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 Single : A 11 HIS : no HD1:sc= -3.8! C(o=-3.8!,f=-5!) USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -0.0885 (180deg=-0.65) USER MOD Single : A 15 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-2.8!) USER MOD Single : A 18 HIS : no HD1:sc= -2.13 X(o=-2.1,f=-2.4) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 23 HIS : no HD1:sc=-0.00952 X(o=-0.0095,f=-0.21) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.193 14.603 -0.173 1.00 0.00 N ATOM 138 CA ARG A 10 50.834 14.787 -0.687 1.00 0.00 C ATOM 139 C ARG A 10 50.378 13.537 -1.431 1.00 0.00 C ATOM 140 O ARG A 10 49.312 13.521 -2.043 1.00 0.00 O ATOM 141 CB ARG A 10 50.786 15.990 -1.632 1.00 0.00 C ATOM 142 CG ARG A 10 51.434 17.203 -0.954 1.00 0.00 C ATOM 143 CD ARG A 10 51.110 18.469 -1.750 1.00 0.00 C ATOM 144 NE ARG A 10 49.636 18.687 -1.754 1.00 0.00 N ATOM 145 CZ ARG A 10 49.120 19.650 -2.468 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.901 20.053 -2.235 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.822 20.210 -3.414 1.00 0.00 N ATOM 0 HA ARG A 10 50.166 14.965 0.156 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.308 15.757 -2.560 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.753 16.217 -1.896 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.068 17.300 0.068 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.514 17.065 -0.894 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.615 19.328 -1.309 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.477 18.374 -2.772 1.00 0.00 H new ATOM 0 HE ARG A 10 49.030 18.083 -1.198 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.352 19.615 -1.495 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.497 20.806 -2.793 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.775 19.895 -3.596 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.418 20.963 -3.972 1.00 0.00 H new ATOM 161 N HIS A 11 51.193 12.487 -1.364 1.00 0.00 N ATOM 162 CA HIS A 11 50.865 11.227 -2.026 1.00 0.00 C ATOM 163 C HIS A 11 51.579 10.082 -1.372 1.00 0.00 C ATOM 164 O HIS A 11 52.698 10.231 -0.887 1.00 0.00 O ATOM 165 CB HIS A 11 51.210 11.289 -3.515 1.00 0.00 C ATOM 166 CG HIS A 11 50.367 12.340 -4.184 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.983 12.288 -4.182 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.699 13.476 -4.881 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.536 13.362 -4.857 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.541 14.119 -5.305 1.00 0.00 N ATOM 0 H HIS A 11 52.080 12.483 -0.861 1.00 0.00 H new ATOM 0 HA HIS A 11 49.791 11.065 -1.929 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.267 11.520 -3.644 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.036 10.319 -3.980 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.706 13.818 -5.071 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.492 13.585 -5.017 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.474 14.983 -5.843 1.00 0.00 H new ATOM 178 N ALA A 12 50.864 8.953 -1.353 1.00 0.00 N ATOM 179 CA ALA A 12 51.305 7.700 -0.740 1.00 0.00 C ATOM 180 C ALA A 12 51.300 7.833 0.751 1.00 0.00 C ATOM 181 O ALA A 12 50.847 6.950 1.473 1.00 0.00 O ATOM 182 CB ALA A 12 52.639 7.441 -1.093 1.00 0.00 C ATOM 0 H ALA A 12 49.938 8.885 -1.775 1.00 0.00 H new ATOM 0 HA ALA A 12 50.635 6.910 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.962 6.507 -0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.719 7.359 -2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.273 8.256 -0.743 1.00 0.00 H new ATOM 188 N ALA A 13 51.579 9.078 1.191 1.00 0.00 N ATOM 189 CA ALA A 13 51.279 9.361 2.541 1.00 0.00 C ATOM 190 C ALA A 13 49.774 9.137 2.404 1.00 0.00 C ATOM 191 O ALA A 13 48.974 9.231 3.335 1.00 0.00 O ATOM 192 CB ALA A 13 51.617 10.800 2.914 1.00 0.00 C ATOM 0 H ALA A 13 51.986 9.836 0.644 1.00 0.00 H new ATOM 0 HA ALA A 13 51.805 8.791 3.307 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.370 10.972 3.961 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.682 10.976 2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.042 11.483 2.288 1.00 0.00 H new ATOM 198 N LYS A 14 49.479 8.744 1.100 1.00 0.00 N ATOM 199 CA LYS A 14 48.143 8.382 0.635 1.00 0.00 C ATOM 200 C LYS A 14 48.065 6.921 0.224 1.00 0.00 C ATOM 201 O LYS A 14 48.989 6.162 0.426 1.00 0.00 O ATOM 202 CB LYS A 14 47.907 9.181 -0.628 1.00 0.00 C ATOM 203 CG LYS A 14 46.412 9.226 -1.054 1.00 0.00 C ATOM 204 CD LYS A 14 46.060 10.606 -1.628 1.00 0.00 C ATOM 205 CE LYS A 14 44.661 10.563 -2.246 1.00 0.00 C ATOM 206 NZ LYS A 14 44.671 9.667 -3.437 1.00 0.00 N ATOM 0 H LYS A 14 50.189 8.682 0.370 1.00 0.00 H new ATOM 0 HA LYS A 14 47.425 8.570 1.433 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.266 10.199 -0.479 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.496 8.751 -1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.216 8.455 -1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.776 9.009 -0.196 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.098 11.359 -0.841 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.793 10.895 -2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.939 10.203 -1.513 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.349 11.566 -2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.896 9.932 -4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.579 9.761 -3.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.545 8.681 -3.131 1.00 0.00 H new ATOM 220 N HIS A 15 46.937 6.577 -0.410 1.00 0.00 N ATOM 221 CA HIS A 15 46.678 5.229 -0.927 1.00 0.00 C ATOM 222 C HIS A 15 47.285 4.154 -0.047 1.00 0.00 C ATOM 223 O HIS A 15 47.449 3.016 -0.478 1.00 0.00 O ATOM 224 CB HIS A 15 47.243 5.104 -2.345 1.00 0.00 C ATOM 225 CG HIS A 15 46.784 3.807 -2.957 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.711 3.091 -2.452 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.243 3.088 -4.033 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.560 1.994 -3.216 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.469 1.942 -4.194 1.00 0.00 N ATOM 0 H HIS A 15 46.173 7.232 -0.579 1.00 0.00 H new ATOM 0 HA HIS A 15 45.598 5.082 -0.935 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.911 5.944 -2.955 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.332 5.140 -2.318 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.077 3.369 -4.659 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.797 1.246 -3.058 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.573 1.218 -4.905 1.00 0.00 H new ATOM 237 N ILE A 16 47.604 4.531 1.181 1.00 0.00 N ATOM 238 CA ILE A 16 48.187 3.629 2.137 1.00 0.00 C ATOM 239 C ILE A 16 48.504 4.377 3.379 1.00 0.00 C ATOM 240 O ILE A 16 48.152 3.983 4.490 1.00 0.00 O ATOM 241 CB ILE A 16 49.422 2.876 1.559 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.206 2.154 2.674 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.371 3.849 0.815 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.288 1.166 3.399 1.00 0.00 C ATOM 0 H ILE A 16 47.462 5.477 1.535 1.00 0.00 H new ATOM 0 HA ILE A 16 47.464 2.849 2.377 1.00 0.00 H new ATOM 0 HB ILE A 16 49.045 2.136 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.059 1.626 2.248 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.603 2.882 3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.224 3.296 0.422 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.835 4.322 -0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.722 4.615 1.507 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.848 0.659 4.185 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.449 1.705 3.840 1.00 0.00 H new ATOM 0 HD13 ILE A 16 48.913 0.430 2.689 1.00 0.00 H new ATOM 256 N GLY A 17 49.056 5.504 3.161 1.00 0.00 N ATOM 257 CA GLY A 17 49.309 6.402 4.243 1.00 0.00 C ATOM 258 C GLY A 17 47.969 6.996 4.594 1.00 0.00 C ATOM 259 O GLY A 17 47.783 7.584 5.659 1.00 0.00 O ATOM 0 H GLY A 17 49.347 5.840 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.741 5.878 5.095 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.018 7.177 3.952 1.00 0.00 H new ATOM 263 N HIS A 18 47.002 6.787 3.667 1.00 0.00 N ATOM 264 CA HIS A 18 45.630 7.260 3.876 1.00 0.00 C ATOM 265 C HIS A 18 44.801 6.149 4.531 1.00 0.00 C ATOM 266 O HIS A 18 44.098 6.402 5.507 1.00 0.00 O ATOM 267 CB HIS A 18 44.986 7.677 2.524 1.00 0.00 C ATOM 268 CG HIS A 18 45.044 9.178 2.336 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.177 9.847 1.487 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.858 10.144 2.876 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.485 11.154 1.539 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.502 11.391 2.371 1.00 0.00 N ATOM 0 H HIS A 18 47.153 6.300 2.783 1.00 0.00 H new ATOM 0 HA HIS A 18 45.652 8.131 4.530 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.505 7.184 1.702 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.949 7.343 2.493 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.653 9.963 3.584 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.972 11.920 0.976 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.927 12.292 2.590 1.00 0.00 H new ATOM 280 N ALA A 19 44.885 4.924 3.991 1.00 0.00 N ATOM 281 CA ALA A 19 44.122 3.797 4.545 1.00 0.00 C ATOM 282 C ALA A 19 44.184 2.590 3.606 1.00 0.00 C ATOM 283 O ALA A 19 43.410 1.644 3.754 1.00 0.00 O ATOM 284 CB ALA A 19 42.655 4.207 4.765 1.00 0.00 C ATOM 0 H ALA A 19 45.464 4.691 3.184 1.00 0.00 H new ATOM 0 HA ALA A 19 44.566 3.521 5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.099 3.364 5.176 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.612 5.044 5.462 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.214 4.504 3.814 1.00 0.00 H new ATOM 290 N ALA A 20 45.089 2.633 2.637 1.00 0.00 N ATOM 291 CA ALA A 20 45.213 1.538 1.679 1.00 0.00 C ATOM 292 C ALA A 20 43.895 1.360 0.939 1.00 0.00 C ATOM 293 O ALA A 20 43.708 0.408 0.182 1.00 0.00 O ATOM 294 CB ALA A 20 45.595 0.252 2.401 1.00 0.00 C ATOM 0 H ALA A 20 45.742 3.404 2.493 1.00 0.00 H new ATOM 0 HA ALA A 20 45.996 1.774 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.685 -0.558 1.678 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.548 0.391 2.911 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.825 0.003 3.132 1.00 0.00 H new ATOM 300 N VAL A 21 42.984 2.301 1.176 1.00 0.00 N ATOM 301 CA VAL A 21 41.663 2.291 0.553 1.00 0.00 C ATOM 302 C VAL A 21 41.220 3.728 0.309 1.00 0.00 C ATOM 303 O VAL A 21 40.211 3.969 -0.348 1.00 0.00 O ATOM 304 CB VAL A 21 40.631 1.603 1.472 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.260 1.544 0.774 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.112 0.185 1.803 1.00 0.00 C ATOM 0 H VAL A 21 43.140 3.090 1.804 1.00 0.00 H new ATOM 0 HA VAL A 21 41.723 1.741 -0.386 1.00 0.00 H new ATOM 0 HB VAL A 21 40.530 2.176 2.394 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.538 1.057 1.430 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.922 2.556 0.550 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.348 0.977 -0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.385 -0.304 2.452 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.218 -0.388 0.882 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.075 0.237 2.311 1.00 0.00 H new ATOM 316 N ASN A 22 42.010 4.662 0.866 1.00 0.00 N ATOM 317 CA ASN A 22 41.770 6.114 0.764 1.00 0.00 C ATOM 318 C ASN A 22 41.170 6.637 2.065 1.00 0.00 C ATOM 319 O ASN A 22 41.490 7.740 2.508 1.00 0.00 O ATOM 320 CB ASN A 22 40.846 6.485 -0.411 1.00 0.00 C ATOM 321 CG ASN A 22 40.964 7.983 -0.710 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.400 8.800 -0.009 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.677 8.378 -1.729 1.00 0.00 N ATOM 0 H ASN A 22 42.843 4.428 1.406 1.00 0.00 H new ATOM 0 HA ASN A 22 42.738 6.580 0.579 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.115 5.906 -1.294 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.814 6.233 -0.168 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.761 9.373 -1.938 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.150 7.692 -2.317 1.00 0.00 H new ATOM 330 N HIS A 23 40.304 5.831 2.673 1.00 0.00 N ATOM 331 CA HIS A 23 39.660 6.211 3.927 1.00 0.00 C ATOM 332 C HIS A 23 38.836 5.053 4.480 1.00 0.00 C ATOM 333 O HIS A 23 37.743 4.766 3.991 1.00 0.00 O ATOM 334 CB HIS A 23 38.748 7.422 3.711 1.00 0.00 C ATOM 335 CG HIS A 23 38.129 7.824 5.021 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.852 7.848 6.203 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.856 8.218 5.352 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.017 8.245 7.181 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.788 8.483 6.717 1.00 0.00 N ATOM 0 H HIS A 23 40.033 4.914 2.319 1.00 0.00 H new ATOM 0 HA HIS A 23 40.441 6.468 4.643 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.320 8.252 3.297 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.969 7.180 2.988 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.033 8.309 4.659 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.306 8.357 8.216 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.974 8.792 7.248 1.00 0.00 H new ATOM 347 N TYR A 24 39.366 4.398 5.505 1.00 0.00 N ATOM 348 CA TYR A 24 38.673 3.277 6.129 1.00 0.00 C ATOM 349 C TYR A 24 39.403 2.849 7.396 1.00 0.00 C ATOM 350 O TYR A 24 38.941 1.973 8.126 1.00 0.00 O ATOM 351 CB TYR A 24 38.596 2.095 5.158 1.00 0.00 C ATOM 352 CG TYR A 24 37.666 1.041 5.715 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.178 0.001 6.520 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.284 1.101 5.433 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.307 -0.980 7.043 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.414 0.120 5.956 1.00 0.00 C ATOM 357 CZ TYR A 24 35.924 -0.922 6.761 1.00 0.00 C ATOM 358 OH TYR A 24 35.054 -1.767 7.420 1.00 0.00 O ATOM 0 H TYR A 24 40.270 4.622 5.921 1.00 0.00 H new ATOM 0 HA TYR A 24 37.662 3.594 6.386 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.238 2.433 4.185 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.589 1.673 5.003 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.235 -0.045 6.736 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.892 1.897 4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.699 -1.776 7.659 1.00 0.00 H new ATOM 0 HE2 TYR A 24 34.357 0.167 5.740 1.00 0.00 H new ATOM 0 HH TYR A 24 34.139 -1.599 7.112 1.00 0.00 H new ATOM 368 N LEU A 25 40.547 3.477 7.649 1.00 0.00 N ATOM 369 CA LEU A 25 41.340 3.157 8.832 1.00 0.00 C ATOM 370 C LEU A 25 40.670 3.723 10.083 1.00 0.00 C ATOM 371 O LEU A 25 39.580 3.295 10.462 1.00 0.00 O ATOM 372 CB LEU A 25 42.757 3.735 8.674 1.00 0.00 C ATOM 373 CG LEU A 25 43.554 3.623 9.989 1.00 0.00 C ATOM 374 CD1 LEU A 25 43.474 2.193 10.544 1.00 0.00 C ATOM 375 CD2 LEU A 25 45.018 3.985 9.715 1.00 0.00 C ATOM 0 H LEU A 25 40.944 4.206 7.056 1.00 0.00 H new ATOM 0 HA LEU A 25 41.408 2.074 8.938 1.00 0.00 H new ATOM 0 HB2 LEU A 25 43.283 3.204 7.880 1.00 0.00 H new ATOM 0 HB3 LEU A 25 42.695 4.780 8.371 1.00 0.00 H new ATOM 0 HG LEU A 25 43.130 4.306 10.725 1.00 0.00 H new ATOM 0 HD11 LEU A 25 44.042 2.131 11.472 1.00 0.00 H new ATOM 0 HD12 LEU A 25 42.433 1.936 10.738 1.00 0.00 H new ATOM 0 HD13 LEU A 25 43.891 1.497 9.816 1.00 0.00 H new ATOM 0 HD21 LEU A 25 45.591 3.909 10.639 1.00 0.00 H new ATOM 0 HD22 LEU A 25 45.430 3.299 8.975 1.00 0.00 H new ATOM 0 HD23 LEU A 25 45.076 5.005 9.335 1.00 0.00 H new