USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 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 14 LYS NZ :NH3+ 133:sc= -0.445! (180deg=-0.833) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -1.03 K(o=-1.5,f=-9.1) USER MOD Single : A 11 HIS : no HD1:sc= -3.37! C(o=-3.4!,f=-4.4!) USER MOD Single : A 15 HIS : no HD1:sc= -0.491 X(o=-0.49,f=-0.83) USER MOD Single : A 22 ASN : amide:sc= -0.107 K(o=-0.11,f=-0.81) USER MOD Single : A 23 HIS : no HD1:sc= -0.948 X(o=-0.95,f=-1.4) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.566 14.581 -0.346 1.00 0.00 N ATOM 138 CA ARG A 10 50.274 14.573 -1.038 1.00 0.00 C ATOM 139 C ARG A 10 50.029 13.215 -1.682 1.00 0.00 C ATOM 140 O ARG A 10 49.056 13.031 -2.415 1.00 0.00 O ATOM 141 CB ARG A 10 50.249 15.658 -2.119 1.00 0.00 C ATOM 142 CG ARG A 10 50.518 17.024 -1.485 1.00 0.00 C ATOM 143 CD ARG A 10 50.422 18.110 -2.558 1.00 0.00 C ATOM 144 NE ARG A 10 50.720 19.438 -1.951 1.00 0.00 N ATOM 145 CZ ARG A 10 49.855 19.996 -1.148 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.627 20.189 -1.545 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.220 20.363 0.050 1.00 0.00 N ATOM 0 HA ARG A 10 49.490 14.771 -0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.001 15.445 -2.879 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.281 15.663 -2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.797 17.217 -0.691 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.507 17.036 -1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.124 17.902 -3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.424 18.115 -2.997 1.00 0.00 H new ATOM 0 HE ARG A 10 51.599 19.910 -2.163 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.343 19.904 -2.482 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.951 20.625 -0.918 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.181 20.214 0.359 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.545 20.799 0.678 1.00 0.00 H new ATOM 161 N HIS A 11 50.913 12.263 -1.397 1.00 0.00 N ATOM 162 CA HIS A 11 50.780 10.918 -1.948 1.00 0.00 C ATOM 163 C HIS A 11 51.481 9.916 -1.081 1.00 0.00 C ATOM 164 O HIS A 11 52.494 10.220 -0.454 1.00 0.00 O ATOM 165 CB HIS A 11 51.322 10.860 -3.378 1.00 0.00 C ATOM 166 CG HIS A 11 50.499 11.758 -4.261 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.148 11.544 -4.480 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.825 12.876 -4.989 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.713 12.510 -5.308 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.694 13.349 -5.649 1.00 0.00 N ATOM 0 H HIS A 11 51.723 12.396 -0.792 1.00 0.00 H new ATOM 0 HA HIS A 11 49.719 10.668 -1.973 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.366 11.172 -3.396 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.289 9.836 -3.750 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.808 13.320 -5.041 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.694 12.597 -5.655 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.629 14.162 -6.262 1.00 0.00 H new ATOM 178 N ALA A 12 50.871 8.729 -1.052 1.00 0.00 N ATOM 179 CA ALA A 12 51.313 7.584 -0.259 1.00 0.00 C ATOM 180 C ALA A 12 51.071 7.845 1.197 1.00 0.00 C ATOM 181 O ALA A 12 50.595 6.986 1.933 1.00 0.00 O ATOM 182 CB ALA A 12 52.700 7.421 -0.389 1.00 0.00 C ATOM 0 H ALA A 12 50.031 8.534 -1.597 1.00 0.00 H new ATOM 0 HA ALA A 12 50.767 6.708 -0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.023 6.566 0.205 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.950 7.251 -1.436 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.207 8.319 -0.036 1.00 0.00 H new ATOM 188 N ALA A 13 51.173 9.145 1.543 1.00 0.00 N ATOM 189 CA ALA A 13 50.652 9.516 2.802 1.00 0.00 C ATOM 190 C ALA A 13 49.207 9.129 2.480 1.00 0.00 C ATOM 191 O ALA A 13 48.271 9.230 3.273 1.00 0.00 O ATOM 192 CB ALA A 13 50.804 11.008 3.069 1.00 0.00 C ATOM 0 H ALA A 13 51.590 9.889 0.984 1.00 0.00 H new ATOM 0 HA ALA A 13 51.107 9.073 3.688 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.389 11.246 4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.860 11.276 3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.271 11.571 2.303 1.00 0.00 H new ATOM 198 N LYS A 14 49.148 8.596 1.194 1.00 0.00 N ATOM 199 CA LYS A 14 47.934 8.065 0.578 1.00 0.00 C ATOM 200 C LYS A 14 48.058 6.575 0.285 1.00 0.00 C ATOM 201 O LYS A 14 48.999 5.933 0.704 1.00 0.00 O ATOM 202 CB LYS A 14 47.827 8.747 -0.768 1.00 0.00 C ATOM 203 CG LYS A 14 46.420 8.600 -1.416 1.00 0.00 C ATOM 204 CD LYS A 14 46.013 9.906 -2.116 1.00 0.00 C ATOM 205 CE LYS A 14 44.746 9.671 -2.941 1.00 0.00 C ATOM 206 NZ LYS A 14 43.790 8.839 -2.156 1.00 0.00 N ATOM 0 H LYS A 14 49.964 8.540 0.585 1.00 0.00 H new ATOM 0 HA LYS A 14 47.086 8.230 1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.058 9.806 -0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.576 8.329 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.428 7.781 -2.136 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.686 8.345 -0.652 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.838 10.688 -1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.821 10.252 -2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.286 10.624 -3.201 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.996 9.172 -3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.841 9.262 -2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.760 7.878 -2.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.101 8.796 -1.164 1.00 0.00 H new ATOM 220 N HIS A 15 47.096 6.065 -0.497 1.00 0.00 N ATOM 221 CA HIS A 15 47.072 4.666 -0.928 1.00 0.00 C ATOM 222 C HIS A 15 47.630 3.741 0.133 1.00 0.00 C ATOM 223 O HIS A 15 48.040 2.624 -0.170 1.00 0.00 O ATOM 224 CB HIS A 15 47.891 4.509 -2.211 1.00 0.00 C ATOM 225 CG HIS A 15 47.368 5.454 -3.258 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.013 5.611 -3.502 1.00 0.00 N ATOM 227 CD2 HIS A 15 48.007 6.296 -4.135 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.880 6.516 -4.489 1.00 0.00 C ATOM 229 NE2 HIS A 15 47.065 6.965 -4.911 1.00 0.00 N ATOM 0 H HIS A 15 46.312 6.615 -0.848 1.00 0.00 H new ATOM 0 HA HIS A 15 46.032 4.392 -1.105 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.942 4.716 -2.012 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.831 3.482 -2.570 1.00 0.00 H new ATOM 0 HD2 HIS A 15 49.077 6.420 -4.211 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.931 6.840 -4.891 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.242 7.651 -5.645 1.00 0.00 H new ATOM 237 N ILE A 16 47.634 4.222 1.368 1.00 0.00 N ATOM 238 CA ILE A 16 48.137 3.469 2.483 1.00 0.00 C ATOM 239 C ILE A 16 48.200 4.348 3.679 1.00 0.00 C ATOM 240 O ILE A 16 47.706 4.025 4.759 1.00 0.00 O ATOM 241 CB ILE A 16 49.522 2.793 2.193 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.145 2.299 3.523 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.498 3.790 1.502 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.289 1.295 3.269 1.00 0.00 C ATOM 0 H ILE A 16 47.285 5.148 1.614 1.00 0.00 H new ATOM 0 HA ILE A 16 47.446 2.647 2.670 1.00 0.00 H new ATOM 0 HB ILE A 16 49.359 1.950 1.522 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.525 3.151 4.087 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.375 1.829 4.135 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.450 3.295 1.313 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.069 4.124 0.557 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.659 4.650 2.151 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.704 0.968 4.222 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.902 0.432 2.727 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.070 1.775 2.678 1.00 0.00 H new ATOM 256 N GLY A 17 48.720 5.485 3.436 1.00 0.00 N ATOM 257 CA GLY A 17 48.767 6.495 4.443 1.00 0.00 C ATOM 258 C GLY A 17 47.369 7.038 4.551 1.00 0.00 C ATOM 259 O GLY A 17 47.017 7.726 5.509 1.00 0.00 O ATOM 0 H GLY A 17 49.127 5.753 2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.100 6.081 5.395 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.472 7.282 4.174 1.00 0.00 H new ATOM 263 N HIS A 18 46.539 6.663 3.550 1.00 0.00 N ATOM 264 CA HIS A 18 45.133 7.065 3.550 1.00 0.00 C ATOM 265 C HIS A 18 44.348 5.993 4.304 1.00 0.00 C ATOM 266 O HIS A 18 43.341 6.280 4.950 1.00 0.00 O ATOM 267 CB HIS A 18 44.607 7.210 2.093 1.00 0.00 C ATOM 268 CG HIS A 18 44.512 8.668 1.697 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.644 9.106 0.709 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.160 9.792 2.150 1.00 0.00 C ATOM 271 CE1 HIS A 18 43.792 10.439 0.600 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.703 10.907 1.455 1.00 0.00 N ATOM 0 H HIS A 18 46.821 6.094 2.752 1.00 0.00 H new ATOM 0 HA HIS A 18 45.013 8.033 4.036 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.273 6.685 1.408 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.627 6.741 2.007 1.00 0.00 H new ATOM 0 HD2 HIS A 18 45.910 9.807 2.927 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.241 11.055 -0.095 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.001 11.875 1.574 1.00 0.00 H new ATOM 280 N ALA A 19 44.837 4.757 4.221 1.00 0.00 N ATOM 281 CA ALA A 19 44.184 3.646 4.912 1.00 0.00 C ATOM 282 C ALA A 19 45.051 2.394 4.857 1.00 0.00 C ATOM 283 O ALA A 19 45.552 1.921 5.878 1.00 0.00 O ATOM 284 CB ALA A 19 42.825 3.369 4.276 1.00 0.00 C ATOM 0 H ALA A 19 45.670 4.501 3.691 1.00 0.00 H new ATOM 0 HA ALA A 19 44.043 3.921 5.957 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.343 2.540 4.795 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.199 4.258 4.353 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.961 3.110 3.226 1.00 0.00 H new ATOM 290 N ALA A 20 45.212 1.868 3.657 1.00 0.00 N ATOM 291 CA ALA A 20 46.007 0.670 3.441 1.00 0.00 C ATOM 292 C ALA A 20 46.157 0.458 1.945 1.00 0.00 C ATOM 293 O ALA A 20 47.068 -0.229 1.484 1.00 0.00 O ATOM 294 CB ALA A 20 45.325 -0.532 4.077 1.00 0.00 C ATOM 0 H ALA A 20 44.799 2.255 2.808 1.00 0.00 H new ATOM 0 HA ALA A 20 46.989 0.786 3.900 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.929 -1.424 3.909 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.216 -0.364 5.148 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.341 -0.671 3.630 1.00 0.00 H new ATOM 300 N VAL A 21 45.240 1.070 1.195 1.00 0.00 N ATOM 301 CA VAL A 21 45.239 0.972 -0.262 1.00 0.00 C ATOM 302 C VAL A 21 44.589 2.214 -0.875 1.00 0.00 C ATOM 303 O VAL A 21 44.794 2.494 -2.052 1.00 0.00 O ATOM 304 CB VAL A 21 44.456 -0.273 -0.736 1.00 0.00 C ATOM 305 CG1 VAL A 21 44.484 -0.343 -2.270 1.00 0.00 C ATOM 306 CG2 VAL A 21 45.098 -1.539 -0.149 1.00 0.00 C ATOM 0 H VAL A 21 44.486 1.641 1.576 1.00 0.00 H new ATOM 0 HA VAL A 21 46.277 0.890 -0.586 1.00 0.00 H new ATOM 0 HB VAL A 21 43.423 -0.203 -0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.932 -1.221 -2.604 1.00 0.00 H new ATOM 0 HG12 VAL A 21 44.024 0.554 -2.684 1.00 0.00 H new ATOM 0 HG13 VAL A 21 45.517 -0.412 -2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 21 44.545 -2.416 -0.484 1.00 0.00 H new ATOM 0 HG22 VAL A 21 46.132 -1.612 -0.485 1.00 0.00 H new ATOM 0 HG23 VAL A 21 45.073 -1.488 0.940 1.00 0.00 H new ATOM 316 N ASN A 22 43.818 2.952 -0.060 1.00 0.00 N ATOM 317 CA ASN A 22 43.128 4.171 -0.519 1.00 0.00 C ATOM 318 C ASN A 22 42.063 4.590 0.500 1.00 0.00 C ATOM 319 O ASN A 22 41.853 5.778 0.740 1.00 0.00 O ATOM 320 CB ASN A 22 42.453 3.927 -1.889 1.00 0.00 C ATOM 321 CG ASN A 22 41.405 5.010 -2.186 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.635 6.178 -1.942 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.259 4.666 -2.706 1.00 0.00 N ATOM 0 H ASN A 22 43.656 2.726 0.921 1.00 0.00 H new ATOM 0 HA ASN A 22 43.868 4.965 -0.620 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.208 3.921 -2.675 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.979 2.945 -1.895 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.556 5.377 -2.908 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.066 3.686 -2.911 1.00 0.00 H new ATOM 330 N HIS A 23 41.382 3.606 1.072 1.00 0.00 N ATOM 331 CA HIS A 23 40.324 3.884 2.037 1.00 0.00 C ATOM 332 C HIS A 23 39.869 2.601 2.725 1.00 0.00 C ATOM 333 O HIS A 23 38.730 2.501 3.180 1.00 0.00 O ATOM 334 CB HIS A 23 39.133 4.528 1.325 1.00 0.00 C ATOM 335 CG HIS A 23 38.117 4.969 2.342 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.858 4.396 2.426 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.158 5.926 3.325 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.199 5.008 3.427 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.947 5.948 4.010 1.00 0.00 N ATOM 0 H HIS A 23 41.540 2.615 0.887 1.00 0.00 H new ATOM 0 HA HIS A 23 40.716 4.566 2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.467 5.382 0.735 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.683 3.818 0.631 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.003 6.565 3.535 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.188 4.768 3.723 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.687 6.552 4.790 1.00 0.00 H new ATOM 347 N TYR A 24 40.762 1.619 2.792 1.00 0.00 N ATOM 348 CA TYR A 24 40.437 0.342 3.423 1.00 0.00 C ATOM 349 C TYR A 24 39.803 0.562 4.794 1.00 0.00 C ATOM 350 O TYR A 24 39.207 -0.350 5.366 1.00 0.00 O ATOM 351 CB TYR A 24 41.704 -0.503 3.575 1.00 0.00 C ATOM 352 CG TYR A 24 41.332 -1.913 3.973 1.00 0.00 C ATOM 353 CD1 TYR A 24 41.039 -2.871 2.977 1.00 0.00 C ATOM 354 CD2 TYR A 24 41.277 -2.272 5.337 1.00 0.00 C ATOM 355 CE1 TYR A 24 40.690 -4.189 3.347 1.00 0.00 C ATOM 356 CE2 TYR A 24 40.928 -3.590 5.707 1.00 0.00 C ATOM 357 CZ TYR A 24 40.635 -4.549 4.712 1.00 0.00 C ATOM 358 OH TYR A 24 40.292 -5.836 5.073 1.00 0.00 O ATOM 0 H TYR A 24 41.710 1.680 2.421 1.00 0.00 H new ATOM 0 HA TYR A 24 39.723 -0.182 2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 24 42.260 -0.514 2.637 1.00 0.00 H new ATOM 0 HB3 TYR A 24 42.358 -0.063 4.328 1.00 0.00 H new ATOM 0 HD1 TYR A 24 41.082 -2.596 1.933 1.00 0.00 H new ATOM 0 HD2 TYR A 24 41.502 -1.539 6.098 1.00 0.00 H new ATOM 0 HE1 TYR A 24 40.465 -4.922 2.586 1.00 0.00 H new ATOM 0 HE2 TYR A 24 40.885 -3.864 6.751 1.00 0.00 H new ATOM 0 HH TYR A 24 40.303 -5.916 6.050 1.00 0.00 H new ATOM 368 N LEU A 25 39.936 1.777 5.315 1.00 0.00 N ATOM 369 CA LEU A 25 39.373 2.103 6.619 1.00 0.00 C ATOM 370 C LEU A 25 37.869 1.833 6.629 1.00 0.00 C ATOM 371 O LEU A 25 37.211 1.897 5.590 1.00 0.00 O ATOM 372 CB LEU A 25 39.655 3.579 6.947 1.00 0.00 C ATOM 373 CG LEU A 25 38.905 4.020 8.218 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.169 3.035 9.367 1.00 0.00 C ATOM 375 CD2 LEU A 25 39.391 5.417 8.619 1.00 0.00 C ATOM 0 H LEU A 25 40.425 2.547 4.858 1.00 0.00 H new ATOM 0 HA LEU A 25 39.839 1.474 7.378 1.00 0.00 H new ATOM 0 HB2 LEU A 25 40.726 3.726 7.084 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.353 4.205 6.107 1.00 0.00 H new ATOM 0 HG LEU A 25 37.834 4.037 8.016 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.632 3.362 10.257 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.826 2.041 9.080 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.237 3.002 9.580 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.867 5.740 9.518 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.463 5.387 8.815 1.00 0.00 H new ATOM 0 HD23 LEU A 25 39.189 6.119 7.810 1.00 0.00 H new