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 12 ASN : amide:sc= 0.971 K(o=1.3,f=-3.3!) USER MOD Set 1.2: A 15 THR OG1 : rot 59:sc= 0.289 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -141:sc= 0.422 (180deg=-1.09) USER MOD Single : A 19 GLN : amide:sc= -5.61! K(o=-5.6!,f=-3.2) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 3.931 -17.982 -4.586 1.00 0.00 N ATOM 110 CA ILE A 8 4.981 -18.758 -5.281 1.00 0.00 C ATOM 111 C ILE A 8 4.710 -20.219 -5.074 1.00 0.00 C ATOM 112 O ILE A 8 5.035 -20.782 -4.047 1.00 0.00 O ATOM 113 CB ILE A 8 6.352 -18.366 -4.718 1.00 0.00 C ATOM 114 CG1 ILE A 8 6.606 -16.948 -5.257 1.00 0.00 C ATOM 115 CG2 ILE A 8 7.460 -19.320 -5.113 1.00 0.00 C ATOM 116 CD1 ILE A 8 7.099 -16.919 -6.686 1.00 0.00 C ATOM 0 HA ILE A 8 4.977 -18.546 -6.350 1.00 0.00 H new ATOM 0 HB ILE A 8 6.349 -18.406 -3.629 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.683 -16.372 -5.189 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.338 -16.453 -4.619 1.00 0.00 H new ATOM 0 HG21 ILE A 8 8.402 -18.983 -4.681 1.00 0.00 H new ATOM 0 HG22 ILE A 8 7.229 -20.319 -4.744 1.00 0.00 H new ATOM 0 HG23 ILE A 8 7.548 -19.346 -6.199 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.256 -15.886 -6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.039 -17.466 -6.758 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.358 -17.384 -7.336 1.00 0.00 H new ATOM 128 N ILE A 9 4.086 -20.831 -6.036 1.00 0.00 N ATOM 129 CA ILE A 9 3.838 -22.273 -5.843 1.00 0.00 C ATOM 130 C ILE A 9 5.236 -22.819 -6.059 1.00 0.00 C ATOM 131 O ILE A 9 5.983 -22.444 -6.945 1.00 0.00 O ATOM 132 CB ILE A 9 2.825 -22.724 -6.886 1.00 0.00 C ATOM 133 CG1 ILE A 9 1.432 -22.754 -6.232 1.00 0.00 C ATOM 134 CG2 ILE A 9 3.155 -24.045 -7.531 1.00 0.00 C ATOM 135 CD1 ILE A 9 1.229 -24.021 -5.432 1.00 0.00 C ATOM 0 H ILE A 9 3.752 -20.417 -6.906 1.00 0.00 H new ATOM 0 HA ILE A 9 3.416 -22.592 -4.890 1.00 0.00 H new ATOM 0 HB ILE A 9 2.850 -22.004 -7.704 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.314 -21.887 -5.581 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.664 -22.681 -7.002 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.386 -24.296 -8.261 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.121 -23.974 -8.031 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.197 -24.822 -6.768 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.236 -24.012 -4.983 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.322 -24.885 -6.090 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.982 -24.080 -4.646 1.00 0.00 H new ATOM 147 N TYR A 10 5.487 -23.720 -5.186 1.00 0.00 N ATOM 148 CA TYR A 10 6.772 -24.419 -5.124 1.00 0.00 C ATOM 149 C TYR A 10 6.479 -25.894 -5.245 1.00 0.00 C ATOM 150 O TYR A 10 6.136 -26.562 -4.283 1.00 0.00 O ATOM 151 CB TYR A 10 7.410 -24.038 -3.781 1.00 0.00 C ATOM 152 CG TYR A 10 8.908 -24.163 -3.958 1.00 0.00 C ATOM 153 CD1 TYR A 10 9.545 -23.328 -4.855 1.00 0.00 C ATOM 154 CD2 TYR A 10 9.632 -25.094 -3.254 1.00 0.00 C ATOM 155 CE1 TYR A 10 10.893 -23.425 -5.054 1.00 0.00 C ATOM 156 CE2 TYR A 10 10.984 -25.188 -3.453 1.00 0.00 C ATOM 157 CZ TYR A 10 11.608 -24.355 -4.351 1.00 0.00 C ATOM 158 OH TYR A 10 12.967 -24.476 -4.543 1.00 0.00 O ATOM 0 H TYR A 10 4.819 -24.017 -4.475 1.00 0.00 H new ATOM 0 HA TYR A 10 7.467 -24.152 -5.921 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.138 -23.021 -3.498 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.058 -24.695 -2.986 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.973 -22.593 -5.403 1.00 0.00 H new ATOM 0 HD2 TYR A 10 9.139 -25.747 -2.549 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.389 -22.774 -5.759 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.561 -25.918 -2.904 1.00 0.00 H new ATOM 0 HH TYR A 10 13.318 -25.184 -3.963 1.00 0.00 H new ATOM 168 N CYS A 11 6.612 -26.371 -6.449 1.00 0.00 N ATOM 169 CA CYS A 11 6.353 -27.787 -6.683 1.00 0.00 C ATOM 170 C CYS A 11 7.652 -28.519 -6.886 1.00 0.00 C ATOM 171 O CYS A 11 8.501 -28.140 -7.673 1.00 0.00 O ATOM 172 CB CYS A 11 5.505 -27.917 -7.895 1.00 0.00 C ATOM 173 SG CYS A 11 3.929 -27.031 -7.939 1.00 0.00 S ATOM 0 H CYS A 11 6.889 -25.831 -7.269 1.00 0.00 H new ATOM 0 HA CYS A 11 5.842 -28.219 -5.823 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.095 -27.588 -8.750 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.295 -28.976 -8.041 1.00 0.00 H new ATOM 178 N ASN A 12 7.747 -29.583 -6.154 1.00 0.00 N ATOM 179 CA ASN A 12 8.934 -30.446 -6.203 1.00 0.00 C ATOM 180 C ASN A 12 8.484 -31.610 -7.043 1.00 0.00 C ATOM 181 O ASN A 12 8.534 -32.744 -6.608 1.00 0.00 O ATOM 182 CB ASN A 12 9.320 -30.930 -4.818 1.00 0.00 C ATOM 183 CG ASN A 12 10.717 -31.530 -4.956 1.00 0.00 C ATOM 184 OD1 ASN A 12 11.641 -30.874 -5.392 1.00 0.00 O ATOM 185 ND2 ASN A 12 10.970 -32.754 -4.622 1.00 0.00 N ATOM 0 H ASN A 12 7.025 -29.895 -5.505 1.00 0.00 H new ATOM 0 HA ASN A 12 9.807 -29.929 -6.600 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.318 -30.108 -4.103 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.611 -31.673 -4.452 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.913 -33.128 -4.730 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.227 -33.345 -4.251 1.00 0.00 H new ATOM 192 N ARG A 13 8.044 -31.277 -8.233 1.00 0.00 N ATOM 193 CA ARG A 13 7.558 -32.311 -9.203 1.00 0.00 C ATOM 194 C ARG A 13 8.389 -33.597 -9.093 1.00 0.00 C ATOM 195 O ARG A 13 7.872 -34.687 -9.235 1.00 0.00 O ATOM 196 CB ARG A 13 7.624 -31.709 -10.622 1.00 0.00 C ATOM 197 CG ARG A 13 6.477 -30.655 -10.807 1.00 0.00 C ATOM 198 CD ARG A 13 5.077 -31.358 -10.778 1.00 0.00 C ATOM 199 NE ARG A 13 4.013 -30.366 -11.141 1.00 0.00 N ATOM 200 CZ ARG A 13 3.231 -30.604 -12.159 1.00 0.00 C ATOM 201 NH1 ARG A 13 3.664 -30.290 -13.341 1.00 0.00 N ATOM 202 NH2 ARG A 13 2.069 -31.142 -11.932 1.00 0.00 N ATOM 0 H ARG A 13 8.000 -30.318 -8.579 1.00 0.00 H new ATOM 0 HA ARG A 13 6.528 -32.586 -8.975 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.593 -31.237 -10.782 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.528 -32.499 -11.367 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.531 -29.907 -10.016 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.607 -30.129 -11.753 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.063 -32.194 -11.477 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.884 -31.768 -9.787 1.00 0.00 H new ATOM 0 HE ARG A 13 3.901 -29.511 -10.596 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.588 -29.872 -13.451 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.081 -30.461 -14.160 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.789 -31.367 -10.977 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.438 -31.339 -12.709 1.00 0.00 H new ATOM 216 N ARG A 14 9.657 -33.397 -8.834 1.00 0.00 N ATOM 217 CA ARG A 14 10.634 -34.517 -8.676 1.00 0.00 C ATOM 218 C ARG A 14 10.013 -35.610 -7.762 1.00 0.00 C ATOM 219 O ARG A 14 9.990 -36.774 -8.105 1.00 0.00 O ATOM 220 CB ARG A 14 11.948 -33.912 -8.073 1.00 0.00 C ATOM 221 CG ARG A 14 12.519 -32.875 -9.100 1.00 0.00 C ATOM 222 CD ARG A 14 13.948 -32.351 -8.746 1.00 0.00 C ATOM 223 NE ARG A 14 13.941 -31.604 -7.439 1.00 0.00 N ATOM 224 CZ ARG A 14 14.371 -30.369 -7.347 1.00 0.00 C ATOM 225 NH1 ARG A 14 15.479 -30.051 -7.954 1.00 0.00 N ATOM 226 NH2 ARG A 14 13.661 -29.532 -6.650 1.00 0.00 N ATOM 0 H ARG A 14 10.068 -32.470 -8.722 1.00 0.00 H new ATOM 0 HA ARG A 14 10.870 -34.992 -9.628 1.00 0.00 H new ATOM 0 HB2 ARG A 14 11.742 -33.429 -7.118 1.00 0.00 H new ATOM 0 HB3 ARG A 14 12.677 -34.699 -7.881 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.546 -33.335 -10.088 1.00 0.00 H new ATOM 0 HG3 ARG A 14 11.837 -32.027 -9.162 1.00 0.00 H new ATOM 0 HD2 ARG A 14 14.642 -33.189 -8.686 1.00 0.00 H new ATOM 0 HD3 ARG A 14 14.306 -31.697 -9.541 1.00 0.00 H new ATOM 0 HE ARG A 14 13.592 -32.072 -6.602 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.990 -30.756 -8.485 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.835 -29.097 -7.898 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.802 -29.845 -6.198 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.963 -28.562 -6.555 1.00 0.00 H new ATOM 240 N THR A 15 9.519 -35.213 -6.620 1.00 0.00 N ATOM 241 CA THR A 15 8.889 -36.181 -5.663 1.00 0.00 C ATOM 242 C THR A 15 7.392 -35.827 -5.634 1.00 0.00 C ATOM 243 O THR A 15 6.711 -36.003 -4.633 1.00 0.00 O ATOM 244 CB THR A 15 9.520 -35.994 -4.269 1.00 0.00 C ATOM 245 OG1 THR A 15 9.149 -34.680 -3.859 1.00 0.00 O ATOM 246 CG2 THR A 15 11.023 -35.921 -4.381 1.00 0.00 C ATOM 0 H THR A 15 9.524 -34.244 -6.301 1.00 0.00 H new ATOM 0 HA THR A 15 9.039 -37.219 -5.960 1.00 0.00 H new ATOM 0 HB THR A 15 9.208 -36.804 -3.610 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.172 -34.607 -3.840 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.456 -35.789 -3.389 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.400 -36.844 -4.822 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.300 -35.077 -5.013 1.00 0.00 H new ATOM 254 N GLY A 16 6.975 -35.333 -6.770 1.00 0.00 N ATOM 255 CA GLY A 16 5.578 -34.893 -7.056 1.00 0.00 C ATOM 256 C GLY A 16 4.868 -34.392 -5.841 1.00 0.00 C ATOM 257 O GLY A 16 3.855 -34.934 -5.435 1.00 0.00 O ATOM 0 H GLY A 16 7.598 -35.210 -7.568 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.597 -34.106 -7.810 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.019 -35.727 -7.480 1.00 0.00 H new ATOM 261 N LYS A 17 5.432 -33.367 -5.275 1.00 0.00 N ATOM 262 CA LYS A 17 4.797 -32.808 -4.080 1.00 0.00 C ATOM 263 C LYS A 17 4.961 -31.323 -4.229 1.00 0.00 C ATOM 264 O LYS A 17 6.060 -30.836 -4.405 1.00 0.00 O ATOM 265 CB LYS A 17 5.524 -33.357 -2.865 1.00 0.00 C ATOM 266 CG LYS A 17 4.465 -33.703 -1.821 1.00 0.00 C ATOM 267 CD LYS A 17 5.026 -34.647 -0.724 1.00 0.00 C ATOM 268 CE LYS A 17 5.684 -35.929 -1.320 1.00 0.00 C ATOM 269 NZ LYS A 17 4.918 -36.448 -2.502 1.00 0.00 N ATOM 0 H LYS A 17 6.287 -32.907 -5.587 1.00 0.00 H new ATOM 0 HA LYS A 17 3.744 -33.061 -3.961 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.104 -34.240 -3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.225 -32.621 -2.472 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.097 -32.787 -1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.614 -34.178 -2.309 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.762 -34.108 -0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.219 -34.936 -0.050 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.708 -35.707 -1.619 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.737 -36.701 -0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.899 -37.487 -2.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.944 -36.083 -2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.379 -36.133 -3.380 1.00 0.00 H new ATOM 283 N CYS A 18 3.863 -30.641 -4.184 1.00 0.00 N ATOM 284 CA CYS A 18 3.903 -29.172 -4.309 1.00 0.00 C ATOM 285 C CYS A 18 3.161 -28.590 -3.148 1.00 0.00 C ATOM 286 O CYS A 18 2.247 -29.158 -2.576 1.00 0.00 O ATOM 287 CB CYS A 18 3.220 -28.701 -5.562 1.00 0.00 C ATOM 288 SG CYS A 18 3.386 -26.959 -5.996 1.00 0.00 S ATOM 0 H CYS A 18 2.933 -31.042 -4.065 1.00 0.00 H new ATOM 0 HA CYS A 18 4.947 -28.859 -4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.600 -29.293 -6.395 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.157 -28.925 -5.470 1.00 0.00 H new ATOM 293 N GLN A 19 3.648 -27.430 -2.882 1.00 0.00 N ATOM 294 CA GLN A 19 3.164 -26.545 -1.790 1.00 0.00 C ATOM 295 C GLN A 19 3.372 -25.137 -2.325 1.00 0.00 C ATOM 296 O GLN A 19 3.892 -24.982 -3.410 1.00 0.00 O ATOM 297 CB GLN A 19 4.009 -26.760 -0.502 1.00 0.00 C ATOM 298 CG GLN A 19 5.406 -27.390 -0.806 1.00 0.00 C ATOM 299 CD GLN A 19 5.298 -28.903 -1.058 1.00 0.00 C ATOM 300 OE1 GLN A 19 6.204 -29.539 -1.553 1.00 0.00 O ATOM 301 NE2 GLN A 19 4.219 -29.559 -0.740 1.00 0.00 N ATOM 0 H GLN A 19 4.419 -27.024 -3.413 1.00 0.00 H new ATOM 0 HA GLN A 19 2.126 -26.744 -1.523 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.147 -25.804 0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.463 -27.407 0.184 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.843 -26.905 -1.679 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.079 -27.207 0.031 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.429 -29.069 -0.321 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.164 -30.563 -0.910 1.00 0.00 H new