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 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -7.97! C(o=-8!,f=-9.7!) USER MOD Single : A 18 HIS : no HE2:sc= -10! C(o=-10!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.169 -1.154 -2.316 1.00 0.00 N ATOM 154 CA HIS A 10 -4.493 0.098 -2.646 1.00 0.00 C ATOM 155 C HIS A 10 -3.644 0.483 -1.463 1.00 0.00 C ATOM 156 O HIS A 10 -2.484 0.870 -1.589 1.00 0.00 O ATOM 157 CB HIS A 10 -5.507 1.206 -2.902 1.00 0.00 C ATOM 158 CG HIS A 10 -5.972 1.159 -4.328 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.262 1.752 -5.358 1.00 0.00 N ATOM 160 CD2 HIS A 10 -7.083 0.602 -4.909 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.950 1.543 -6.494 1.00 0.00 C ATOM 162 NE2 HIS A 10 -7.068 0.845 -6.275 1.00 0.00 N ATOM 0 HA HIS A 10 -3.891 -0.036 -3.545 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.358 1.094 -2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.059 2.176 -2.689 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.853 0.057 -4.383 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.637 1.896 -7.465 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.761 0.553 -6.964 1.00 0.00 H new ATOM 171 N HIS A 11 -4.258 0.318 -0.312 1.00 0.00 N ATOM 172 CA HIS A 11 -3.626 0.582 0.956 1.00 0.00 C ATOM 173 C HIS A 11 -2.206 0.065 0.938 1.00 0.00 C ATOM 174 O HIS A 11 -1.269 0.742 1.347 1.00 0.00 O ATOM 175 CB HIS A 11 -4.413 -0.162 2.024 1.00 0.00 C ATOM 176 CG HIS A 11 -5.195 0.812 2.850 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.818 1.177 4.133 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.346 1.499 2.588 1.00 0.00 C ATOM 179 CE1 HIS A 11 -5.735 2.051 4.590 1.00 0.00 C ATOM 180 NE2 HIS A 11 -6.692 2.282 3.684 1.00 0.00 N ATOM 0 H HIS A 11 -5.221 -0.007 -0.232 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.609 1.653 1.156 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.087 -0.880 1.557 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.734 -0.729 2.660 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.905 1.442 1.666 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.702 2.509 5.567 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.500 2.898 3.777 1.00 0.00 H new ATOM 189 N LEU A 12 -2.078 -1.146 0.444 1.00 0.00 N ATOM 190 CA LEU A 12 -0.783 -1.794 0.353 1.00 0.00 C ATOM 191 C LEU A 12 -0.043 -1.291 -0.867 1.00 0.00 C ATOM 192 O LEU A 12 1.131 -0.949 -0.798 1.00 0.00 O ATOM 193 CB LEU A 12 -0.954 -3.318 0.261 1.00 0.00 C ATOM 194 CG LEU A 12 0.000 -4.008 1.249 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.192 -5.526 1.180 1.00 0.00 C ATOM 196 CD2 LEU A 12 1.457 -3.665 0.901 1.00 0.00 C ATOM 0 H LEU A 12 -2.857 -1.706 0.097 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.209 -1.557 1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.985 -3.592 0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.748 -3.656 -0.755 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.223 -3.657 2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.486 -6.011 1.882 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.221 -5.775 1.439 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.022 -5.874 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.125 -4.158 1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.680 -4.007 -0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.601 -2.586 0.959 1.00 0.00 H new ATOM 208 N ALA A 13 -0.752 -1.238 -1.977 1.00 0.00 N ATOM 209 CA ALA A 13 -0.162 -0.762 -3.224 1.00 0.00 C ATOM 210 C ALA A 13 0.509 0.586 -3.008 1.00 0.00 C ATOM 211 O ALA A 13 1.585 0.858 -3.540 1.00 0.00 O ATOM 212 CB ALA A 13 -1.235 -0.632 -4.310 1.00 0.00 C ATOM 0 H ALA A 13 -1.731 -1.515 -2.047 1.00 0.00 H new ATOM 0 HA ALA A 13 0.584 -1.487 -3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.777 -0.276 -5.233 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.695 -1.604 -4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.997 0.077 -3.986 1.00 0.00 H new ATOM 218 N HIS A 14 -0.135 1.431 -2.225 1.00 0.00 N ATOM 219 CA HIS A 14 0.417 2.745 -1.952 1.00 0.00 C ATOM 220 C HIS A 14 1.549 2.625 -0.950 1.00 0.00 C ATOM 221 O HIS A 14 2.616 3.228 -1.115 1.00 0.00 O ATOM 222 CB HIS A 14 -0.685 3.688 -1.484 1.00 0.00 C ATOM 223 CG HIS A 14 -0.543 4.077 -0.040 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.449 4.935 0.406 1.00 0.00 N ATOM 225 CD2 HIS A 14 -1.302 3.770 1.062 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.261 5.117 1.728 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.792 4.428 2.178 1.00 0.00 N ATOM 0 H HIS A 14 -1.028 1.236 -1.772 1.00 0.00 H new ATOM 0 HA HIS A 14 0.834 3.173 -2.864 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.674 4.587 -2.101 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.653 3.211 -1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.163 3.118 1.063 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.885 5.743 2.348 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.146 4.392 3.134 1.00 0.00 H new ATOM 236 N LEU A 15 1.341 1.792 0.050 1.00 0.00 N ATOM 237 CA LEU A 15 2.390 1.543 1.014 1.00 0.00 C ATOM 238 C LEU A 15 3.558 1.026 0.222 1.00 0.00 C ATOM 239 O LEU A 15 4.718 1.321 0.488 1.00 0.00 O ATOM 240 CB LEU A 15 1.981 0.444 1.994 1.00 0.00 C ATOM 241 CG LEU A 15 1.370 1.014 3.272 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.725 2.373 3.011 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.307 0.037 3.766 1.00 0.00 C ATOM 0 H LEU A 15 0.471 1.285 0.214 1.00 0.00 H new ATOM 0 HA LEU A 15 2.610 2.450 1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.263 -0.220 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.853 -0.159 2.247 1.00 0.00 H new ATOM 0 HG LEU A 15 2.154 1.149 4.018 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.297 2.757 3.937 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.479 3.069 2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.063 2.265 2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.145 0.423 4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.462 -0.081 3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.768 -0.930 3.969 1.00 0.00 H new ATOM 255 N ALA A 16 3.189 0.249 -0.772 1.00 0.00 N ATOM 256 CA ALA A 16 4.160 -0.359 -1.663 1.00 0.00 C ATOM 257 C ALA A 16 4.898 0.721 -2.424 1.00 0.00 C ATOM 258 O ALA A 16 6.046 0.543 -2.806 1.00 0.00 O ATOM 259 CB ALA A 16 3.475 -1.311 -2.649 1.00 0.00 C ATOM 0 H ALA A 16 2.218 0.021 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 16 4.867 -0.934 -1.064 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.223 -1.754 -3.306 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.963 -2.100 -2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.750 -0.757 -3.246 1.00 0.00 H new ATOM 265 N LEU A 17 4.222 1.831 -2.645 1.00 0.00 N ATOM 266 CA LEU A 17 4.813 2.941 -3.367 1.00 0.00 C ATOM 267 C LEU A 17 6.029 3.456 -2.632 1.00 0.00 C ATOM 268 O LEU A 17 7.093 3.653 -3.229 1.00 0.00 O ATOM 269 CB LEU A 17 3.755 4.047 -3.581 1.00 0.00 C ATOM 270 CG LEU A 17 4.137 5.357 -2.873 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.183 6.109 -3.700 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.892 6.231 -2.723 1.00 0.00 C ATOM 0 H LEU A 17 3.263 1.989 -2.335 1.00 0.00 H new ATOM 0 HA LEU A 17 5.147 2.603 -4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.637 4.233 -4.648 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.790 3.702 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 17 4.550 5.128 -1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.450 7.036 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.072 5.489 -3.813 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.773 6.338 -4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.159 7.161 -2.221 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.483 6.455 -3.709 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.145 5.701 -2.132 1.00 0.00 H new ATOM 284 N HIS A 18 5.889 3.656 -1.342 1.00 0.00 N ATOM 285 CA HIS A 18 7.027 4.133 -0.572 1.00 0.00 C ATOM 286 C HIS A 18 7.925 2.979 -0.247 1.00 0.00 C ATOM 287 O HIS A 18 9.141 3.040 -0.445 1.00 0.00 O ATOM 288 CB HIS A 18 6.584 4.849 0.685 1.00 0.00 C ATOM 289 CG HIS A 18 5.879 3.938 1.640 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.543 3.253 2.646 1.00 0.00 N ATOM 291 CD2 HIS A 18 4.553 3.658 1.801 1.00 0.00 C ATOM 292 CE1 HIS A 18 5.615 2.601 3.368 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.383 2.818 2.899 1.00 0.00 N ATOM 0 H HIS A 18 5.031 3.504 -0.812 1.00 0.00 H new ATOM 0 HA HIS A 18 7.578 4.857 -1.172 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.453 5.285 1.177 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.923 5.673 0.417 1.00 0.00 H new ATOM 0 HD1 HIS A 18 7.550 3.245 2.808 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.757 4.031 1.173 1.00 0.00 H new ATOM 0 HE1 HIS A 18 5.838 1.979 4.222 1.00 0.00 H new ATOM 302 N LEU A 19 7.308 1.912 0.206 1.00 0.00 N ATOM 303 CA LEU A 19 8.054 0.702 0.504 1.00 0.00 C ATOM 304 C LEU A 19 8.921 0.401 -0.692 1.00 0.00 C ATOM 305 O LEU A 19 10.032 -0.118 -0.577 1.00 0.00 O ATOM 306 CB LEU A 19 7.111 -0.471 0.718 1.00 0.00 C ATOM 307 CG LEU A 19 6.374 -0.307 2.038 1.00 0.00 C ATOM 308 CD1 LEU A 19 5.192 -1.279 2.073 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.342 -0.611 3.178 1.00 0.00 C ATOM 0 H LEU A 19 6.304 1.852 0.376 1.00 0.00 H new ATOM 0 HA LEU A 19 8.644 0.848 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.396 -0.529 -0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.673 -1.405 0.718 1.00 0.00 H new ATOM 0 HG LEU A 19 5.999 0.711 2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.658 -1.168 3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.517 -1.061 1.246 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.559 -2.301 1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.828 -0.497 4.132 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.707 -1.633 3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.183 0.081 3.135 1.00 0.00 H new ATOM 321 N ALA A 20 8.382 0.757 -1.850 1.00 0.00 N ATOM 322 CA ALA A 20 9.098 0.544 -3.101 1.00 0.00 C ATOM 323 C ALA A 20 10.382 1.338 -3.077 1.00 0.00 C ATOM 324 O ALA A 20 11.472 0.778 -3.149 1.00 0.00 O ATOM 325 CB ALA A 20 8.256 0.972 -4.304 1.00 0.00 C ATOM 0 H ALA A 20 7.463 1.189 -1.950 1.00 0.00 H new ATOM 0 HA ALA A 20 9.312 -0.520 -3.199 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.819 0.800 -5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.335 0.390 -4.329 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.014 2.031 -4.220 1.00 0.00 H new ATOM 331 N LEU A 21 10.238 2.646 -2.961 1.00 0.00 N ATOM 332 CA LEU A 21 11.394 3.532 -2.907 1.00 0.00 C ATOM 333 C LEU A 21 12.399 2.991 -1.912 1.00 0.00 C ATOM 334 O LEU A 21 13.586 2.851 -2.210 1.00 0.00 O ATOM 335 CB LEU A 21 10.972 4.941 -2.482 1.00 0.00 C ATOM 336 CG LEU A 21 9.953 5.506 -3.477 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.183 6.652 -2.815 1.00 0.00 C ATOM 338 CD2 LEU A 21 10.687 6.035 -4.711 1.00 0.00 C ATOM 0 H LEU A 21 9.337 3.120 -2.902 1.00 0.00 H new ATOM 0 HA LEU A 21 11.842 3.582 -3.900 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.539 4.914 -1.482 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.845 5.592 -2.434 1.00 0.00 H new ATOM 0 HG LEU A 21 9.258 4.721 -3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.457 7.057 -3.520 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.663 6.279 -1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.880 7.437 -2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.963 6.437 -5.420 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.379 6.822 -4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.242 5.223 -5.180 1.00 0.00 H new ATOM 350 N ALA A 22 11.896 2.677 -0.729 1.00 0.00 N ATOM 351 CA ALA A 22 12.732 2.131 0.336 1.00 0.00 C ATOM 352 C ALA A 22 13.530 0.944 -0.179 1.00 0.00 C ATOM 353 O ALA A 22 14.725 0.809 0.098 1.00 0.00 O ATOM 354 CB ALA A 22 11.864 1.700 1.517 1.00 0.00 C ATOM 0 H ALA A 22 10.914 2.790 -0.479 1.00 0.00 H new ATOM 0 HA ALA A 22 13.424 2.905 0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.498 1.294 2.305 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.316 2.561 1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.158 0.937 1.190 1.00 0.00 H new ATOM 360 N LEU A 23 12.864 0.090 -0.940 1.00 0.00 N ATOM 361 CA LEU A 23 13.522 -1.083 -1.511 1.00 0.00 C ATOM 362 C LEU A 23 14.377 -0.654 -2.688 1.00 0.00 C ATOM 363 O LEU A 23 15.554 -0.996 -2.781 1.00 0.00 O ATOM 364 CB LEU A 23 12.484 -2.101 -1.990 1.00 0.00 C ATOM 365 CG LEU A 23 11.729 -2.675 -0.787 1.00 0.00 C ATOM 366 CD1 LEU A 23 10.357 -3.182 -1.237 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.524 -3.842 -0.192 1.00 0.00 C ATOM 0 H LEU A 23 11.876 0.182 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 23 14.143 -1.545 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.784 -1.625 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.975 -2.904 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 23 11.604 -1.895 -0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.821 -3.590 -0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.786 -2.357 -1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.486 -3.961 -1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.986 -4.250 0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.649 -4.619 -0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 23 13.503 -3.488 0.130 1.00 0.00 H new