 -1.154 1.00 0.00 H new ATOM 0 HB2 PHE A 16 20.274 3.714 0.512 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.154 2.362 1.620 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.514 4.703 -0.034 1.00 0.00 H new ATOM 0 HD2 PHE A 16 22.055 1.619 2.918 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.767 5.226 0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 16 24.307 2.140 3.815 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.665 3.944 2.786 1.00 0.00 H new ATOM 224 N ALA A 18 21.441 -2.180 -1.229 1.00 0.00 N ATOM 225 CA ALA A 18 21.680 -2.952 -2.449 1.00 0.00 C ATOM 226 C ALA A 18 23.087 -2.748 -3.017 1.00 0.00 C ATOM 227 O ALA A 18 23.730 -3.711 -3.437 1.00 0.00 O ATOM 228 CB ALA A 18 20.650 -2.557 -3.509 1.00 0.00 C ATOM 0 HA ALA A 18 21.585 -4.005 -2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.826 -3.131 -4.419 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.647 -2.765 -3.137 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.742 -1.493 -3.727 1.00 0.00 H new ATOM 234 N LYS A 19 23.576 -1.510 -3.028 1.00 0.00 N ATOM 235 CA LYS A 19 24.916 -1.248 -3.546 1.00 0.00 C ATOM 236 C LYS A 19 25.875 -1.046 -2.391 1.00 0.00 C ATOM 237 O LYS A 19 27.038 -1.442 -2.443 1.00 0.00 O ATOM 238 CB LYS A 19 24.921 -0.012 -4.453 1.00 0.00 C ATOM 239 CG LYS A 19 24.045 1.089 -3.851 1.00 0.00 C ATOM 240 CD LYS A 19 22.662 1.050 -4.504 1.00 0.00 C ATOM 241 CE LYS A 19 21.828 2.228 -4.006 1.00 0.00 C ATOM 242 NZ LYS A 19 20.505 2.225 -4.693 1.00 0.00 N1+ ATOM 0 H LYS A 19 23.076 -0.687 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 19 25.233 -2.106 -4.139 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.941 0.352 -4.578 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.554 -0.278 -5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.955 0.949 -2.774 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.507 2.064 -4.009 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.759 1.093 -5.589 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.162 0.111 -4.266 1.00 0.00 H new ATOM 0 HE2 LYS A 19 21.690 2.159 -2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 19 22.349 3.165 -4.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.033 3.139 -4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 20.643 2.071 -5.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.914 1.462 -4.305 1.00 0.00 H new ATOM 256 N PHE A 20 25.352 -0.436 -1.342 1.00 0.00 N ATOM 257 CA PHE A 20 26.121 -0.178 -0.146 1.00 0.00 C ATOM 258 C PHE A 20 25.814 -1.250 0.882 1.00 0.00 C ATOM 259 O PHE A 20 24.986 -2.126 0.645 1.00 0.00 O ATOM 260 CB PHE A 20 25.783 1.201 0.423 1.00 0.00 C ATOM 261 CG PHE A 20 26.127 2.261 -0.595 1.00 0.00 C ATOM 262 CD1 PHE A 20 25.151 2.713 -1.491 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.420 2.793 -0.640 1.00 0.00 C ATOM 264 CE1 PHE A 20 25.470 3.699 -2.433 1.00 0.00 C ATOM 265 CE2 PHE A 20 27.739 3.777 -1.582 1.00 0.00 C ATOM 266 CZ PHE A 20 26.764 4.230 -2.478 1.00 0.00 C ATOM 0 H PHE A 20 24.387 -0.109 -1.299 1.00 0.00 H new ATOM 0 HA PHE A 20 27.183 -0.196 -0.393 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.724 1.253 0.675 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.339 1.372 1.345 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.153 2.302 -1.456 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.172 2.444 0.052 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.718 4.049 -3.124 1.00 0.00 H new ATOM 0 HE2 PHE A 20 28.738 4.187 -1.618 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.010 4.990 -3.205 1.00 0.00 H new ATOM 276 N CYS A 21 26.493 -1.182 2.010 1.00 0.00 N ATOM 277 CA CYS A 21 26.287 -2.155 3.076 1.00 0.00 C ATOM 278 C CYS A 21 26.408 -3.578 2.538 1.00 0.00 C ATOM 279 O CYS A 21 27.346 -3.832 1.800 1.00 0.00 O ATOM 280 CB CYS A 21 24.901 -1.949 3.704 1.00 0.00 C ATOM 281 SG CYS A 21 23.636 -2.736 2.671 1.00 0.00 S ATOM 282 OXT CYS A 21 25.564 -4.392 2.874 1.00 0.00 O ATOM 0 H CYS A 21 27.191 -0.467 2.216 1.00 0.00 H new ATOM 0 HA CYS A 21 27.055 -2.008 3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.880 -2.373 4.708 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.691 -0.884 3.804 1.00 0.00 H new ATOM 0 HG CYS A 21 23.974 -2.637 1.420 1.00 0.00 H new