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 Single : A 11 HIS : no HD1:sc= -0.0961 K(o=-0.096,f=-3.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -3.47! C(o=-3.5!,f=-3.9!) USER MOD Single : A 18 HIS : no HE2:sc= -1.96 K(o=-2,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= -0.192 K(o=-0.19,f=-0.97) USER MOD Single : A 23 HIS : no HD1:sc= -0.478 X(o=-0.48,f=-0.32) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.194 14.684 0.049 1.00 0.00 N ATOM 138 CA ARG A 10 50.817 14.847 -0.422 1.00 0.00 C ATOM 139 C ARG A 10 50.376 13.617 -1.206 1.00 0.00 C ATOM 140 O ARG A 10 49.335 13.630 -1.864 1.00 0.00 O ATOM 141 CB ARG A 10 50.708 16.086 -1.317 1.00 0.00 C ATOM 142 CG ARG A 10 50.954 17.352 -0.490 1.00 0.00 C ATOM 143 CD ARG A 10 50.565 18.582 -1.312 1.00 0.00 C ATOM 144 NE ARG A 10 49.095 18.576 -1.553 1.00 0.00 N ATOM 145 CZ ARG A 10 48.524 19.591 -2.142 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.771 20.805 -1.732 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.708 19.392 -3.140 1.00 0.00 N ATOM 0 HA ARG A 10 50.169 14.970 0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.434 16.024 -2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.720 16.128 -1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.371 17.317 0.430 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.003 17.412 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.854 19.491 -0.784 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.100 18.581 -2.262 1.00 0.00 H new ATOM 0 HE ARG A 10 48.534 17.777 -1.257 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.410 20.960 -0.952 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.325 21.599 -2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.516 18.443 -3.460 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.262 20.186 -3.600 1.00 0.00 H new ATOM 161 N HIS A 11 51.168 12.552 -1.128 1.00 0.00 N ATOM 162 CA HIS A 11 50.841 11.314 -1.832 1.00 0.00 C ATOM 163 C HIS A 11 51.524 10.139 -1.196 1.00 0.00 C ATOM 164 O HIS A 11 52.632 10.258 -0.674 1.00 0.00 O ATOM 165 CB HIS A 11 51.220 11.415 -3.311 1.00 0.00 C ATOM 166 CG HIS A 11 50.702 10.209 -4.046 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.492 9.613 -3.727 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.217 9.479 -5.089 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.320 8.572 -4.563 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.342 8.446 -5.412 1.00 0.00 N ATOM 0 H HIS A 11 52.034 12.519 -0.590 1.00 0.00 H new ATOM 0 HA HIS A 11 49.764 11.163 -1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.802 12.324 -3.743 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.303 11.481 -3.416 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.157 9.676 -5.583 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.460 7.919 -4.548 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.457 7.743 -6.142 1.00 0.00 H new ATOM 178 N ALA A 12 50.796 9.018 -1.235 1.00 0.00 N ATOM 179 CA ALA A 12 51.205 7.739 -0.654 1.00 0.00 C ATOM 180 C ALA A 12 51.163 7.824 0.840 1.00 0.00 C ATOM 181 O ALA A 12 50.683 6.923 1.521 1.00 0.00 O ATOM 182 CB ALA A 12 52.542 7.472 -0.982 1.00 0.00 C ATOM 0 H ALA A 12 49.881 8.976 -1.684 1.00 0.00 H new ATOM 0 HA ALA A 12 50.534 6.969 -1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.840 6.518 -0.546 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.648 7.425 -2.066 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.178 8.265 -0.589 1.00 0.00 H new ATOM 188 N ALA A 13 51.442 9.051 1.328 1.00 0.00 N ATOM 189 CA ALA A 13 51.108 9.294 2.678 1.00 0.00 C ATOM 190 C ALA A 13 49.604 9.087 2.491 1.00 0.00 C ATOM 191 O ALA A 13 48.779 9.164 3.403 1.00 0.00 O ATOM 192 CB ALA A 13 51.448 10.716 3.106 1.00 0.00 C ATOM 0 H ALA A 13 51.871 9.822 0.817 1.00 0.00 H new ATOM 0 HA ALA A 13 51.608 8.696 3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.174 10.857 4.151 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.518 10.886 2.986 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.896 11.424 2.488 1.00 0.00 H new ATOM 198 N LYS A 14 49.342 8.739 1.167 1.00 0.00 N ATOM 199 CA LYS A 14 48.015 8.409 0.653 1.00 0.00 C ATOM 200 C LYS A 14 47.931 6.963 0.187 1.00 0.00 C ATOM 201 O LYS A 14 48.837 6.186 0.394 1.00 0.00 O ATOM 202 CB LYS A 14 47.823 9.259 -0.584 1.00 0.00 C ATOM 203 CG LYS A 14 46.338 9.340 -1.044 1.00 0.00 C ATOM 204 CD LYS A 14 46.010 10.757 -1.540 1.00 0.00 C ATOM 205 CE LYS A 14 44.553 10.813 -2.003 1.00 0.00 C ATOM 206 NZ LYS A 14 44.200 12.215 -2.363 1.00 0.00 N ATOM 0 H LYS A 14 50.072 8.691 0.456 1.00 0.00 H new ATOM 0 HA LYS A 14 47.277 8.574 1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.192 10.266 -0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.427 8.852 -1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.157 8.618 -1.840 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.679 9.075 -0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.177 11.480 -0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.674 11.029 -2.361 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.408 10.158 -2.862 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.895 10.452 -1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.210 12.254 -2.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.323 12.828 -1.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.820 12.543 -3.131 1.00 0.00 H new ATOM 220 N HIS A 15 46.821 6.652 -0.500 1.00 0.00 N ATOM 221 CA HIS A 15 46.571 5.323 -1.071 1.00 0.00 C ATOM 222 C HIS A 15 47.150 4.221 -0.206 1.00 0.00 C ATOM 223 O HIS A 15 47.360 3.104 -0.673 1.00 0.00 O ATOM 224 CB HIS A 15 47.183 5.241 -2.473 1.00 0.00 C ATOM 225 CG HIS A 15 46.706 3.990 -3.161 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.443 2.816 -3.157 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.569 3.715 -3.880 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.749 1.898 -3.853 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.598 2.393 -4.316 1.00 0.00 N ATOM 0 H HIS A 15 46.070 7.319 -0.675 1.00 0.00 H new ATOM 0 HA HIS A 15 45.491 5.181 -1.121 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.901 6.118 -3.055 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.271 5.239 -2.406 1.00 0.00 H new ATOM 0 HD1 HIS A 15 48.348 2.674 -2.708 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.773 4.418 -4.077 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.082 0.884 -4.018 1.00 0.00 H new ATOM 237 N ILE A 16 47.397 4.551 1.052 1.00 0.00 N ATOM 238 CA ILE A 16 47.949 3.619 1.997 1.00 0.00 C ATOM 239 C ILE A 16 48.238 4.323 3.268 1.00 0.00 C ATOM 240 O ILE A 16 47.829 3.912 4.354 1.00 0.00 O ATOM 241 CB ILE A 16 49.209 2.869 1.452 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.979 2.179 2.618 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.169 3.848 0.714 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.708 0.922 2.117 1.00 0.00 C ATOM 0 H ILE A 16 47.217 5.478 1.438 1.00 0.00 H new ATOM 0 HA ILE A 16 47.205 2.842 2.175 1.00 0.00 H new ATOM 0 HB ILE A 16 48.863 2.114 0.746 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.698 2.876 3.048 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.282 1.910 3.412 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.036 3.299 0.346 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.646 4.306 -0.126 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.498 4.625 1.404 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.240 0.455 2.946 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.982 0.219 1.709 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.420 1.200 1.340 1.00 0.00 H new ATOM 256 N GLY A 17 48.846 5.426 3.100 1.00 0.00 N ATOM 257 CA GLY A 17 49.100 6.284 4.212 1.00 0.00 C ATOM 258 C GLY A 17 47.772 6.902 4.557 1.00 0.00 C ATOM 259 O GLY A 17 47.584 7.471 5.633 1.00 0.00 O ATOM 0 H GLY A 17 49.185 5.771 2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.503 5.724 5.056 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.834 7.049 3.958 1.00 0.00 H new ATOM 263 N HIS A 18 46.813 6.743 3.612 1.00 0.00 N ATOM 264 CA HIS A 18 45.455 7.253 3.816 1.00 0.00 C ATOM 265 C HIS A 18 44.590 6.164 4.459 1.00 0.00 C ATOM 266 O HIS A 18 43.813 6.453 5.370 1.00 0.00 O ATOM 267 CB HIS A 18 44.828 7.699 2.464 1.00 0.00 C ATOM 268 CG HIS A 18 44.899 9.202 2.312 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.903 9.959 2.899 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.096 10.097 1.648 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.679 11.246 2.579 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.590 11.387 1.818 1.00 0.00 N ATOM 0 H HIS A 18 46.961 6.272 2.719 1.00 0.00 H new ATOM 0 HA HIS A 18 45.501 8.119 4.476 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.354 7.220 1.638 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.789 7.372 2.414 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.671 9.604 3.469 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.215 9.839 1.080 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.304 12.067 2.899 1.00 0.00 H new ATOM 280 N ALA A 19 44.710 4.917 3.982 1.00 0.00 N ATOM 281 CA ALA A 19 43.889 3.842 4.551 1.00 0.00 C ATOM 282 C ALA A 19 44.304 2.468 4.038 1.00 0.00 C ATOM 283 O ALA A 19 43.446 1.643 3.727 1.00 0.00 O ATOM 284 CB ALA A 19 42.430 4.071 4.185 1.00 0.00 C ATOM 0 H ALA A 19 45.342 4.635 3.233 1.00 0.00 H new ATOM 0 HA ALA A 19 44.031 3.863 5.631 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.819 3.273 4.607 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.101 5.030 4.585 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.323 4.074 3.100 1.00 0.00 H new ATOM 290 N ALA A 20 45.599 2.224 3.935 1.00 0.00 N ATOM 291 CA ALA A 20 46.077 0.937 3.441 1.00 0.00 C ATOM 292 C ALA A 20 45.702 0.752 1.967 1.00 0.00 C ATOM 293 O ALA A 20 46.248 -0.119 1.289 1.00 0.00 O ATOM 294 CB ALA A 20 45.502 -0.199 4.289 1.00 0.00 C ATOM 0 H ALA A 20 46.333 2.888 4.182 1.00 0.00 H new ATOM 0 HA ALA A 20 47.164 0.916 3.520 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.865 -1.155 3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.817 -0.075 5.325 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.414 -0.178 4.236 1.00 0.00 H new ATOM 300 N VAL A 21 44.768 1.576 1.471 1.00 0.00 N ATOM 301 CA VAL A 21 44.334 1.488 0.076 1.00 0.00 C ATOM 302 C VAL A 21 43.918 2.864 -0.441 1.00 0.00 C ATOM 303 O VAL A 21 44.138 3.177 -1.608 1.00 0.00 O ATOM 304 CB VAL A 21 43.132 0.534 -0.073 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.836 0.313 -1.557 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.456 -0.811 0.585 1.00 0.00 C ATOM 0 H VAL A 21 44.304 2.305 2.013 1.00 0.00 H new ATOM 0 HA VAL A 21 45.176 1.107 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 21 42.261 0.975 0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.986 -0.361 -1.662 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.602 1.268 -2.027 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.709 -0.125 -2.041 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.604 -1.483 0.478 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.329 -1.251 0.102 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.666 -0.657 1.643 1.00 0.00 H new ATOM 316 N ASN A 22 43.321 3.670 0.447 1.00 0.00 N ATOM 317 CA ASN A 22 42.856 5.028 0.117 1.00 0.00 C ATOM 318 C ASN A 22 41.734 5.424 1.081 1.00 0.00 C ATOM 319 O ASN A 22 41.716 6.539 1.602 1.00 0.00 O ATOM 320 CB ASN A 22 42.361 5.115 -1.351 1.00 0.00 C ATOM 321 CG ASN A 22 41.425 6.317 -1.549 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.668 7.385 -1.022 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.361 6.185 -2.293 1.00 0.00 N ATOM 0 H ASN A 22 43.146 3.401 1.415 1.00 0.00 H new ATOM 0 HA ASN A 22 43.693 5.719 0.222 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.216 5.202 -2.022 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.839 4.196 -1.617 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.734 6.978 -2.432 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.156 5.289 -2.736 1.00 0.00 H new ATOM 330 N HIS A 23 40.801 4.506 1.307 1.00 0.00 N ATOM 331 CA HIS A 23 39.683 4.775 2.205 1.00 0.00 C ATOM 332 C HIS A 23 38.957 3.481 2.561 1.00 0.00 C ATOM 333 O HIS A 23 37.794 3.293 2.205 1.00 0.00 O ATOM 334 CB HIS A 23 38.705 5.747 1.545 1.00 0.00 C ATOM 335 CG HIS A 23 37.636 6.130 2.531 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.934 6.643 3.783 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.265 6.080 2.462 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.769 6.880 4.414 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.720 6.554 3.653 1.00 0.00 N ATOM 0 H HIS A 23 40.795 3.577 0.885 1.00 0.00 H new ATOM 0 HA HIS A 23 40.075 5.220 3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.235 6.636 1.203 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.255 5.286 0.666 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.697 5.727 1.614 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.691 7.284 5.413 1.00 0.00 H new ATOM 0 HE2 HIS A 23 34.732 6.635 3.893 1.00 0.00 H new ATOM 347 N TYR A 24 39.651 2.593 3.263 1.00 0.00 N ATOM 348 CA TYR A 24 39.062 1.319 3.661 1.00 0.00 C ATOM 349 C TYR A 24 37.993 1.536 4.727 1.00 0.00 C ATOM 350 O TYR A 24 37.205 0.636 5.020 1.00 0.00 O ATOM 351 CB TYR A 24 40.147 0.387 4.202 1.00 0.00 C ATOM 352 CG TYR A 24 39.533 -0.947 4.558 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.033 -1.168 5.860 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.460 -1.970 3.589 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.460 -2.415 6.191 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.885 -3.217 3.921 1.00 0.00 C ATOM 357 CZ TYR A 24 38.386 -3.439 5.222 1.00 0.00 C ATOM 358 OH TYR A 24 37.782 -4.641 5.534 1.00 0.00 O ATOM 0 H TYR A 24 40.615 2.729 3.567 1.00 0.00 H new ATOM 0 HA TYR A 24 38.599 0.863 2.786 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.930 0.252 3.456 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.617 0.829 5.081 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.089 -0.384 6.601 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.844 -1.800 2.594 1.00 0.00 H new ATOM 0 HE1 TYR A 24 38.078 -2.586 7.187 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.827 -4.000 3.179 1.00 0.00 H new ATOM 0 HH TYR A 24 37.815 -5.235 4.756 1.00 0.00 H new ATOM 368 N LEU A 25 37.971 2.734 5.303 1.00 0.00 N ATOM 369 CA LEU A 25 36.991 3.055 6.336 1.00 0.00 C ATOM 370 C LEU A 25 35.594 3.148 5.721 1.00 0.00 C ATOM 371 O LEU A 25 34.864 2.159 5.662 1.00 0.00 O ATOM 372 CB LEU A 25 37.358 4.390 7.010 1.00 0.00 C ATOM 373 CG LEU A 25 38.487 4.177 8.029 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.696 3.524 7.346 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.896 5.531 8.616 1.00 0.00 C ATOM 0 H LEU A 25 38.614 3.492 5.075 1.00 0.00 H new ATOM 0 HA LEU A 25 36.995 2.265 7.087 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.670 5.113 6.256 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.483 4.807 7.508 1.00 0.00 H new ATOM 0 HG LEU A 25 38.136 3.521 8.826 1.00 0.00 H new ATOM 0 HD11 LEU A 25 40.491 3.377 8.077 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.402 2.560 6.930 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.054 4.170 6.545 1.00 0.00 H new ATOM 0 HD21 LEU A 25 39.697 5.386 9.340 1.00 0.00 H new ATOM 0 HD22 LEU A 25 39.244 6.184 7.816 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.038 5.987 9.110 1.00 0.00 H new