USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 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 11 HIS : no HD1:sc= -1.56 K(o=-7.1,f=-4.4!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -101:sc= -2.67! (180deg=-0.311) USER MOD Set 1.3: A 15 HIS : no HD1:sc= -2.89! K(o=-7.1!,f=-2.1) USER MOD Single : A 18 HIS : no HE2:sc= -1.99 K(o=-2,f=-3.3!) USER MOD Single : A 22 ASN : amide:sc= -1.58 K(o=-1.6,f=-0.54) USER MOD Single : A 23 HIS : no HD1:sc= -2.64! C(o=-2.6!,f=-4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.412 14.528 -0.387 1.00 0.00 N ATOM 138 CA ARG A 10 50.142 14.663 -1.110 1.00 0.00 C ATOM 139 C ARG A 10 49.779 13.360 -1.806 1.00 0.00 C ATOM 140 O ARG A 10 48.743 13.263 -2.462 1.00 0.00 O ATOM 141 CB ARG A 10 50.254 15.779 -2.152 1.00 0.00 C ATOM 142 CG ARG A 10 50.481 17.118 -1.447 1.00 0.00 C ATOM 143 CD ARG A 10 50.559 18.236 -2.489 1.00 0.00 C ATOM 144 NE ARG A 10 50.538 19.558 -1.802 1.00 0.00 N ATOM 145 CZ ARG A 10 51.606 19.993 -1.187 1.00 0.00 C ATOM 146 NH1 ARG A 10 51.732 19.821 0.100 1.00 0.00 N ATOM 147 NH2 ARG A 10 52.545 20.600 -1.861 1.00 0.00 N ATOM 0 HA ARG A 10 49.361 14.908 -0.390 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.078 15.572 -2.835 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.345 15.822 -2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.669 17.315 -0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.402 17.083 -0.865 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.470 18.135 -3.079 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.721 18.161 -3.182 1.00 0.00 H new ATOM 0 HE ARG A 10 49.689 20.124 -1.812 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.997 19.347 0.626 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.565 20.160 0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.445 20.735 -2.867 1.00 0.00 H new ATOM 0 HH22 ARG A 10 53.379 20.940 -1.381 1.00 0.00 H new ATOM 161 N HIS A 11 50.634 12.357 -1.652 1.00 0.00 N ATOM 162 CA HIS A 11 50.386 11.059 -2.265 1.00 0.00 C ATOM 163 C HIS A 11 51.172 9.988 -1.572 1.00 0.00 C ATOM 164 O HIS A 11 52.288 10.219 -1.110 1.00 0.00 O ATOM 165 CB HIS A 11 50.720 11.089 -3.758 1.00 0.00 C ATOM 166 CG HIS A 11 50.301 9.793 -4.394 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.022 8.620 -4.226 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.241 9.468 -5.204 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.393 7.655 -4.920 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.300 8.118 -5.536 1.00 0.00 N ATOM 0 H HIS A 11 51.498 12.416 -1.113 1.00 0.00 H new ATOM 0 HA HIS A 11 49.325 10.832 -2.158 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.209 11.924 -4.239 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.789 11.246 -3.899 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.477 10.156 -5.534 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.730 6.630 -4.973 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.650 7.595 -6.122 1.00 0.00 H new ATOM 178 N ALA A 12 50.517 8.830 -1.489 1.00 0.00 N ATOM 179 CA ALA A 12 51.025 7.634 -0.827 1.00 0.00 C ATOM 180 C ALA A 12 51.018 7.836 0.656 1.00 0.00 C ATOM 181 O ALA A 12 50.621 6.962 1.423 1.00 0.00 O ATOM 182 CB ALA A 12 52.369 7.425 -1.172 1.00 0.00 C ATOM 0 H ALA A 12 49.590 8.697 -1.894 1.00 0.00 H new ATOM 0 HA ALA A 12 50.397 6.796 -1.129 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.738 6.529 -0.672 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.452 7.298 -2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.962 8.285 -0.861 1.00 0.00 H new ATOM 188 N ALA A 13 51.228 9.118 1.034 1.00 0.00 N ATOM 189 CA ALA A 13 50.920 9.451 2.370 1.00 0.00 C ATOM 190 C ALA A 13 49.430 9.134 2.261 1.00 0.00 C ATOM 191 O ALA A 13 48.630 9.241 3.191 1.00 0.00 O ATOM 192 CB ALA A 13 51.178 10.923 2.668 1.00 0.00 C ATOM 0 H ALA A 13 51.588 9.870 0.447 1.00 0.00 H new ATOM 0 HA ALA A 13 51.483 8.951 3.158 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.927 11.133 3.708 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.230 11.150 2.496 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.562 11.540 2.014 1.00 0.00 H new ATOM 198 N LYS A 14 49.151 8.651 0.986 1.00 0.00 N ATOM 199 CA LYS A 14 47.835 8.190 0.552 1.00 0.00 C ATOM 200 C LYS A 14 47.844 6.713 0.192 1.00 0.00 C ATOM 201 O LYS A 14 48.812 6.016 0.408 1.00 0.00 O ATOM 202 CB LYS A 14 47.546 8.934 -0.735 1.00 0.00 C ATOM 203 CG LYS A 14 46.050 8.870 -1.159 1.00 0.00 C ATOM 204 CD LYS A 14 45.602 10.215 -1.750 1.00 0.00 C ATOM 205 CE LYS A 14 44.165 10.094 -2.262 1.00 0.00 C ATOM 206 NZ LYS A 14 44.142 9.245 -3.487 1.00 0.00 N ATOM 0 H LYS A 14 49.860 8.585 0.256 1.00 0.00 H new ATOM 0 HA LYS A 14 47.111 8.356 1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.839 9.977 -0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.161 8.518 -1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.907 8.077 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.432 8.621 -0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.665 10.996 -0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.266 10.506 -2.564 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.529 9.657 -1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.763 11.082 -2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.080 9.852 -4.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.013 8.678 -3.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.318 8.612 -3.455 1.00 0.00 H new ATOM 220 N HIS A 15 46.738 6.284 -0.422 1.00 0.00 N ATOM 221 CA HIS A 15 46.562 4.911 -0.895 1.00 0.00 C ATOM 222 C HIS A 15 47.269 3.911 0.002 1.00 0.00 C ATOM 223 O HIS A 15 47.580 2.807 -0.432 1.00 0.00 O ATOM 224 CB HIS A 15 47.105 4.786 -2.320 1.00 0.00 C ATOM 225 CG HIS A 15 46.264 5.613 -3.255 1.00 0.00 C ATOM 226 ND1 HIS A 15 44.890 5.721 -3.113 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.588 6.377 -4.350 1.00 0.00 C ATOM 228 CE1 HIS A 15 44.441 6.523 -4.095 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.435 6.951 -4.878 1.00 0.00 N ATOM 0 H HIS A 15 45.935 6.885 -0.605 1.00 0.00 H new ATOM 0 HA HIS A 15 45.496 4.686 -0.876 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.142 5.120 -2.355 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.096 3.742 -2.633 1.00 0.00 H new ATOM 0 HD2 HIS A 15 47.585 6.512 -4.742 1.00 0.00 H new ATOM 0 HE1 HIS A 15 43.403 6.789 -4.234 1.00 0.00 H new ATOM 0 HE2 HIS A 15 45.364 7.566 -5.689 1.00 0.00 H new ATOM 237 N ILE A 16 47.515 4.318 1.247 1.00 0.00 N ATOM 238 CA ILE A 16 48.191 3.487 2.217 1.00 0.00 C ATOM 239 C ILE A 16 48.535 4.308 3.409 1.00 0.00 C ATOM 240 O ILE A 16 48.373 3.900 4.553 1.00 0.00 O ATOM 241 CB ILE A 16 49.450 2.777 1.632 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.285 2.139 2.769 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.331 3.787 0.850 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.390 1.212 2.203 1.00 0.00 C ATOM 0 H ILE A 16 47.247 5.236 1.602 1.00 0.00 H new ATOM 0 HA ILE A 16 47.511 2.687 2.509 1.00 0.00 H new ATOM 0 HB ILE A 16 49.113 1.996 0.951 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.740 2.924 3.374 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.630 1.568 3.428 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.205 3.273 0.449 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.754 4.215 0.030 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.654 4.583 1.521 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.959 0.779 3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.932 0.414 1.620 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.058 1.790 1.565 1.00 0.00 H new ATOM 256 N GLY A 17 48.896 5.497 3.125 1.00 0.00 N ATOM 257 CA GLY A 17 49.135 6.448 4.162 1.00 0.00 C ATOM 258 C GLY A 17 47.775 6.994 4.502 1.00 0.00 C ATOM 259 O GLY A 17 47.580 7.657 5.521 1.00 0.00 O ATOM 0 H GLY A 17 49.037 5.848 2.178 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.601 5.980 5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.806 7.239 3.827 1.00 0.00 H new ATOM 263 N HIS A 18 46.800 6.661 3.618 1.00 0.00 N ATOM 264 CA HIS A 18 45.412 7.079 3.819 1.00 0.00 C ATOM 265 C HIS A 18 44.646 5.993 4.583 1.00 0.00 C ATOM 266 O HIS A 18 43.783 6.310 5.400 1.00 0.00 O ATOM 267 CB HIS A 18 44.724 7.361 2.454 1.00 0.00 C ATOM 268 CG HIS A 18 44.652 8.849 2.194 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.597 9.732 2.690 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.751 9.616 1.497 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.248 10.968 2.290 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.129 10.954 1.559 1.00 0.00 N ATOM 0 H HIS A 18 46.958 6.111 2.774 1.00 0.00 H new ATOM 0 HA HIS A 18 45.405 7.999 4.404 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.279 6.872 1.653 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.720 6.937 2.452 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.410 9.489 3.256 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.881 9.238 0.980 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.804 11.862 2.530 1.00 0.00 H new ATOM 280 N ALA A 19 44.946 4.710 4.322 1.00 0.00 N ATOM 281 CA ALA A 19 44.221 3.635 5.035 1.00 0.00 C ATOM 282 C ALA A 19 45.047 2.362 5.174 1.00 0.00 C ATOM 283 O ALA A 19 44.491 1.271 5.296 1.00 0.00 O ATOM 284 CB ALA A 19 42.921 3.314 4.316 1.00 0.00 C ATOM 0 H ALA A 19 45.651 4.396 3.655 1.00 0.00 H new ATOM 0 HA ALA A 19 44.016 4.007 6.039 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.396 2.522 4.850 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.294 4.205 4.282 1.00 0.00 H new ATOM 0 HB3 ALA A 19 43.139 2.985 3.300 1.00 0.00 H new ATOM 290 N ALA A 20 46.362 2.500 5.169 1.00 0.00 N ATOM 291 CA ALA A 20 47.240 1.342 5.315 1.00 0.00 C ATOM 292 C ALA A 20 47.022 0.334 4.185 1.00 0.00 C ATOM 293 O ALA A 20 47.732 -0.669 4.105 1.00 0.00 O ATOM 294 CB ALA A 20 46.987 0.673 6.662 1.00 0.00 C ATOM 0 H ALA A 20 46.846 3.392 5.067 1.00 0.00 H new ATOM 0 HA ALA A 20 48.272 1.688 5.264 1.00 0.00 H new ATOM 0 HB1 ALA A 20 47.643 -0.191 6.768 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.188 1.383 7.464 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.948 0.348 6.717 1.00 0.00 H new ATOM 300 N VAL A 21 46.038 0.592 3.317 1.00 0.00 N ATOM 301 CA VAL A 21 45.745 -0.319 2.208 1.00 0.00 C ATOM 302 C VAL A 21 45.151 0.436 1.020 1.00 0.00 C ATOM 303 O VAL A 21 45.300 0.005 -0.123 1.00 0.00 O ATOM 304 CB VAL A 21 44.733 -1.407 2.632 1.00 0.00 C ATOM 305 CG1 VAL A 21 44.514 -2.382 1.468 1.00 0.00 C ATOM 306 CG2 VAL A 21 45.270 -2.173 3.848 1.00 0.00 C ATOM 0 H VAL A 21 45.437 1.415 3.360 1.00 0.00 H new ATOM 0 HA VAL A 21 46.690 -0.781 1.923 1.00 0.00 H new ATOM 0 HB VAL A 21 43.787 -0.934 2.896 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.800 -3.150 1.766 1.00 0.00 H new ATOM 0 HG12 VAL A 21 44.124 -1.839 0.607 1.00 0.00 H new ATOM 0 HG13 VAL A 21 45.462 -2.851 1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 21 44.552 -2.939 4.142 1.00 0.00 H new ATOM 0 HG22 VAL A 21 46.218 -2.645 3.591 1.00 0.00 H new ATOM 0 HG23 VAL A 21 45.422 -1.481 4.676 1.00 0.00 H new ATOM 316 N ASN A 22 44.474 1.554 1.288 1.00 0.00 N ATOM 317 CA ASN A 22 43.860 2.332 0.213 1.00 0.00 C ATOM 318 C ASN A 22 43.266 3.637 0.751 1.00 0.00 C ATOM 319 O ASN A 22 43.948 4.655 0.843 1.00 0.00 O ATOM 320 CB ASN A 22 42.755 1.506 -0.465 1.00 0.00 C ATOM 321 CG ASN A 22 42.037 2.357 -1.518 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.573 2.608 -2.580 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.841 2.814 -1.266 1.00 0.00 N ATOM 0 H ASN A 22 44.339 1.936 2.224 1.00 0.00 H new ATOM 0 HA ASN A 22 44.634 2.577 -0.514 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.186 0.621 -0.933 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.041 1.157 0.281 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.355 3.382 -1.960 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.392 2.603 -0.375 1.00 0.00 H new ATOM 330 N HIS A 23 41.984 3.594 1.107 1.00 0.00 N ATOM 331 CA HIS A 23 41.295 4.771 1.631 1.00 0.00 C ATOM 332 C HIS A 23 40.050 4.351 2.409 1.00 0.00 C ATOM 333 O HIS A 23 39.079 5.102 2.503 1.00 0.00 O ATOM 334 CB HIS A 23 40.892 5.692 0.478 1.00 0.00 C ATOM 335 CG HIS A 23 40.279 6.951 1.028 1.00 0.00 C ATOM 336 ND1 HIS A 23 40.316 7.261 2.378 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.609 7.985 0.423 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.685 8.440 2.541 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.235 8.923 1.380 1.00 0.00 N ATOM 0 H HIS A 23 41.402 2.759 1.042 1.00 0.00 H new ATOM 0 HA HIS A 23 41.970 5.303 2.301 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.764 5.935 -0.128 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.182 5.185 -0.175 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.403 8.059 -0.635 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.559 8.934 3.493 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.726 9.794 1.228 1.00 0.00 H new ATOM 347 N TYR A 24 40.086 3.141 2.961 1.00 0.00 N ATOM 348 CA TYR A 24 38.955 2.621 3.725 1.00 0.00 C ATOM 349 C TYR A 24 38.880 3.286 5.098 1.00 0.00 C ATOM 350 O TYR A 24 38.220 2.780 6.006 1.00 0.00 O ATOM 351 CB TYR A 24 39.097 1.105 3.896 1.00 0.00 C ATOM 352 CG TYR A 24 37.810 0.529 4.446 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.712 0.183 5.814 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.704 0.337 3.589 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.509 -0.355 6.321 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.502 -0.202 4.098 1.00 0.00 C ATOM 357 CZ TYR A 24 35.404 -0.548 5.464 1.00 0.00 C ATOM 358 OH TYR A 24 34.257 -1.147 5.943 1.00 0.00 O ATOM 0 H TYR A 24 40.881 2.505 2.894 1.00 0.00 H new ATOM 0 HA TYR A 24 38.038 2.843 3.179 1.00 0.00 H new ATOM 0 HB2 TYR A 24 39.333 0.642 2.938 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.924 0.882 4.570 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.557 0.330 6.470 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.777 0.602 2.545 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.434 -0.619 7.366 1.00 0.00 H new ATOM 0 HE2 TYR A 24 34.657 -0.350 3.442 1.00 0.00 H new ATOM 0 HH TYR A 24 33.593 -1.203 5.225 1.00 0.00 H new ATOM 368 N LEU A 25 39.556 4.421 5.242 1.00 0.00 N ATOM 369 CA LEU A 25 39.555 5.145 6.510 1.00 0.00 C ATOM 370 C LEU A 25 40.075 6.567 6.312 1.00 0.00 C ATOM 371 O LEU A 25 41.284 6.794 6.270 1.00 0.00 O ATOM 372 CB LEU A 25 40.435 4.408 7.531 1.00 0.00 C ATOM 373 CG LEU A 25 40.203 4.973 8.957 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.984 4.303 9.614 1.00 0.00 C ATOM 375 CD2 LEU A 25 41.437 4.702 9.827 1.00 0.00 C ATOM 0 H LEU A 25 40.108 4.857 4.503 1.00 0.00 H new ATOM 0 HA LEU A 25 38.532 5.195 6.883 1.00 0.00 H new ATOM 0 HB2 LEU A 25 40.207 3.342 7.514 1.00 0.00 H new ATOM 0 HB3 LEU A 25 41.485 4.514 7.258 1.00 0.00 H new ATOM 0 HG LEU A 25 40.026 6.045 8.875 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.838 4.713 10.613 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.096 4.492 9.011 1.00 0.00 H new ATOM 0 HD13 LEU A 25 39.153 3.228 9.684 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.271 5.100 10.828 1.00 0.00 H new ATOM 0 HD22 LEU A 25 41.610 3.628 9.888 1.00 0.00 H new ATOM 0 HD23 LEU A 25 42.308 5.186 9.384 1.00 0.00 H new