USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 10 HIS : no HD1:sc= -0.0731 X(o=-0.073,f=0) USER MOD Single : A 11 HIS : no HD1:sc=-0.00489 X(o=-0.0049,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -4.9! C(o=-4.9!,f=-5.6!) USER MOD Single : A 18 HIS : no HE2:sc= -10.6! C(o=-11!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -4.797 -1.245 -3.082 1.00 0.00 N ATOM 154 CA HIS A 10 -3.982 -0.057 -3.320 1.00 0.00 C ATOM 155 C HIS A 10 -3.494 0.450 -1.991 1.00 0.00 C ATOM 156 O HIS A 10 -2.339 0.816 -1.809 1.00 0.00 O ATOM 157 CB HIS A 10 -4.817 1.043 -3.960 1.00 0.00 C ATOM 158 CG HIS A 10 -5.055 0.756 -5.418 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.796 1.612 -6.223 1.00 0.00 N ATOM 160 CD2 HIS A 10 -4.684 -0.291 -6.224 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.848 1.068 -7.452 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.186 -0.092 -7.509 1.00 0.00 N ATOM 0 HA HIS A 10 -3.156 -0.317 -3.982 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.772 1.129 -3.441 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.308 2.001 -3.852 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.094 -1.139 -5.911 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.362 1.514 -8.291 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.073 -0.701 -8.319 1.00 0.00 H new ATOM 171 N HIS A 11 -4.423 0.421 -1.072 1.00 0.00 N ATOM 172 CA HIS A 11 -4.198 0.815 0.294 1.00 0.00 C ATOM 173 C HIS A 11 -2.827 0.355 0.756 1.00 0.00 C ATOM 174 O HIS A 11 -2.029 1.106 1.334 1.00 0.00 O ATOM 175 CB HIS A 11 -5.261 0.100 1.108 1.00 0.00 C ATOM 176 CG HIS A 11 -6.521 0.928 1.133 1.00 0.00 C ATOM 177 ND1 HIS A 11 -7.408 0.916 2.202 1.00 0.00 N ATOM 178 CD2 HIS A 11 -7.062 1.797 0.213 1.00 0.00 C ATOM 179 CE1 HIS A 11 -8.422 1.753 1.899 1.00 0.00 C ATOM 180 NE2 HIS A 11 -8.260 2.314 0.697 1.00 0.00 N ATOM 0 H HIS A 11 -5.379 0.116 -1.257 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.246 1.898 0.406 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.466 -0.880 0.676 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.904 -0.068 2.124 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.622 2.041 -0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -9.263 1.946 2.549 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.881 2.978 0.234 1.00 0.00 H new ATOM 189 N LEU A 12 -2.568 -0.894 0.470 1.00 0.00 N ATOM 190 CA LEU A 12 -1.307 -1.510 0.828 1.00 0.00 C ATOM 191 C LEU A 12 -0.290 -1.205 -0.242 1.00 0.00 C ATOM 192 O LEU A 12 0.862 -0.881 0.047 1.00 0.00 O ATOM 193 CB LEU A 12 -1.480 -3.027 0.950 1.00 0.00 C ATOM 194 CG LEU A 12 -2.048 -3.397 2.328 1.00 0.00 C ATOM 195 CD1 LEU A 12 -1.119 -2.894 3.435 1.00 0.00 C ATOM 196 CD2 LEU A 12 -3.436 -2.769 2.499 1.00 0.00 C ATOM 0 H LEU A 12 -3.217 -1.514 -0.014 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.970 -1.114 1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.148 -3.386 0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.520 -3.521 0.802 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.127 -4.482 2.397 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.533 -3.162 4.407 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.136 -3.351 3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.026 -1.810 3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.837 -3.033 3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.357 -1.685 2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.102 -3.142 1.721 1.00 0.00 H new ATOM 208 N ALA A 13 -0.743 -1.290 -1.477 1.00 0.00 N ATOM 209 CA ALA A 13 0.124 -0.992 -2.612 1.00 0.00 C ATOM 210 C ALA A 13 0.741 0.375 -2.386 1.00 0.00 C ATOM 211 O ALA A 13 1.858 0.657 -2.805 1.00 0.00 O ATOM 212 CB ALA A 13 -0.668 -0.995 -3.919 1.00 0.00 C ATOM 0 H ALA A 13 -1.695 -1.559 -1.724 1.00 0.00 H new ATOM 0 HA ALA A 13 0.899 -1.755 -2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.001 -0.770 -4.750 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.117 -1.977 -4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.453 -0.240 -3.871 1.00 0.00 H new ATOM 218 N HIS A 14 -0.018 1.205 -1.692 1.00 0.00 N ATOM 219 CA HIS A 14 0.408 2.547 -1.353 1.00 0.00 C ATOM 220 C HIS A 14 1.557 2.469 -0.372 1.00 0.00 C ATOM 221 O HIS A 14 2.645 2.995 -0.612 1.00 0.00 O ATOM 222 CB HIS A 14 -0.770 3.306 -0.758 1.00 0.00 C ATOM 223 CG HIS A 14 -0.310 4.286 0.286 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.731 5.182 0.073 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.745 4.514 1.565 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.877 5.902 1.204 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.002 5.535 2.145 1.00 0.00 N ATOM 0 H HIS A 14 -0.948 0.965 -1.348 1.00 0.00 H new ATOM 0 HA HIS A 14 0.749 3.077 -2.243 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.303 3.835 -1.548 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.474 2.602 -0.315 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.548 3.981 2.051 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.613 6.682 1.334 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.097 5.920 3.084 1.00 0.00 H new ATOM 236 N LEU A 15 1.333 1.765 0.714 1.00 0.00 N ATOM 237 CA LEU A 15 2.399 1.585 1.684 1.00 0.00 C ATOM 238 C LEU A 15 3.546 0.963 0.941 1.00 0.00 C ATOM 239 O LEU A 15 4.720 1.213 1.199 1.00 0.00 O ATOM 240 CB LEU A 15 1.977 0.614 2.782 1.00 0.00 C ATOM 241 CG LEU A 15 1.098 1.292 3.838 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.331 2.471 3.243 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.100 0.264 4.367 1.00 0.00 C ATOM 0 H LEU A 15 0.448 1.316 0.949 1.00 0.00 H new ATOM 0 HA LEU A 15 2.654 2.541 2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.434 -0.221 2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.864 0.199 3.260 1.00 0.00 H new ATOM 0 HG LEU A 15 1.734 1.668 4.639 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.284 2.932 4.016 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.037 3.205 2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.308 2.118 2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.536 0.728 5.121 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.518 -0.100 3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.640 -0.572 4.812 1.00 0.00 H new ATOM 255 N ALA A 16 3.158 0.141 0.000 1.00 0.00 N ATOM 256 CA ALA A 16 4.122 -0.559 -0.829 1.00 0.00 C ATOM 257 C ALA A 16 4.829 0.421 -1.748 1.00 0.00 C ATOM 258 O ALA A 16 5.983 0.213 -2.123 1.00 0.00 O ATOM 259 CB ALA A 16 3.427 -1.636 -1.660 1.00 0.00 C ATOM 0 H ALA A 16 2.182 -0.064 -0.216 1.00 0.00 H new ATOM 0 HA ALA A 16 4.857 -1.034 -0.179 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.163 -2.152 -2.276 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.944 -2.353 -0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.677 -1.173 -2.302 1.00 0.00 H new ATOM 265 N LEU A 17 4.120 1.478 -2.106 1.00 0.00 N ATOM 266 CA LEU A 17 4.663 2.499 -2.996 1.00 0.00 C ATOM 267 C LEU A 17 5.913 3.114 -2.402 1.00 0.00 C ATOM 268 O LEU A 17 6.943 3.215 -3.071 1.00 0.00 O ATOM 269 CB LEU A 17 3.596 3.583 -3.293 1.00 0.00 C ATOM 270 CG LEU A 17 4.176 5.008 -3.162 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.562 5.909 -4.232 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.842 5.580 -1.780 1.00 0.00 C ATOM 0 H LEU A 17 3.165 1.655 -1.795 1.00 0.00 H new ATOM 0 HA LEU A 17 4.937 2.027 -3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.204 3.441 -4.300 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.758 3.467 -2.605 1.00 0.00 H new ATOM 0 HG LEU A 17 5.258 4.964 -3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.971 6.915 -4.139 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.795 5.512 -5.220 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.480 5.944 -4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.254 6.586 -1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.760 5.619 -1.654 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.274 4.943 -1.008 1.00 0.00 H new ATOM 284 N HIS A 18 5.837 3.527 -1.153 1.00 0.00 N ATOM 285 CA HIS A 18 7.015 4.124 -0.537 1.00 0.00 C ATOM 286 C HIS A 18 8.005 3.044 -0.237 1.00 0.00 C ATOM 287 O HIS A 18 9.198 3.161 -0.534 1.00 0.00 O ATOM 288 CB HIS A 18 6.653 4.904 0.706 1.00 0.00 C ATOM 289 CG HIS A 18 6.078 4.025 1.771 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.862 3.398 2.723 1.00 0.00 N ATOM 291 CD2 HIS A 18 4.784 3.717 2.074 1.00 0.00 C ATOM 292 CE1 HIS A 18 6.032 2.750 3.560 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.751 2.911 3.209 1.00 0.00 N ATOM 0 H HIS A 18 5.009 3.467 -0.560 1.00 0.00 H new ATOM 0 HA HIS A 18 7.461 4.836 -1.231 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.541 5.406 1.090 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.933 5.681 0.450 1.00 0.00 H new ATOM 0 HD1 HIS A 18 7.880 3.423 2.780 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.918 4.047 1.519 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.359 2.171 4.411 1.00 0.00 H new ATOM 302 N LEU A 19 7.486 1.966 0.297 1.00 0.00 N ATOM 303 CA LEU A 19 8.312 0.808 0.577 1.00 0.00 C ATOM 304 C LEU A 19 9.118 0.517 -0.671 1.00 0.00 C ATOM 305 O LEU A 19 10.263 0.067 -0.618 1.00 0.00 O ATOM 306 CB LEU A 19 7.432 -0.408 0.887 1.00 0.00 C ATOM 307 CG LEU A 19 7.707 -0.918 2.297 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.208 -1.108 2.499 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.179 0.092 3.312 1.00 0.00 C ATOM 0 H LEU A 19 6.503 1.862 0.547 1.00 0.00 H new ATOM 0 HA LEU A 19 8.955 1.005 1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.380 -0.138 0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.626 -1.199 0.163 1.00 0.00 H new ATOM 0 HG LEU A 19 7.205 -1.875 2.437 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.396 -1.473 3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.584 -1.832 1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.718 -0.155 2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.374 -0.270 4.321 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.680 1.049 3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.105 0.219 3.174 1.00 0.00 H new ATOM 321 N ALA A 20 8.486 0.802 -1.799 1.00 0.00 N ATOM 322 CA ALA A 20 9.109 0.595 -3.102 1.00 0.00 C ATOM 323 C ALA A 20 10.358 1.442 -3.209 1.00 0.00 C ATOM 324 O ALA A 20 11.456 0.940 -3.447 1.00 0.00 O ATOM 325 CB ALA A 20 8.147 0.984 -4.224 1.00 0.00 C ATOM 0 H ALA A 20 7.539 1.179 -1.841 1.00 0.00 H new ATOM 0 HA ALA A 20 9.364 -0.460 -3.199 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.629 0.823 -5.188 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.248 0.371 -4.161 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.878 2.035 -4.124 1.00 0.00 H new ATOM 331 N LEU A 21 10.168 2.735 -3.018 1.00 0.00 N ATOM 332 CA LEU A 21 11.278 3.681 -3.073 1.00 0.00 C ATOM 333 C LEU A 21 12.436 3.126 -2.266 1.00 0.00 C ATOM 334 O LEU A 21 13.575 3.060 -2.737 1.00 0.00 O ATOM 335 CB LEU A 21 10.856 5.034 -2.493 1.00 0.00 C ATOM 336 CG LEU A 21 9.603 5.545 -3.212 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.112 6.829 -2.537 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.934 5.834 -4.683 1.00 0.00 C ATOM 0 H LEU A 21 9.260 3.157 -2.824 1.00 0.00 H new ATOM 0 HA LEU A 21 11.576 3.824 -4.112 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.658 4.936 -1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.667 5.754 -2.602 1.00 0.00 H new ATOM 0 HG LEU A 21 8.823 4.786 -3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.221 7.191 -3.049 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.872 6.623 -1.494 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.893 7.588 -2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.041 6.197 -5.192 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.716 6.591 -4.738 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.280 4.919 -5.165 1.00 0.00 H new ATOM 350 N ALA A 22 12.116 2.709 -1.053 1.00 0.00 N ATOM 351 CA ALA A 22 13.110 2.129 -0.161 1.00 0.00 C ATOM 352 C ALA A 22 13.745 0.923 -0.831 1.00 0.00 C ATOM 353 O ALA A 22 14.963 0.754 -0.819 1.00 0.00 O ATOM 354 CB ALA A 22 12.463 1.709 1.167 1.00 0.00 C ATOM 0 H ALA A 22 11.176 2.761 -0.661 1.00 0.00 H new ATOM 0 HA ALA A 22 13.875 2.876 0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.221 1.278 1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.022 2.582 1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.686 0.969 0.975 1.00 0.00 H new ATOM 360 N LEU A 23 12.901 0.100 -1.433 1.00 0.00 N ATOM 361 CA LEU A 23 13.372 -1.087 -2.135 1.00 0.00 C ATOM 362 C LEU A 23 14.334 -0.665 -3.228 1.00 0.00 C ATOM 363 O LEU A 23 15.422 -1.227 -3.379 1.00 0.00 O ATOM 364 CB LEU A 23 12.184 -1.840 -2.752 1.00 0.00 C ATOM 365 CG LEU A 23 12.274 -3.338 -2.444 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.506 -3.931 -3.129 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.374 -3.550 -0.932 1.00 0.00 C ATOM 0 H LEU A 23 11.889 0.230 -1.451 1.00 0.00 H new ATOM 0 HA LEU A 23 13.879 -1.748 -1.432 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.249 -1.439 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.170 -1.686 -3.831 1.00 0.00 H new ATOM 0 HG LEU A 23 11.379 -3.835 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.568 -4.997 -2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.427 -3.788 -4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.402 -3.432 -2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.438 -4.617 -0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.265 -3.050 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.491 -3.135 -0.447 1.00 0.00 H new