USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 Set 1.1: A 17 LYS NZ :NH3+ -131:sc= 1.15 (180deg=-0.589) USER MOD Set 1.2: A 19 GLN : amide:sc= 1.02 K(o=2.2,f=-4.6) USER MOD Set 2.1: A 12 ASN : amide:sc= 0.881 X(o=1.8,f=1.6) USER MOD Set 2.2: A 15 THR OG1 : rot 180:sc= 0.919 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 21.382 -4.930 -4.325 1.00 0.00 N ATOM 110 CA ILE A 8 22.571 -5.506 -3.611 1.00 0.00 C ATOM 111 C ILE A 8 23.707 -4.553 -3.257 1.00 0.00 C ATOM 112 O ILE A 8 24.168 -3.797 -4.084 1.00 0.00 O ATOM 113 CB ILE A 8 23.138 -6.652 -4.487 1.00 0.00 C ATOM 114 CG1 ILE A 8 22.191 -7.860 -4.332 1.00 0.00 C ATOM 115 CG2 ILE A 8 24.567 -7.032 -4.165 1.00 0.00 C ATOM 116 CD1 ILE A 8 22.529 -8.747 -3.156 1.00 0.00 C ATOM 0 HA ILE A 8 22.189 -5.829 -2.643 1.00 0.00 H new ATOM 0 HB ILE A 8 23.180 -6.306 -5.520 1.00 0.00 H new ATOM 0 HG12 ILE A 8 21.169 -7.498 -4.221 1.00 0.00 H new ATOM 0 HG13 ILE A 8 22.221 -8.454 -5.245 1.00 0.00 H new ATOM 0 HG21 ILE A 8 24.886 -7.840 -4.823 1.00 0.00 H new ATOM 0 HG22 ILE A 8 25.215 -6.168 -4.312 1.00 0.00 H new ATOM 0 HG23 ILE A 8 24.631 -7.362 -3.128 1.00 0.00 H new ATOM 0 HD11 ILE A 8 21.822 -9.575 -3.110 1.00 0.00 H new ATOM 0 HD12 ILE A 8 23.539 -9.139 -3.274 1.00 0.00 H new ATOM 0 HD13 ILE A 8 22.470 -8.168 -2.235 1.00 0.00 H new ATOM 128 N ILE A 9 24.151 -4.558 -2.036 1.00 0.00 N ATOM 129 CA ILE A 9 25.269 -3.663 -1.704 1.00 0.00 C ATOM 130 C ILE A 9 26.362 -4.678 -1.964 1.00 0.00 C ATOM 131 O ILE A 9 26.280 -5.857 -1.665 1.00 0.00 O ATOM 132 CB ILE A 9 25.110 -3.249 -0.270 1.00 0.00 C ATOM 133 CG1 ILE A 9 24.619 -1.801 -0.293 1.00 0.00 C ATOM 134 CG2 ILE A 9 26.343 -3.434 0.579 1.00 0.00 C ATOM 135 CD1 ILE A 9 25.763 -0.820 -0.451 1.00 0.00 C ATOM 0 H ILE A 9 23.793 -5.132 -1.273 1.00 0.00 H new ATOM 0 HA ILE A 9 25.405 -2.718 -2.229 1.00 0.00 H new ATOM 0 HB ILE A 9 24.389 -3.905 0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 9 23.912 -1.670 -1.113 1.00 0.00 H new ATOM 0 HG13 ILE A 9 24.080 -1.585 0.630 1.00 0.00 H new ATOM 0 HG21 ILE A 9 26.135 -3.109 1.598 1.00 0.00 H new ATOM 0 HG22 ILE A 9 26.626 -4.486 0.584 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.160 -2.840 0.168 1.00 0.00 H new ATOM 0 HD11 ILE A 9 25.371 0.197 -0.463 1.00 0.00 H new ATOM 0 HD12 ILE A 9 26.456 -0.932 0.383 1.00 0.00 H new ATOM 0 HD13 ILE A 9 26.286 -1.018 -1.387 1.00 0.00 H new ATOM 147 N TYR A 10 27.367 -4.117 -2.522 1.00 0.00 N ATOM 148 CA TYR A 10 28.572 -4.871 -2.918 1.00 0.00 C ATOM 149 C TYR A 10 29.797 -4.370 -2.175 1.00 0.00 C ATOM 150 O TYR A 10 30.507 -3.507 -2.662 1.00 0.00 O ATOM 151 CB TYR A 10 28.678 -4.691 -4.434 1.00 0.00 C ATOM 152 CG TYR A 10 29.530 -5.816 -4.983 1.00 0.00 C ATOM 153 CD1 TYR A 10 30.899 -5.823 -4.803 1.00 0.00 C ATOM 154 CD2 TYR A 10 28.915 -6.848 -5.660 1.00 0.00 C ATOM 155 CE1 TYR A 10 31.644 -6.859 -5.297 1.00 0.00 C ATOM 156 CE2 TYR A 10 29.664 -7.878 -6.152 1.00 0.00 C ATOM 157 CZ TYR A 10 31.019 -7.878 -5.969 1.00 0.00 C ATOM 158 OH TYR A 10 31.765 -8.920 -6.477 1.00 0.00 O ATOM 0 H TYR A 10 27.412 -3.120 -2.733 1.00 0.00 H new ATOM 0 HA TYR A 10 28.506 -5.928 -2.661 1.00 0.00 H new ATOM 0 HB2 TYR A 10 27.688 -4.707 -4.889 1.00 0.00 H new ATOM 0 HB3 TYR A 10 29.123 -3.725 -4.672 1.00 0.00 H new ATOM 0 HD1 TYR A 10 31.380 -5.014 -4.274 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.844 -6.841 -5.801 1.00 0.00 H new ATOM 0 HE1 TYR A 10 32.715 -6.874 -5.159 1.00 0.00 H new ATOM 0 HE2 TYR A 10 29.188 -8.689 -6.683 1.00 0.00 H new ATOM 0 HH TYR A 10 31.172 -9.560 -6.924 1.00 0.00 H new ATOM 168 N CYS A 11 30.041 -4.901 -1.011 1.00 0.00 N ATOM 169 CA CYS A 11 31.220 -4.432 -0.268 1.00 0.00 C ATOM 170 C CYS A 11 32.455 -5.290 -0.439 1.00 0.00 C ATOM 171 O CYS A 11 32.413 -6.503 -0.493 1.00 0.00 O ATOM 172 CB CYS A 11 30.837 -4.355 1.178 1.00 0.00 C ATOM 173 SG CYS A 11 29.468 -3.247 1.590 1.00 0.00 S ATOM 0 H CYS A 11 29.483 -5.624 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 11 31.501 -3.460 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 11 30.578 -5.358 1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 11 31.713 -4.042 1.747 1.00 0.00 H new ATOM 178 N ASN A 12 33.540 -4.580 -0.514 1.00 0.00 N ATOM 179 CA ASN A 12 34.878 -5.168 -0.673 1.00 0.00 C ATOM 180 C ASN A 12 35.437 -4.813 0.687 1.00 0.00 C ATOM 181 O ASN A 12 36.338 -4.002 0.819 1.00 0.00 O ATOM 182 CB ASN A 12 35.633 -4.462 -1.787 1.00 0.00 C ATOM 183 CG ASN A 12 36.782 -5.341 -2.233 1.00 0.00 C ATOM 184 OD1 ASN A 12 36.592 -6.452 -2.679 1.00 0.00 O ATOM 185 ND2 ASN A 12 38.012 -4.946 -2.152 1.00 0.00 N ATOM 0 H ASN A 12 33.544 -3.561 -0.468 1.00 0.00 H new ATOM 0 HA ASN A 12 34.920 -6.225 -0.937 1.00 0.00 H new ATOM 0 HB2 ASN A 12 34.966 -4.259 -2.625 1.00 0.00 H new ATOM 0 HB3 ASN A 12 36.008 -3.500 -1.438 1.00 0.00 H new ATOM 0 HD21 ASN A 12 38.766 -5.561 -2.456 1.00 0.00 H new ATOM 0 HD22 ASN A 12 38.227 -4.019 -1.784 1.00 0.00 H new ATOM 192 N ARG A 13 34.838 -5.429 1.680 1.00 0.00 N ATOM 193 CA ARG A 13 35.288 -5.180 3.079 1.00 0.00 C ATOM 194 C ARG A 13 36.797 -5.380 3.115 1.00 0.00 C ATOM 195 O ARG A 13 37.498 -4.752 3.879 1.00 0.00 O ATOM 196 CB ARG A 13 34.564 -6.152 4.030 1.00 0.00 C ATOM 197 CG ARG A 13 33.087 -5.675 4.254 1.00 0.00 C ATOM 198 CD ARG A 13 33.099 -4.260 4.911 1.00 0.00 C ATOM 199 NE ARG A 13 31.733 -3.901 5.399 1.00 0.00 N ATOM 200 CZ ARG A 13 31.578 -3.611 6.658 1.00 0.00 C ATOM 201 NH1 ARG A 13 32.068 -2.478 7.067 1.00 0.00 N ATOM 202 NH2 ARG A 13 30.958 -4.461 7.419 1.00 0.00 N ATOM 0 H ARG A 13 34.065 -6.087 1.580 1.00 0.00 H new ATOM 0 HA ARG A 13 35.049 -4.167 3.403 1.00 0.00 H new ATOM 0 HB2 ARG A 13 34.571 -7.158 3.611 1.00 0.00 H new ATOM 0 HB3 ARG A 13 35.089 -6.200 4.984 1.00 0.00 H new ATOM 0 HG2 ARG A 13 32.554 -5.643 3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.557 -6.381 4.893 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.805 -4.244 5.741 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.440 -3.519 4.188 1.00 0.00 H new ATOM 0 HE ARG A 13 30.939 -3.884 4.759 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.548 -1.863 6.410 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.973 -2.204 8.045 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.605 -5.334 7.027 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.824 -4.256 8.409 1.00 0.00 H new ATOM 216 N ARG A 14 37.211 -6.273 2.253 1.00 0.00 N ATOM 217 CA ARG A 14 38.647 -6.635 2.086 1.00 0.00 C ATOM 218 C ARG A 14 39.467 -5.340 2.119 1.00 0.00 C ATOM 219 O ARG A 14 40.432 -5.233 2.845 1.00 0.00 O ATOM 220 CB ARG A 14 38.805 -7.357 0.737 1.00 0.00 C ATOM 221 CG ARG A 14 38.022 -8.688 0.801 1.00 0.00 C ATOM 222 CD ARG A 14 37.892 -9.291 -0.602 1.00 0.00 C ATOM 223 NE ARG A 14 39.261 -9.538 -1.159 1.00 0.00 N ATOM 224 CZ ARG A 14 39.622 -10.744 -1.483 1.00 0.00 C ATOM 225 NH1 ARG A 14 39.367 -11.152 -2.690 1.00 0.00 N ATOM 226 NH2 ARG A 14 40.215 -11.468 -0.581 1.00 0.00 N ATOM 0 H ARG A 14 36.583 -6.786 1.634 1.00 0.00 H new ATOM 0 HA ARG A 14 38.995 -7.295 2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 14 38.427 -6.733 -0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 14 39.858 -7.546 0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 14 38.534 -9.389 1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 14 37.032 -8.517 1.225 1.00 0.00 H new ATOM 0 HD2 ARG A 14 37.330 -10.224 -0.560 1.00 0.00 H new ATOM 0 HD3 ARG A 14 37.338 -8.614 -1.252 1.00 0.00 H new ATOM 0 HE ARG A 14 39.909 -8.760 -1.284 1.00 0.00 H new ATOM 0 HH11 ARG A 14 38.897 -10.532 -3.350 1.00 0.00 H new ATOM 0 HH12 ARG A 14 39.636 -12.093 -2.978 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.385 -11.086 0.349 1.00 0.00 H new ATOM 0 HH22 ARG A 14 40.511 -12.418 -0.803 1.00 0.00 H new ATOM 240 N THR A 15 39.063 -4.386 1.324 1.00 0.00 N ATOM 241 CA THR A 15 39.790 -3.089 1.284 1.00 0.00 C ATOM 242 C THR A 15 38.762 -2.003 1.639 1.00 0.00 C ATOM 243 O THR A 15 38.774 -0.933 1.059 1.00 0.00 O ATOM 244 CB THR A 15 40.349 -2.909 -0.138 1.00 0.00 C ATOM 245 OG1 THR A 15 39.193 -2.724 -0.952 1.00 0.00 O ATOM 246 CG2 THR A 15 40.915 -4.210 -0.656 1.00 0.00 C ATOM 0 H THR A 15 38.259 -4.451 0.700 1.00 0.00 H new ATOM 0 HA THR A 15 40.624 -3.038 1.984 1.00 0.00 H new ATOM 0 HB THR A 15 41.096 -2.116 -0.148 1.00 0.00 H new ATOM 0 HG1 THR A 15 39.466 -2.599 -1.885 1.00 0.00 H new ATOM 0 HG21 THR A 15 41.305 -4.062 -1.663 1.00 0.00 H new ATOM 0 HG22 THR A 15 41.719 -4.543 -0.000 1.00 0.00 H new ATOM 0 HG23 THR A 15 40.129 -4.965 -0.679 1.00 0.00 H new ATOM 254 N GLY A 16 37.920 -2.356 2.577 1.00 0.00 N ATOM 255 CA GLY A 16 36.821 -1.487 3.109 1.00 0.00 C ATOM 256 C GLY A 16 36.303 -0.498 2.093 1.00 0.00 C ATOM 257 O GLY A 16 36.242 0.689 2.349 1.00 0.00 O ATOM 0 H GLY A 16 37.954 -3.272 3.024 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.998 -2.118 3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.185 -0.945 3.982 1.00 0.00 H new ATOM 261 N LYS A 17 35.944 -1.040 0.961 1.00 0.00 N ATOM 262 CA LYS A 17 35.413 -0.224 -0.150 1.00 0.00 C ATOM 263 C LYS A 17 34.177 -0.939 -0.637 1.00 0.00 C ATOM 264 O LYS A 17 34.258 -2.067 -1.080 1.00 0.00 O ATOM 265 CB LYS A 17 36.466 -0.160 -1.226 1.00 0.00 C ATOM 266 CG LYS A 17 35.961 0.569 -2.476 1.00 0.00 C ATOM 267 CD LYS A 17 37.131 0.698 -3.491 1.00 0.00 C ATOM 268 CE LYS A 17 36.609 1.334 -4.796 1.00 0.00 C ATOM 269 NZ LYS A 17 35.588 0.438 -5.431 1.00 0.00 N ATOM 0 H LYS A 17 36.001 -2.039 0.763 1.00 0.00 H new ATOM 0 HA LYS A 17 35.165 0.796 0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 17 37.349 0.350 -0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 17 36.773 -1.171 -1.494 1.00 0.00 H new ATOM 0 HG2 LYS A 17 35.133 0.020 -2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 17 35.583 1.556 -2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 17 37.928 1.310 -3.068 1.00 0.00 H new ATOM 0 HD3 LYS A 17 37.558 -0.283 -3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 17 36.168 2.308 -4.584 1.00 0.00 H new ATOM 0 HE3 LYS A 17 37.437 1.501 -5.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 35.815 0.312 -6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 35.595 -0.487 -4.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 34.645 0.867 -5.340 1.00 0.00 H new ATOM 283 N CYS A 18 33.065 -0.287 -0.546 1.00 0.00 N ATOM 284 CA CYS A 18 31.801 -0.909 -1.008 1.00 0.00 C ATOM 285 C CYS A 18 31.227 -0.082 -2.118 1.00 0.00 C ATOM 286 O CYS A 18 31.527 1.083 -2.293 1.00 0.00 O ATOM 287 CB CYS A 18 30.805 -0.980 0.144 1.00 0.00 C ATOM 288 SG CYS A 18 29.339 -2.023 -0.014 1.00 0.00 S ATOM 0 H CYS A 18 32.972 0.656 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 18 32.002 -1.919 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 18 31.350 -1.313 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 18 30.464 0.036 0.344 1.00 0.00 H new ATOM 293 N GLN A 19 30.395 -0.767 -2.830 1.00 0.00 N ATOM 294 CA GLN A 19 29.680 -0.190 -4.007 1.00 0.00 C ATOM 295 C GLN A 19 28.282 -0.805 -4.070 1.00 0.00 C ATOM 296 O GLN A 19 27.881 -1.524 -3.174 1.00 0.00 O ATOM 297 CB GLN A 19 30.472 -0.510 -5.308 1.00 0.00 C ATOM 298 CG GLN A 19 30.781 0.794 -6.107 1.00 0.00 C ATOM 299 CD GLN A 19 31.802 1.679 -5.367 1.00 0.00 C ATOM 300 OE1 GLN A 19 32.988 1.403 -5.369 1.00 0.00 O ATOM 301 NE2 GLN A 19 31.401 2.740 -4.722 1.00 0.00 N ATOM 0 H GLN A 19 30.166 -1.743 -2.644 1.00 0.00 H new ATOM 0 HA GLN A 19 29.600 0.893 -3.910 1.00 0.00 H new ATOM 0 HB2 GLN A 19 31.404 -1.016 -5.056 1.00 0.00 H new ATOM 0 HB3 GLN A 19 29.896 -1.195 -5.930 1.00 0.00 H new ATOM 0 HG2 GLN A 19 31.168 0.535 -7.092 1.00 0.00 H new ATOM 0 HG3 GLN A 19 29.859 1.353 -6.264 1.00 0.00 H new ATOM 0 HE21 GLN A 19 30.411 2.986 -4.710 1.00 0.00 H new ATOM 0 HE22 GLN A 19 32.077 3.324 -4.230 1.00 0.00 H new