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=-0.059) USER MOD Single : A 14 HIS : no HD1:sc= -2.61! C(o=-2.6!,f=-5.2!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -6.5! C(o=-8.3!,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -4.786 -1.324 -3.172 1.00 0.00 N ATOM 154 CA HIS A 10 -3.852 -0.228 -3.444 1.00 0.00 C ATOM 155 C HIS A 10 -3.403 0.346 -2.124 1.00 0.00 C ATOM 156 O HIS A 10 -2.252 0.731 -1.932 1.00 0.00 O ATOM 157 CB HIS A 10 -4.548 0.861 -4.244 1.00 0.00 C ATOM 158 CG HIS A 10 -4.151 0.767 -5.693 1.00 0.00 C ATOM 159 ND1 HIS A 10 -2.986 1.343 -6.179 1.00 0.00 N ATOM 160 CD2 HIS A 10 -4.748 0.161 -6.772 1.00 0.00 C ATOM 161 CE1 HIS A 10 -2.919 1.070 -7.496 1.00 0.00 C ATOM 162 NE2 HIS A 10 -3.967 0.353 -7.910 1.00 0.00 N ATOM 0 HA HIS A 10 -3.001 -0.601 -4.014 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.629 0.761 -4.147 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.282 1.841 -3.848 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.681 -0.382 -6.743 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.114 1.392 -8.140 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.155 0.018 -8.855 1.00 0.00 H new ATOM 171 N HIS A 11 -4.347 0.342 -1.210 1.00 0.00 N ATOM 172 CA HIS A 11 -4.124 0.787 0.142 1.00 0.00 C ATOM 173 C HIS A 11 -2.756 0.322 0.598 1.00 0.00 C ATOM 174 O HIS A 11 -1.945 1.080 1.132 1.00 0.00 O ATOM 175 CB HIS A 11 -5.190 0.126 1.005 1.00 0.00 C ATOM 176 CG HIS A 11 -6.305 1.096 1.287 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.135 2.225 2.075 1.00 0.00 N ATOM 178 CD2 HIS A 11 -7.618 1.104 0.901 1.00 0.00 C ATOM 179 CE1 HIS A 11 -7.322 2.856 2.137 1.00 0.00 C ATOM 180 NE2 HIS A 11 -8.261 2.214 1.439 1.00 0.00 N ATOM 0 H HIS A 11 -5.300 0.026 -1.389 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.174 1.873 0.215 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.584 -0.755 0.498 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.750 -0.216 1.942 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -8.085 0.360 0.273 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.494 3.771 2.685 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.239 2.480 1.325 1.00 0.00 H new ATOM 189 N LEU A 12 -2.513 -0.939 0.332 1.00 0.00 N ATOM 190 CA LEU A 12 -1.250 -1.560 0.670 1.00 0.00 C ATOM 191 C LEU A 12 -0.213 -1.114 -0.329 1.00 0.00 C ATOM 192 O LEU A 12 0.880 -0.682 0.033 1.00 0.00 O ATOM 193 CB LEU A 12 -1.393 -3.083 0.628 1.00 0.00 C ATOM 194 CG LEU A 12 -2.527 -3.517 1.567 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.374 -4.608 0.899 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.930 -4.064 2.867 1.00 0.00 C ATOM 0 H LEU A 12 -3.180 -1.563 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.947 -1.266 1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.604 -3.411 -0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.457 -3.555 0.928 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.159 -2.656 1.784 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.176 -4.910 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.803 -4.221 -0.025 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.746 -5.470 0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.734 -4.373 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.295 -4.921 2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.336 -3.288 3.349 1.00 0.00 H new ATOM 208 N ALA A 13 -0.590 -1.191 -1.593 1.00 0.00 N ATOM 209 CA ALA A 13 0.290 -0.764 -2.675 1.00 0.00 C ATOM 210 C ALA A 13 0.870 0.599 -2.332 1.00 0.00 C ATOM 211 O ALA A 13 2.011 0.909 -2.661 1.00 0.00 O ATOM 212 CB ALA A 13 -0.481 -0.681 -4.000 1.00 0.00 C ATOM 0 H ALA A 13 -1.497 -1.544 -1.899 1.00 0.00 H new ATOM 0 HA ALA A 13 1.092 -1.493 -2.791 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.194 -0.361 -4.794 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.890 -1.661 -4.245 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.295 0.038 -3.903 1.00 0.00 H new ATOM 218 N HIS A 14 0.071 1.395 -1.641 1.00 0.00 N ATOM 219 CA HIS A 14 0.485 2.723 -1.216 1.00 0.00 C ATOM 220 C HIS A 14 1.622 2.594 -0.221 1.00 0.00 C ATOM 221 O HIS A 14 2.724 3.115 -0.425 1.00 0.00 O ATOM 222 CB HIS A 14 -0.716 3.434 -0.597 1.00 0.00 C ATOM 223 CG HIS A 14 -0.300 4.369 0.499 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.573 5.425 0.291 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.648 4.426 1.825 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.719 6.065 1.467 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.001 5.494 2.436 1.00 0.00 N ATOM 0 H HIS A 14 -0.876 1.142 -1.360 1.00 0.00 H new ATOM 0 HA HIS A 14 0.839 3.310 -2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.247 3.991 -1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.412 2.695 -0.201 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.323 3.744 2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.343 6.935 1.609 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.063 5.780 3.413 1.00 0.00 H new ATOM 236 N LEU A 15 1.366 1.843 0.828 1.00 0.00 N ATOM 237 CA LEU A 15 2.402 1.596 1.813 1.00 0.00 C ATOM 238 C LEU A 15 3.532 0.916 1.101 1.00 0.00 C ATOM 239 O LEU A 15 4.705 1.086 1.411 1.00 0.00 O ATOM 240 CB LEU A 15 1.890 0.655 2.904 1.00 0.00 C ATOM 241 CG LEU A 15 1.001 1.392 3.906 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.334 2.884 3.928 1.00 0.00 C ATOM 243 CD2 LEU A 15 -0.467 1.207 3.519 1.00 0.00 C ATOM 0 H LEU A 15 0.468 1.399 1.021 1.00 0.00 H new ATOM 0 HA LEU A 15 2.710 2.535 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.328 -0.161 2.449 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.735 0.207 3.426 1.00 0.00 H new ATOM 0 HG LEU A 15 1.179 0.978 4.898 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.690 3.390 4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.377 3.020 4.216 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.173 3.307 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.101 1.732 4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.634 1.611 2.520 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.714 0.145 3.527 1.00 0.00 H new ATOM 255 N ALA A 16 3.142 0.148 0.128 1.00 0.00 N ATOM 256 CA ALA A 16 4.107 -0.580 -0.674 1.00 0.00 C ATOM 257 C ALA A 16 4.865 0.390 -1.564 1.00 0.00 C ATOM 258 O ALA A 16 5.998 0.132 -1.953 1.00 0.00 O ATOM 259 CB ALA A 16 3.403 -1.625 -1.538 1.00 0.00 C ATOM 0 H ALA A 16 2.168 0.003 -0.137 1.00 0.00 H new ATOM 0 HA ALA A 16 4.805 -1.088 -0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.141 -2.162 -2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.872 -2.329 -0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.693 -1.131 -2.201 1.00 0.00 H new ATOM 265 N LEU A 17 4.209 1.494 -1.886 1.00 0.00 N ATOM 266 CA LEU A 17 4.786 2.522 -2.748 1.00 0.00 C ATOM 267 C LEU A 17 6.052 3.103 -2.151 1.00 0.00 C ATOM 268 O LEU A 17 7.079 3.204 -2.822 1.00 0.00 O ATOM 269 CB LEU A 17 3.738 3.624 -3.007 1.00 0.00 C ATOM 270 CG LEU A 17 4.076 4.937 -2.278 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.226 5.662 -2.986 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.839 5.839 -2.289 1.00 0.00 C ATOM 0 H LEU A 17 3.266 1.705 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 17 5.064 2.064 -3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.671 3.813 -4.078 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.758 3.273 -2.683 1.00 0.00 H new ATOM 0 HG LEU A 17 4.377 4.710 -1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.452 6.588 -2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.109 5.023 -2.993 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.935 5.891 -4.011 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.065 6.773 -1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.553 6.051 -3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.017 5.335 -1.781 1.00 0.00 H new ATOM 284 N HIS A 18 5.988 3.486 -0.892 1.00 0.00 N ATOM 285 CA HIS A 18 7.176 4.054 -0.264 1.00 0.00 C ATOM 286 C HIS A 18 8.156 2.952 0.028 1.00 0.00 C ATOM 287 O HIS A 18 9.356 3.070 -0.245 1.00 0.00 O ATOM 288 CB HIS A 18 6.823 4.826 0.990 1.00 0.00 C ATOM 289 CG HIS A 18 6.339 3.925 2.078 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.105 3.393 2.316 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.143 3.523 3.132 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.127 2.672 3.509 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.381 2.785 3.961 1.00 0.00 N flip ATOM 0 H HIS A 18 5.162 3.421 -0.297 1.00 0.00 H new ATOM 0 HA HIS A 18 7.635 4.765 -0.951 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.698 5.377 1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.054 5.563 0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.189 3.758 3.264 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.309 2.138 3.969 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.718 2.364 4.827 1.00 0.00 H new ATOM 302 N LEU A 19 7.631 1.859 0.529 1.00 0.00 N ATOM 303 CA LEU A 19 8.467 0.699 0.793 1.00 0.00 C ATOM 304 C LEU A 19 9.106 0.295 -0.517 1.00 0.00 C ATOM 305 O LEU A 19 10.203 -0.263 -0.563 1.00 0.00 O ATOM 306 CB LEU A 19 7.629 -0.466 1.309 1.00 0.00 C ATOM 307 CG LEU A 19 7.000 -0.088 2.639 1.00 0.00 C ATOM 308 CD1 LEU A 19 5.929 -1.116 2.999 1.00 0.00 C ATOM 309 CD2 LEU A 19 8.087 -0.060 3.710 1.00 0.00 C ATOM 0 H LEU A 19 6.645 1.743 0.761 1.00 0.00 H new ATOM 0 HA LEU A 19 9.214 0.947 1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.853 -0.718 0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.253 -1.352 1.428 1.00 0.00 H new ATOM 0 HG LEU A 19 6.537 0.896 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.474 -0.849 3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.163 -1.130 2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.384 -2.103 3.078 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.646 0.211 4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.547 -1.045 3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.845 0.675 3.439 1.00 0.00 H new ATOM 321 N ALA A 20 8.387 0.603 -1.584 1.00 0.00 N ATOM 322 CA ALA A 20 8.859 0.296 -2.935 1.00 0.00 C ATOM 323 C ALA A 20 10.048 1.169 -3.250 1.00 0.00 C ATOM 324 O ALA A 20 11.145 0.683 -3.523 1.00 0.00 O ATOM 325 CB ALA A 20 7.763 0.544 -3.976 1.00 0.00 C ATOM 0 H ALA A 20 7.478 1.063 -1.547 1.00 0.00 H new ATOM 0 HA ALA A 20 9.136 -0.758 -2.973 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.144 0.307 -4.969 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.903 -0.089 -3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.461 1.591 -3.944 1.00 0.00 H new ATOM 331 N LEU A 21 9.818 2.466 -3.194 1.00 0.00 N ATOM 332 CA LEU A 21 10.876 3.429 -3.454 1.00 0.00 C ATOM 333 C LEU A 21 12.099 3.049 -2.651 1.00 0.00 C ATOM 334 O LEU A 21 13.201 2.951 -3.182 1.00 0.00 O ATOM 335 CB LEU A 21 10.421 4.838 -3.066 1.00 0.00 C ATOM 336 CG LEU A 21 11.370 5.874 -3.678 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.217 5.881 -5.205 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.032 7.263 -3.129 1.00 0.00 C ATOM 0 H LEU A 21 8.912 2.879 -2.972 1.00 0.00 H new ATOM 0 HA LEU A 21 11.114 3.421 -4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.403 5.011 -3.416 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.407 4.940 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 21 12.397 5.617 -3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.894 6.619 -5.635 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.459 4.894 -5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.190 6.135 -5.467 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.707 8.000 -3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.004 7.516 -3.387 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.145 7.263 -2.045 1.00 0.00 H new ATOM 350 N ALA A 22 11.877 2.821 -1.371 1.00 0.00 N ATOM 351 CA ALA A 22 12.953 2.427 -0.470 1.00 0.00 C ATOM 352 C ALA A 22 13.629 1.165 -0.985 1.00 0.00 C ATOM 353 O ALA A 22 14.839 0.989 -0.843 1.00 0.00 O ATOM 354 CB ALA A 22 12.401 2.185 0.934 1.00 0.00 C ATOM 0 H ALA A 22 10.962 2.901 -0.927 1.00 0.00 H new ATOM 0 HA ALA A 22 13.687 3.231 -0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.213 1.891 1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.940 3.100 1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.655 1.391 0.900 1.00 0.00 H new ATOM 360 N LEU A 23 12.838 0.294 -1.588 1.00 0.00 N ATOM 361 CA LEU A 23 13.363 -0.947 -2.135 1.00 0.00 C ATOM 362 C LEU A 23 14.433 -0.637 -3.165 1.00 0.00 C ATOM 363 O LEU A 23 15.521 -1.209 -3.137 1.00 0.00 O ATOM 364 CB LEU A 23 12.239 -1.765 -2.778 1.00 0.00 C ATOM 365 CG LEU A 23 12.415 -3.259 -2.466 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.772 -3.743 -2.984 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.332 -3.492 -0.952 1.00 0.00 C ATOM 0 H LEU A 23 11.834 0.422 -1.711 1.00 0.00 H new ATOM 0 HA LEU A 23 13.799 -1.533 -1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.273 -1.421 -2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.240 -1.610 -3.857 1.00 0.00 H new ATOM 0 HG LEU A 23 11.620 -3.818 -2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.890 -4.803 -2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.825 -3.592 -4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.569 -3.179 -2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.458 -4.554 -0.740 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.119 -2.927 -0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.360 -3.161 -0.586 1.00 0.00 H new