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=-0.013) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -7.82! C(o=-7.8!,f=-11!) USER MOD Single : A 18 HIS :FLIP no HE2:sc= -9.99! C(o=-11!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.176 -1.029 -2.877 1.00 0.00 N ATOM 154 CA HIS A 10 -4.145 -0.096 -3.318 1.00 0.00 C ATOM 155 C HIS A 10 -3.483 0.455 -2.078 1.00 0.00 C ATOM 156 O HIS A 10 -2.285 0.739 -2.040 1.00 0.00 O ATOM 157 CB HIS A 10 -4.769 1.051 -4.101 1.00 0.00 C ATOM 158 CG HIS A 10 -4.963 0.655 -5.536 1.00 0.00 C ATOM 159 ND1 HIS A 10 -4.580 1.477 -6.587 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.513 -0.461 -6.108 1.00 0.00 C ATOM 161 CE1 HIS A 10 -4.905 0.845 -7.732 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.476 -0.344 -7.497 1.00 0.00 N ATOM 0 HA HIS A 10 -3.427 -0.603 -3.963 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.727 1.324 -3.659 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.129 1.931 -4.043 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.915 -1.304 -5.565 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.727 1.248 -8.718 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.811 -1.018 -8.185 1.00 0.00 H new ATOM 171 N HIS A 11 -4.304 0.563 -1.057 1.00 0.00 N ATOM 172 CA HIS A 11 -3.879 1.026 0.244 1.00 0.00 C ATOM 173 C HIS A 11 -2.567 0.364 0.622 1.00 0.00 C ATOM 174 O HIS A 11 -1.653 0.996 1.156 1.00 0.00 O ATOM 175 CB HIS A 11 -4.955 0.623 1.245 1.00 0.00 C ATOM 176 CG HIS A 11 -5.667 1.847 1.736 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.689 2.209 3.075 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.382 2.811 1.074 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.398 3.352 3.173 1.00 0.00 C ATOM 180 NE2 HIS A 11 -6.843 3.764 1.980 1.00 0.00 N ATOM 0 H HIS A 11 -5.296 0.329 -1.108 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.736 2.106 0.238 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.664 -0.060 0.777 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.505 0.090 2.083 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.561 2.829 0.009 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.584 3.872 4.101 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.399 4.595 1.778 1.00 0.00 H new ATOM 189 N LEU A 12 -2.481 -0.915 0.315 1.00 0.00 N ATOM 190 CA LEU A 12 -1.279 -1.683 0.605 1.00 0.00 C ATOM 191 C LEU A 12 -0.236 -1.367 -0.440 1.00 0.00 C ATOM 192 O LEU A 12 0.930 -1.110 -0.131 1.00 0.00 O ATOM 193 CB LEU A 12 -1.581 -3.185 0.590 1.00 0.00 C ATOM 194 CG LEU A 12 -2.210 -3.615 1.923 1.00 0.00 C ATOM 195 CD1 LEU A 12 -1.208 -3.406 3.064 1.00 0.00 C ATOM 196 CD2 LEU A 12 -3.471 -2.794 2.194 1.00 0.00 C ATOM 0 H LEU A 12 -3.226 -1.447 -0.135 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.914 -1.415 1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.258 -3.419 -0.232 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.663 -3.746 0.416 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.474 -4.671 1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.661 -3.713 4.007 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.316 -4.004 2.878 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.934 -2.352 3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.911 -3.105 3.141 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.213 -1.736 2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.189 -2.954 1.390 1.00 0.00 H new ATOM 208 N ALA A 13 -0.685 -1.350 -1.681 1.00 0.00 N ATOM 209 CA ALA A 13 0.203 -1.023 -2.791 1.00 0.00 C ATOM 210 C ALA A 13 0.857 0.314 -2.499 1.00 0.00 C ATOM 211 O ALA A 13 1.987 0.581 -2.906 1.00 0.00 O ATOM 212 CB ALA A 13 -0.581 -0.947 -4.102 1.00 0.00 C ATOM 0 H ALA A 13 -1.648 -1.556 -1.949 1.00 0.00 H new ATOM 0 HA ALA A 13 0.961 -1.799 -2.897 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.098 -0.702 -4.918 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.054 -1.909 -4.300 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.347 -0.176 -4.024 1.00 0.00 H new ATOM 218 N HIS A 14 0.131 1.141 -1.770 1.00 0.00 N ATOM 219 CA HIS A 14 0.621 2.452 -1.387 1.00 0.00 C ATOM 220 C HIS A 14 1.765 2.295 -0.407 1.00 0.00 C ATOM 221 O HIS A 14 2.851 2.849 -0.593 1.00 0.00 O ATOM 222 CB HIS A 14 -0.518 3.258 -0.781 1.00 0.00 C ATOM 223 CG HIS A 14 -0.081 3.984 0.462 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.093 4.719 0.518 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.664 4.101 1.696 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.178 5.245 1.756 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.130 4.901 2.514 1.00 0.00 N ATOM 0 H HIS A 14 -0.806 0.926 -1.429 1.00 0.00 H new ATOM 0 HA HIS A 14 0.992 2.986 -2.262 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.886 3.977 -1.513 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.348 2.593 -0.542 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.597 3.643 1.990 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.992 5.868 2.095 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.049 5.167 3.482 1.00 0.00 H new ATOM 236 N LEU A 15 1.532 1.498 0.613 1.00 0.00 N ATOM 237 CA LEU A 15 2.573 1.227 1.585 1.00 0.00 C ATOM 238 C LEU A 15 3.722 0.654 0.820 1.00 0.00 C ATOM 239 O LEU A 15 4.890 0.877 1.118 1.00 0.00 O ATOM 240 CB LEU A 15 2.112 0.176 2.597 1.00 0.00 C ATOM 241 CG LEU A 15 1.241 0.777 3.706 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.662 2.122 3.279 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.091 -0.188 4.012 1.00 0.00 C ATOM 0 H LEU A 15 0.643 1.031 0.791 1.00 0.00 H new ATOM 0 HA LEU A 15 2.832 2.139 2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.551 -0.602 2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.984 -0.303 3.043 1.00 0.00 H new ATOM 0 HG LEU A 15 1.859 0.931 4.590 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.048 2.526 4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.474 2.815 3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.049 1.988 2.388 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.535 0.230 4.800 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.508 -0.337 3.114 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.497 -1.145 4.340 1.00 0.00 H new ATOM 255 N ALA A 16 3.347 -0.081 -0.189 1.00 0.00 N ATOM 256 CA ALA A 16 4.323 -0.709 -1.055 1.00 0.00 C ATOM 257 C ALA A 16 5.008 0.350 -1.896 1.00 0.00 C ATOM 258 O ALA A 16 6.165 0.214 -2.266 1.00 0.00 O ATOM 259 CB ALA A 16 3.645 -1.738 -1.956 1.00 0.00 C ATOM 0 H ALA A 16 2.375 -0.264 -0.438 1.00 0.00 H new ATOM 0 HA ALA A 16 5.067 -1.221 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.390 -2.203 -2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.170 -2.503 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.891 -1.244 -2.569 1.00 0.00 H new ATOM 265 N LEU A 17 4.270 1.403 -2.193 1.00 0.00 N ATOM 266 CA LEU A 17 4.789 2.495 -3.002 1.00 0.00 C ATOM 267 C LEU A 17 6.048 3.071 -2.395 1.00 0.00 C ATOM 268 O LEU A 17 7.051 3.258 -3.088 1.00 0.00 O ATOM 269 CB LEU A 17 3.706 3.577 -3.176 1.00 0.00 C ATOM 270 CG LEU A 17 4.080 4.892 -2.471 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.132 5.649 -3.288 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.830 5.768 -2.338 1.00 0.00 C ATOM 0 H LEU A 17 3.305 1.527 -1.886 1.00 0.00 H new ATOM 0 HA LEU A 17 5.053 2.108 -3.986 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.552 3.767 -4.238 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.760 3.209 -2.778 1.00 0.00 H new ATOM 0 HG LEU A 17 4.485 4.662 -1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.389 6.578 -2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.025 5.033 -3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.732 5.875 -4.276 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.091 6.701 -1.839 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.431 5.986 -3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.077 5.241 -1.752 1.00 0.00 H new ATOM 284 N HIS A 18 6.009 3.341 -1.109 1.00 0.00 N ATOM 285 CA HIS A 18 7.192 3.886 -0.465 1.00 0.00 C ATOM 286 C HIS A 18 8.152 2.766 -0.199 1.00 0.00 C ATOM 287 O HIS A 18 9.338 2.852 -0.524 1.00 0.00 O ATOM 288 CB HIS A 18 6.836 4.615 0.812 1.00 0.00 C ATOM 289 CG HIS A 18 6.308 3.674 1.841 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.035 3.256 2.107 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.123 3.061 2.776 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.047 2.395 3.201 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.333 2.313 3.566 1.00 0.00 N flip ATOM 0 H HIS A 18 5.202 3.200 -0.502 1.00 0.00 H new ATOM 0 HA HIS A 18 7.659 4.617 -1.125 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.717 5.125 1.200 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.091 5.382 0.600 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.204 3.532 1.585 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.195 3.164 2.856 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.202 1.900 3.657 1.00 0.00 H new ATOM 302 N LEU A 19 7.614 1.693 0.338 1.00 0.00 N ATOM 303 CA LEU A 19 8.420 0.512 0.581 1.00 0.00 C ATOM 304 C LEU A 19 9.180 0.223 -0.694 1.00 0.00 C ATOM 305 O LEU A 19 10.330 -0.214 -0.678 1.00 0.00 O ATOM 306 CB LEU A 19 7.533 -0.691 0.913 1.00 0.00 C ATOM 307 CG LEU A 19 7.939 -1.300 2.251 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.453 -1.534 2.295 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.533 -0.355 3.376 1.00 0.00 C ATOM 0 H LEU A 19 6.635 1.611 0.612 1.00 0.00 H new ATOM 0 HA LEU A 19 9.091 0.684 1.423 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.489 -0.381 0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.616 -1.440 0.126 1.00 0.00 H new ATOM 0 HG LEU A 19 7.435 -2.259 2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.726 -1.969 3.256 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.739 -2.216 1.494 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.972 -0.584 2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.821 -0.786 4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.034 0.604 3.244 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.453 -0.207 3.355 1.00 0.00 H new ATOM 321 N ALA A 20 8.509 0.507 -1.800 1.00 0.00 N ATOM 322 CA ALA A 20 9.105 0.308 -3.120 1.00 0.00 C ATOM 323 C ALA A 20 10.227 1.301 -3.301 1.00 0.00 C ATOM 324 O ALA A 20 11.382 0.938 -3.528 1.00 0.00 O ATOM 325 CB ALA A 20 8.069 0.520 -4.224 1.00 0.00 C ATOM 0 H ALA A 20 7.557 0.874 -1.814 1.00 0.00 H new ATOM 0 HA ALA A 20 9.479 -0.713 -3.187 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.537 0.366 -5.196 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.252 -0.191 -4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.678 1.536 -4.166 1.00 0.00 H new ATOM 331 N LEU A 21 9.871 2.565 -3.174 1.00 0.00 N ATOM 332 CA LEU A 21 10.851 3.634 -3.294 1.00 0.00 C ATOM 333 C LEU A 21 12.043 3.293 -2.421 1.00 0.00 C ATOM 334 O LEU A 21 13.191 3.361 -2.851 1.00 0.00 O ATOM 335 CB LEU A 21 10.249 4.970 -2.848 1.00 0.00 C ATOM 336 CG LEU A 21 10.475 6.034 -3.928 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.818 7.345 -3.488 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.980 6.267 -4.123 1.00 0.00 C ATOM 0 H LEU A 21 8.918 2.878 -2.989 1.00 0.00 H new ATOM 0 HA LEU A 21 11.159 3.730 -4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.182 4.852 -2.659 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.705 5.289 -1.911 1.00 0.00 H new ATOM 0 HG LEU A 21 10.037 5.693 -4.866 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.976 8.106 -4.253 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.749 7.187 -3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.261 7.677 -2.549 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.134 7.024 -4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.420 6.607 -3.185 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.456 5.336 -4.430 1.00 0.00 H new ATOM 350 N ALA A 22 11.741 2.892 -1.196 1.00 0.00 N ATOM 351 CA ALA A 22 12.780 2.500 -0.255 1.00 0.00 C ATOM 352 C ALA A 22 13.550 1.326 -0.826 1.00 0.00 C ATOM 353 O ALA A 22 14.773 1.340 -0.889 1.00 0.00 O ATOM 354 CB ALA A 22 12.163 2.105 1.090 1.00 0.00 C ATOM 0 H ALA A 22 10.791 2.829 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 22 13.452 3.343 -0.095 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.954 1.815 1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.614 2.952 1.501 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.482 1.267 0.945 1.00 0.00 H new ATOM 360 N LEU A 23 12.806 0.324 -1.263 1.00 0.00 N ATOM 361 CA LEU A 23 13.396 -0.868 -1.860 1.00 0.00 C ATOM 362 C LEU A 23 14.394 -0.472 -2.932 1.00 0.00 C ATOM 363 O LEU A 23 15.417 -1.126 -3.132 1.00 0.00 O ATOM 364 CB LEU A 23 12.302 -1.727 -2.504 1.00 0.00 C ATOM 365 CG LEU A 23 12.278 -3.120 -1.867 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.594 -3.839 -2.166 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.094 -2.991 -0.353 1.00 0.00 C ATOM 0 H LEU A 23 11.787 0.310 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 23 13.899 -1.434 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.332 -1.246 -2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.481 -1.813 -3.576 1.00 0.00 H new ATOM 0 HG LEU A 23 11.449 -3.694 -2.281 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.578 -4.830 -1.713 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.719 -3.935 -3.245 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.424 -3.265 -1.754 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.077 -3.983 0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.920 -2.416 0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.154 -2.481 -0.143 1.00 0.00 H new