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 15 HIS : no HE2:sc= 0.664 K(o=-1.7,f=-7.4!) USER MOD Set 1.2: A 22 ASN : amide:sc= -2.38! C(o=-1.7!,f=-4.5!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 138:sc= 0.381 (180deg=-0.618) USER MOD Set 2.2: A 18 HIS : no HD1:sc= -1.05 K(o=-0.67,f=-11!) USER MOD Single : A 11 HIS : no HD1:sc= -2.69! C(o=-2.7!,f=-4.9!) USER MOD Single : A 23 HIS : no HD1:sc= -4.04! C(o=-4!,f=-5.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.355 14.681 0.130 1.00 0.00 N ATOM 138 CA ARG A 10 50.902 14.568 0.135 1.00 0.00 C ATOM 139 C ARG A 10 50.462 13.318 -0.616 1.00 0.00 C ATOM 140 O ARG A 10 49.331 13.235 -1.096 1.00 0.00 O ATOM 141 CB ARG A 10 50.269 15.807 -0.503 1.00 0.00 C ATOM 142 CG ARG A 10 50.884 16.051 -1.884 1.00 0.00 C ATOM 143 CD ARG A 10 50.134 17.189 -2.581 1.00 0.00 C ATOM 144 NE ARG A 10 48.687 16.846 -2.674 1.00 0.00 N ATOM 145 CZ ARG A 10 47.829 17.741 -3.080 1.00 0.00 C ATOM 146 NH1 ARG A 10 46.612 17.739 -2.608 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.187 18.638 -3.957 1.00 0.00 N ATOM 0 HA ARG A 10 50.568 14.493 1.170 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.191 15.670 -0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.427 16.677 0.135 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.940 16.304 -1.785 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.829 15.143 -2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.264 18.118 -2.026 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.545 17.353 -3.577 1.00 0.00 H new ATOM 0 HE ARG A 10 48.367 15.911 -2.420 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.332 17.038 -1.922 1.00 0.00 H new ATOM 0 HH12 ARG A 10 45.941 18.439 -2.925 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.138 18.640 -4.326 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.516 19.338 -4.274 1.00 0.00 H new ATOM 161 N HIS A 11 51.363 12.340 -0.707 1.00 0.00 N ATOM 162 CA HIS A 11 51.064 11.084 -1.395 1.00 0.00 C ATOM 163 C HIS A 11 51.723 9.930 -0.698 1.00 0.00 C ATOM 164 O HIS A 11 52.789 10.073 -0.103 1.00 0.00 O ATOM 165 CB HIS A 11 51.508 11.148 -2.858 1.00 0.00 C ATOM 166 CG HIS A 11 50.642 12.127 -3.600 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.283 12.245 -3.356 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.927 13.042 -4.583 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.805 13.199 -4.175 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.765 13.718 -4.945 1.00 0.00 N ATOM 0 H HIS A 11 52.303 12.393 -0.314 1.00 0.00 H new ATOM 0 HA HIS A 11 49.985 10.932 -1.370 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.553 11.451 -2.919 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.435 10.161 -3.315 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.904 13.212 -5.011 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.771 13.508 -4.206 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.668 14.452 -5.647 1.00 0.00 H new ATOM 178 N ALA A 12 51.017 8.798 -0.768 1.00 0.00 N ATOM 179 CA ALA A 12 51.404 7.536 -0.141 1.00 0.00 C ATOM 180 C ALA A 12 51.252 7.640 1.345 1.00 0.00 C ATOM 181 O ALA A 12 50.745 6.736 2.003 1.00 0.00 O ATOM 182 CB ALA A 12 52.767 7.285 -0.366 1.00 0.00 C ATOM 0 H ALA A 12 50.136 8.735 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 12 50.775 6.751 -0.561 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.046 6.342 0.105 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.954 7.224 -1.438 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.361 8.093 0.060 1.00 0.00 H new ATOM 188 N ALA A 13 51.469 8.878 1.835 1.00 0.00 N ATOM 189 CA ALA A 13 51.035 9.129 3.154 1.00 0.00 C ATOM 190 C ALA A 13 49.552 8.894 2.863 1.00 0.00 C ATOM 191 O ALA A 13 48.661 8.976 3.709 1.00 0.00 O ATOM 192 CB ALA A 13 51.319 10.561 3.589 1.00 0.00 C ATOM 0 H ALA A 13 51.917 9.653 1.345 1.00 0.00 H new ATOM 0 HA ALA A 13 51.489 8.548 3.956 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.968 10.707 4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.392 10.749 3.544 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.801 11.253 2.925 1.00 0.00 H new ATOM 198 N LYS A 14 49.394 8.516 1.531 1.00 0.00 N ATOM 199 CA LYS A 14 48.115 8.154 0.926 1.00 0.00 C ATOM 200 C LYS A 14 48.103 6.702 0.470 1.00 0.00 C ATOM 201 O LYS A 14 49.006 5.949 0.763 1.00 0.00 O ATOM 202 CB LYS A 14 47.996 8.991 -0.329 1.00 0.00 C ATOM 203 CG LYS A 14 46.551 9.025 -0.905 1.00 0.00 C ATOM 204 CD LYS A 14 46.217 10.429 -1.432 1.00 0.00 C ATOM 205 CE LYS A 14 44.890 10.389 -2.191 1.00 0.00 C ATOM 206 NZ LYS A 14 43.895 9.602 -1.410 1.00 0.00 N ATOM 0 H LYS A 14 50.176 8.466 0.877 1.00 0.00 H new ATOM 0 HA LYS A 14 47.315 8.309 1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.318 10.009 -0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.674 8.597 -1.087 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.456 8.296 -1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.838 8.741 -0.131 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.152 11.134 -0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.013 10.781 -2.089 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.521 11.402 -2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.034 9.940 -3.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.973 10.082 -1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.804 8.651 -1.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.212 9.523 -0.423 1.00 0.00 H new ATOM 220 N HIS A 15 47.062 6.357 -0.301 1.00 0.00 N ATOM 221 CA HIS A 15 46.892 5.019 -0.877 1.00 0.00 C ATOM 222 C HIS A 15 47.421 3.934 0.043 1.00 0.00 C ATOM 223 O HIS A 15 47.679 2.817 -0.397 1.00 0.00 O ATOM 224 CB HIS A 15 47.616 4.939 -2.221 1.00 0.00 C ATOM 225 CG HIS A 15 47.023 5.944 -3.170 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.654 6.117 -3.300 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.600 6.837 -4.038 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.454 7.082 -4.218 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.606 7.554 -4.698 1.00 0.00 N ATOM 0 H HIS A 15 46.311 7.003 -0.543 1.00 0.00 H new ATOM 0 HA HIS A 15 45.823 4.854 -1.013 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.680 5.134 -2.085 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.527 3.935 -2.635 1.00 0.00 H new ATOM 0 HD1 HIS A 15 44.931 5.607 -2.793 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.662 6.964 -4.186 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.480 7.431 -4.528 1.00 0.00 H new ATOM 237 N ILE A 16 47.564 4.281 1.312 1.00 0.00 N ATOM 238 CA ILE A 16 48.052 3.368 2.312 1.00 0.00 C ATOM 239 C ILE A 16 48.200 4.092 3.599 1.00 0.00 C ATOM 240 O ILE A 16 47.715 3.671 4.648 1.00 0.00 O ATOM 241 CB ILE A 16 49.365 2.651 1.872 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.028 1.925 3.062 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.376 3.656 1.266 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.055 0.902 3.656 1.00 0.00 C ATOM 0 H ILE A 16 47.342 5.210 1.671 1.00 0.00 H new ATOM 0 HA ILE A 16 47.324 2.568 2.445 1.00 0.00 H new ATOM 0 HB ILE A 16 49.090 1.919 1.113 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.939 1.425 2.733 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.319 2.648 3.824 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.281 3.127 0.969 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.933 4.136 0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.626 4.413 2.009 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.529 0.393 4.495 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.156 1.413 4.002 1.00 0.00 H new ATOM 0 HD13 ILE A 16 48.786 0.171 2.894 1.00 0.00 H new ATOM 256 N GLY A 17 48.763 5.226 3.475 1.00 0.00 N ATOM 257 CA GLY A 17 48.871 6.103 4.597 1.00 0.00 C ATOM 258 C GLY A 17 47.488 6.665 4.803 1.00 0.00 C ATOM 259 O GLY A 17 47.167 7.226 5.850 1.00 0.00 O ATOM 0 H GLY A 17 49.163 5.583 2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.213 5.567 5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.593 6.897 4.406 1.00 0.00 H new ATOM 263 N HIS A 18 46.641 6.462 3.765 1.00 0.00 N ATOM 264 CA HIS A 18 45.245 6.909 3.816 1.00 0.00 C ATOM 265 C HIS A 18 44.352 5.765 4.309 1.00 0.00 C ATOM 266 O HIS A 18 43.532 5.969 5.203 1.00 0.00 O ATOM 267 CB HIS A 18 44.771 7.384 2.414 1.00 0.00 C ATOM 268 CG HIS A 18 44.841 8.892 2.306 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.054 9.605 1.416 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.597 9.827 2.971 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.349 10.909 1.569 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.284 11.100 2.504 1.00 0.00 N ATOM 0 H HIS A 18 46.904 5.997 2.896 1.00 0.00 H new ATOM 0 HA HIS A 18 45.173 7.748 4.508 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.392 6.930 1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.749 7.049 2.238 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.324 9.607 3.739 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.886 11.705 1.004 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.683 11.988 2.810 1.00 0.00 H new ATOM 280 N ALA A 19 44.511 4.568 3.726 1.00 0.00 N ATOM 281 CA ALA A 19 43.691 3.419 4.131 1.00 0.00 C ATOM 282 C ALA A 19 43.915 2.236 3.188 1.00 0.00 C ATOM 283 O ALA A 19 43.151 1.271 3.211 1.00 0.00 O ATOM 284 CB ALA A 19 42.201 3.805 4.121 1.00 0.00 C ATOM 0 H ALA A 19 45.186 4.373 2.987 1.00 0.00 H new ATOM 0 HA ALA A 19 43.986 3.128 5.139 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.601 2.947 4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.034 4.627 4.817 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.912 4.115 3.117 1.00 0.00 H new ATOM 290 N ALA A 20 44.939 2.320 2.350 1.00 0.00 N ATOM 291 CA ALA A 20 45.212 1.249 1.398 1.00 0.00 C ATOM 292 C ALA A 20 43.991 1.057 0.508 1.00 0.00 C ATOM 293 O ALA A 20 43.902 0.100 -0.263 1.00 0.00 O ATOM 294 CB ALA A 20 45.539 -0.041 2.139 1.00 0.00 C ATOM 0 H ALA A 20 45.587 3.106 2.308 1.00 0.00 H new ATOM 0 HA ALA A 20 46.071 1.514 0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.741 -0.833 1.418 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.418 0.112 2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.693 -0.326 2.764 1.00 0.00 H new ATOM 300 N VAL A 21 43.052 1.990 0.638 1.00 0.00 N ATOM 301 CA VAL A 21 41.810 1.974 -0.127 1.00 0.00 C ATOM 302 C VAL A 21 41.384 3.411 -0.401 1.00 0.00 C ATOM 303 O VAL A 21 40.442 3.653 -1.150 1.00 0.00 O ATOM 304 CB VAL A 21 40.692 1.268 0.668 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.376 1.293 -0.133 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.109 -0.183 0.948 1.00 0.00 C ATOM 0 H VAL A 21 43.132 2.780 1.278 1.00 0.00 H new ATOM 0 HA VAL A 21 41.976 1.435 -1.060 1.00 0.00 H new ATOM 0 HB VAL A 21 40.535 1.790 1.612 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.594 0.792 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.084 2.326 -0.320 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.519 0.778 -1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.322 -0.686 1.510 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.271 -0.704 0.004 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.031 -0.191 1.529 1.00 0.00 H new ATOM 316 N ASN A 22 42.109 4.341 0.240 1.00 0.00 N ATOM 317 CA ASN A 22 41.875 5.794 0.134 1.00 0.00 C ATOM 318 C ASN A 22 41.052 6.285 1.317 1.00 0.00 C ATOM 319 O ASN A 22 41.263 7.388 1.821 1.00 0.00 O ATOM 320 CB ASN A 22 41.165 6.189 -1.168 1.00 0.00 C ATOM 321 CG ASN A 22 41.837 5.503 -2.361 1.00 0.00 C ATOM 322 OD1 ASN A 22 43.046 5.394 -2.412 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.099 5.034 -3.331 1.00 0.00 N ATOM 0 H ASN A 22 42.886 4.104 0.856 1.00 0.00 H new ATOM 0 HA ASN A 22 42.858 6.265 0.133 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.114 5.904 -1.119 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.197 7.271 -1.295 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.538 4.577 -4.130 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.084 5.125 -3.289 1.00 0.00 H new ATOM 330 N HIS A 23 40.111 5.456 1.752 1.00 0.00 N ATOM 331 CA HIS A 23 39.245 5.801 2.879 1.00 0.00 C ATOM 332 C HIS A 23 38.671 4.539 3.516 1.00 0.00 C ATOM 333 O HIS A 23 39.200 3.443 3.329 1.00 0.00 O ATOM 334 CB HIS A 23 38.100 6.700 2.403 1.00 0.00 C ATOM 335 CG HIS A 23 38.660 7.896 1.684 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.842 7.912 0.310 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.081 9.122 2.133 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.354 9.114 -0.016 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.520 9.889 1.058 1.00 0.00 N ATOM 0 H HIS A 23 39.926 4.540 1.344 1.00 0.00 H new ATOM 0 HA HIS A 23 39.840 6.333 3.621 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.438 6.142 1.740 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.501 7.023 3.254 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.073 9.443 3.164 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.600 9.414 -1.024 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.889 10.839 1.085 1.00 0.00 H new ATOM 347 N TYR A 24 37.585 4.700 4.266 1.00 0.00 N ATOM 348 CA TYR A 24 36.947 3.566 4.925 1.00 0.00 C ATOM 349 C TYR A 24 37.951 2.818 5.796 1.00 0.00 C ATOM 350 O TYR A 24 37.764 1.640 6.102 1.00 0.00 O ATOM 351 CB TYR A 24 36.364 2.614 3.879 1.00 0.00 C ATOM 352 CG TYR A 24 35.423 3.378 2.973 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.857 3.810 1.700 1.00 0.00 C ATOM 354 CD2 TYR A 24 34.108 3.660 3.403 1.00 0.00 C ATOM 355 CE1 TYR A 24 34.977 4.522 0.858 1.00 0.00 C ATOM 356 CE2 TYR A 24 33.227 4.373 2.560 1.00 0.00 C ATOM 357 CZ TYR A 24 33.662 4.804 1.287 1.00 0.00 C ATOM 358 OH TYR A 24 32.828 5.570 0.497 1.00 0.00 O ATOM 0 H TYR A 24 37.131 5.598 4.432 1.00 0.00 H new ATOM 0 HA TYR A 24 36.144 3.943 5.559 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.166 2.165 3.293 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.832 1.799 4.369 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.863 3.595 1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 24 33.776 3.331 4.376 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.310 4.851 -0.115 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.221 4.589 2.889 1.00 0.00 H new ATOM 0 HH TYR A 24 31.958 5.668 0.938 1.00 0.00 H new ATOM 368 N LEU A 25 39.014 3.509 6.195 1.00 0.00 N ATOM 369 CA LEU A 25 40.039 2.899 7.032 1.00 0.00 C ATOM 370 C LEU A 25 40.525 1.593 6.407 1.00 0.00 C ATOM 371 O LEU A 25 40.005 1.155 5.380 1.00 0.00 O ATOM 372 CB LEU A 25 39.468 2.642 8.438 1.00 0.00 C ATOM 373 CG LEU A 25 40.432 1.791 9.285 1.00 0.00 C ATOM 374 CD1 LEU A 25 41.849 2.384 9.241 1.00 0.00 C ATOM 375 CD2 LEU A 25 39.933 1.767 10.734 1.00 0.00 C ATOM 0 H LEU A 25 39.187 4.485 5.954 1.00 0.00 H new ATOM 0 HA LEU A 25 40.889 3.577 7.111 1.00 0.00 H new ATOM 0 HB2 LEU A 25 39.284 3.593 8.938 1.00 0.00 H new ATOM 0 HB3 LEU A 25 38.507 2.134 8.356 1.00 0.00 H new ATOM 0 HG LEU A 25 40.464 0.778 8.883 1.00 0.00 H new ATOM 0 HD11 LEU A 25 42.519 1.771 9.844 1.00 0.00 H new ATOM 0 HD12 LEU A 25 42.204 2.402 8.211 1.00 0.00 H new ATOM 0 HD13 LEU A 25 41.831 3.399 9.637 1.00 0.00 H new ATOM 0 HD21 LEU A 25 40.610 1.166 11.342 1.00 0.00 H new ATOM 0 HD22 LEU A 25 39.900 2.784 11.125 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.934 1.333 10.767 1.00 0.00 H new