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+ -159:sc= -0.0818 (180deg=-0.791) USER MOD Set 1.2: A 22 ASN : amide:sc= 0 X(o=-0.082,f=-0.082) USER MOD Single : A 11 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.17) USER MOD Single : A 15 HIS : no HD1:sc= -1.75! C(o=-1.8!,f=-3!) USER MOD Single : A 18 HIS : no HD1:sc= -2.2 X(o=-2.2,f=-2.5) USER MOD Single : A 23 HIS : no HD1:sc= -2.47! C(o=-2.5!,f=-8.1!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.254 14.498 -0.183 1.00 0.00 N ATOM 138 CA ARG A 10 50.858 14.637 -0.612 1.00 0.00 C ATOM 139 C ARG A 10 50.386 13.349 -1.271 1.00 0.00 C ATOM 140 O ARG A 10 49.232 13.234 -1.683 1.00 0.00 O ATOM 141 CB ARG A 10 50.730 15.797 -1.602 1.00 0.00 C ATOM 142 CG ARG A 10 51.176 17.096 -0.927 1.00 0.00 C ATOM 143 CD ARG A 10 50.855 18.282 -1.839 1.00 0.00 C ATOM 144 NE ARG A 10 49.392 18.310 -2.121 1.00 0.00 N ATOM 145 CZ ARG A 10 48.556 18.697 -1.195 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.400 19.968 -0.946 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.877 17.812 -0.518 1.00 0.00 N ATOM 0 HA ARG A 10 50.239 14.840 0.262 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.341 15.605 -2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.698 15.887 -1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.669 17.213 0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.246 17.062 -0.720 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.163 19.214 -1.364 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.414 18.200 -2.771 1.00 0.00 H new ATOM 0 HE ARG A 10 49.044 18.027 -3.037 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.931 20.660 -1.475 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.747 20.270 -0.223 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.999 16.818 -0.712 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.224 18.114 0.205 1.00 0.00 H new ATOM 161 N HIS A 11 51.291 12.375 -1.353 1.00 0.00 N ATOM 162 CA HIS A 11 50.975 11.077 -1.951 1.00 0.00 C ATOM 163 C HIS A 11 51.623 9.978 -1.165 1.00 0.00 C ATOM 164 O HIS A 11 52.702 10.156 -0.603 1.00 0.00 O ATOM 165 CB HIS A 11 51.424 11.025 -3.411 1.00 0.00 C ATOM 166 CG HIS A 11 50.641 12.025 -4.215 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.425 11.713 -4.800 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.889 13.337 -4.541 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.988 12.812 -5.440 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.842 13.830 -5.315 1.00 0.00 N ATOM 0 H HIS A 11 52.249 12.459 -1.013 1.00 0.00 H new ATOM 0 HA HIS A 11 49.894 10.940 -1.926 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.490 11.241 -3.482 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.274 10.023 -3.813 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.762 13.899 -4.243 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.059 12.864 -5.988 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.748 14.768 -5.703 1.00 0.00 H new ATOM 178 N ALA A 12 50.897 8.859 -1.116 1.00 0.00 N ATOM 179 CA ALA A 12 51.278 7.657 -0.378 1.00 0.00 C ATOM 180 C ALA A 12 51.142 7.907 1.093 1.00 0.00 C ATOM 181 O ALA A 12 50.632 7.078 1.841 1.00 0.00 O ATOM 182 CB ALA A 12 52.635 7.371 -0.588 1.00 0.00 C ATOM 0 H ALA A 12 50.005 8.763 -1.602 1.00 0.00 H new ATOM 0 HA ALA A 12 50.639 6.842 -0.717 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.908 6.473 -0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.812 7.208 -1.651 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.241 8.209 -0.243 1.00 0.00 H new ATOM 188 N ALA A 13 51.378 9.185 1.457 1.00 0.00 N ATOM 189 CA ALA A 13 50.958 9.571 2.749 1.00 0.00 C ATOM 190 C ALA A 13 49.470 9.321 2.498 1.00 0.00 C ATOM 191 O ALA A 13 48.590 9.488 3.342 1.00 0.00 O ATOM 192 CB ALA A 13 51.257 11.037 3.038 1.00 0.00 C ATOM 0 H ALA A 13 51.831 9.902 0.890 1.00 0.00 H new ATOM 0 HA ALA A 13 51.417 9.068 3.600 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.916 11.287 4.043 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.331 11.210 2.966 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.738 11.664 2.313 1.00 0.00 H new ATOM 198 N LYS A 14 49.296 8.819 1.210 1.00 0.00 N ATOM 199 CA LYS A 14 48.008 8.410 0.657 1.00 0.00 C ATOM 200 C LYS A 14 47.981 6.922 0.343 1.00 0.00 C ATOM 201 O LYS A 14 48.886 6.194 0.689 1.00 0.00 O ATOM 202 CB LYS A 14 47.879 9.120 -0.674 1.00 0.00 C ATOM 203 CG LYS A 14 46.426 9.110 -1.232 1.00 0.00 C ATOM 204 CD LYS A 14 46.095 10.456 -1.894 1.00 0.00 C ATOM 205 CE LYS A 14 44.657 10.429 -2.415 1.00 0.00 C ATOM 206 NZ LYS A 14 44.488 9.278 -3.347 1.00 0.00 N ATOM 0 H LYS A 14 50.070 8.702 0.556 1.00 0.00 H new ATOM 0 HA LYS A 14 47.219 8.642 1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.212 10.152 -0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.543 8.647 -1.397 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.314 8.304 -1.957 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.721 8.912 -0.424 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.217 11.266 -1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.786 10.650 -2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.959 10.342 -1.582 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.427 11.363 -2.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.667 9.447 -3.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.343 9.176 -3.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.337 8.407 -2.799 1.00 0.00 H new ATOM 220 N HIS A 15 46.925 6.512 -0.371 1.00 0.00 N ATOM 221 CA HIS A 15 46.737 5.125 -0.810 1.00 0.00 C ATOM 222 C HIS A 15 47.264 4.129 0.208 1.00 0.00 C ATOM 223 O HIS A 15 47.479 2.963 -0.114 1.00 0.00 O ATOM 224 CB HIS A 15 47.451 4.908 -2.146 1.00 0.00 C ATOM 225 CG HIS A 15 47.097 3.551 -2.691 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.939 2.458 -2.557 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.996 3.096 -3.375 1.00 0.00 C ATOM 228 CE1 HIS A 15 47.338 1.409 -3.148 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.151 1.743 -3.662 1.00 0.00 N ATOM 0 H HIS A 15 46.173 7.137 -0.662 1.00 0.00 H new ATOM 0 HA HIS A 15 45.666 4.957 -0.920 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.161 5.683 -2.855 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.530 4.987 -2.011 1.00 0.00 H new ATOM 0 HD2 HIS A 15 45.141 3.696 -3.648 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.763 0.418 -3.200 1.00 0.00 H new ATOM 0 HE2 HIS A 15 45.498 1.136 -4.158 1.00 0.00 H new ATOM 237 N ILE A 16 47.459 4.603 1.429 1.00 0.00 N ATOM 238 CA ILE A 16 47.953 3.785 2.502 1.00 0.00 C ATOM 239 C ILE A 16 48.160 4.621 3.711 1.00 0.00 C ATOM 240 O ILE A 16 47.734 4.290 4.817 1.00 0.00 O ATOM 241 CB ILE A 16 49.242 2.997 2.116 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.911 2.409 3.390 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.243 3.927 1.373 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.766 1.177 3.045 1.00 0.00 C ATOM 0 H ILE A 16 47.275 5.571 1.694 1.00 0.00 H new ATOM 0 HA ILE A 16 47.201 3.027 2.719 1.00 0.00 H new ATOM 0 HB ILE A 16 48.963 2.179 1.451 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.535 3.169 3.861 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.144 2.133 4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.138 3.363 1.110 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.777 4.312 0.466 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.517 4.759 2.022 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.223 0.785 3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.135 0.410 2.596 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.547 1.462 2.340 1.00 0.00 H new ATOM 256 N GLY A 17 48.709 5.744 3.459 1.00 0.00 N ATOM 257 CA GLY A 17 48.869 6.720 4.492 1.00 0.00 C ATOM 258 C GLY A 17 47.505 7.327 4.685 1.00 0.00 C ATOM 259 O GLY A 17 47.227 7.992 5.682 1.00 0.00 O ATOM 0 H GLY A 17 49.062 6.024 2.544 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.229 6.261 5.413 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.599 7.477 4.207 1.00 0.00 H new ATOM 263 N HIS A 18 46.622 7.037 3.701 1.00 0.00 N ATOM 264 CA HIS A 18 45.237 7.510 3.753 1.00 0.00 C ATOM 265 C HIS A 18 44.373 6.453 4.448 1.00 0.00 C ATOM 266 O HIS A 18 43.569 6.784 5.317 1.00 0.00 O ATOM 267 CB HIS A 18 44.702 7.779 2.318 1.00 0.00 C ATOM 268 CG HIS A 18 44.733 9.258 1.999 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.900 9.823 1.046 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.485 10.293 2.499 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.168 11.140 1.001 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.127 11.480 1.867 1.00 0.00 N ATOM 0 H HIS A 18 46.849 6.484 2.875 1.00 0.00 H new ATOM 0 HA HIS A 18 45.195 8.444 4.314 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.305 7.234 1.592 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.682 7.405 2.230 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.239 10.200 3.266 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.669 11.838 0.345 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.514 12.410 2.030 1.00 0.00 H new ATOM 280 N ALA A 19 44.550 5.182 4.057 1.00 0.00 N ATOM 281 CA ALA A 19 43.777 4.081 4.648 1.00 0.00 C ATOM 282 C ALA A 19 43.873 2.840 3.761 1.00 0.00 C ATOM 283 O ALA A 19 43.097 1.897 3.914 1.00 0.00 O ATOM 284 CB ALA A 19 42.301 4.485 4.814 1.00 0.00 C ATOM 0 H ALA A 19 45.216 4.893 3.340 1.00 0.00 H new ATOM 0 HA ALA A 19 44.193 3.857 5.630 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.744 3.657 5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.233 5.355 5.467 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.879 4.730 3.839 1.00 0.00 H new ATOM 290 N ALA A 20 44.813 2.854 2.824 1.00 0.00 N ATOM 291 CA ALA A 20 44.976 1.729 1.913 1.00 0.00 C ATOM 292 C ALA A 20 43.673 1.499 1.161 1.00 0.00 C ATOM 293 O ALA A 20 43.506 0.502 0.459 1.00 0.00 O ATOM 294 CB ALA A 20 45.367 0.478 2.689 1.00 0.00 C ATOM 0 H ALA A 20 45.467 3.623 2.676 1.00 0.00 H new ATOM 0 HA ALA A 20 45.769 1.952 1.199 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.486 -0.356 1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.307 0.653 3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.588 0.241 3.413 1.00 0.00 H new ATOM 300 N VAL A 21 42.749 2.446 1.323 1.00 0.00 N ATOM 301 CA VAL A 21 41.439 2.382 0.676 1.00 0.00 C ATOM 302 C VAL A 21 41.015 3.784 0.253 1.00 0.00 C ATOM 303 O VAL A 21 40.026 3.947 -0.458 1.00 0.00 O ATOM 304 CB VAL A 21 40.383 1.814 1.647 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.999 1.801 0.975 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.783 0.387 2.044 1.00 0.00 C ATOM 0 H VAL A 21 42.886 3.274 1.903 1.00 0.00 H new ATOM 0 HA VAL A 21 41.512 1.730 -0.194 1.00 0.00 H new ATOM 0 HB VAL A 21 40.333 2.442 2.536 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.261 1.398 1.669 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.720 2.817 0.698 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.034 1.178 0.081 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.041 -0.021 2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.835 -0.238 1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.758 0.405 2.532 1.00 0.00 H new ATOM 316 N ASN A 22 41.795 4.778 0.716 1.00 0.00 N ATOM 317 CA ASN A 22 41.573 6.212 0.434 1.00 0.00 C ATOM 318 C ASN A 22 41.008 6.907 1.667 1.00 0.00 C ATOM 319 O ASN A 22 41.339 8.060 1.948 1.00 0.00 O ATOM 320 CB ASN A 22 40.624 6.449 -0.753 1.00 0.00 C ATOM 321 CG ASN A 22 40.709 7.912 -1.196 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.713 8.339 -1.732 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.692 8.704 -0.992 1.00 0.00 N ATOM 0 H ASN A 22 42.610 4.607 1.305 1.00 0.00 H new ATOM 0 HA ASN A 22 42.544 6.630 0.169 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.890 5.792 -1.581 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.601 6.204 -0.468 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.740 9.681 -1.282 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.849 8.346 -0.542 1.00 0.00 H new ATOM 330 N HIS A 23 40.155 6.199 2.397 1.00 0.00 N ATOM 331 CA HIS A 23 39.546 6.756 3.603 1.00 0.00 C ATOM 332 C HIS A 23 38.976 5.640 4.478 1.00 0.00 C ATOM 333 O HIS A 23 39.713 4.972 5.202 1.00 0.00 O ATOM 334 CB HIS A 23 38.439 7.744 3.216 1.00 0.00 C ATOM 335 CG HIS A 23 37.778 8.278 4.459 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.672 7.665 5.028 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.055 9.363 5.251 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.327 8.380 6.115 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.138 9.427 6.297 1.00 0.00 N ATOM 0 H HIS A 23 39.869 5.244 2.179 1.00 0.00 H new ATOM 0 HA HIS A 23 40.311 7.283 4.173 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.858 8.565 2.634 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.701 7.249 2.584 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.862 10.062 5.088 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.496 8.137 6.761 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.094 10.123 7.042 1.00 0.00 H new ATOM 347 N TYR A 24 37.662 5.444 4.412 1.00 0.00 N ATOM 348 CA TYR A 24 37.014 4.409 5.208 1.00 0.00 C ATOM 349 C TYR A 24 37.405 4.544 6.675 1.00 0.00 C ATOM 350 O TYR A 24 37.192 3.629 7.473 1.00 0.00 O ATOM 351 CB TYR A 24 37.413 3.024 4.694 1.00 0.00 C ATOM 352 CG TYR A 24 36.578 1.969 5.388 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.157 1.127 6.365 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.213 1.827 5.057 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.371 0.146 7.008 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.427 0.846 5.701 1.00 0.00 C ATOM 357 CZ TYR A 24 35.005 0.005 6.676 1.00 0.00 C ATOM 358 OH TYR A 24 34.275 -1.040 7.202 1.00 0.00 O ATOM 0 H TYR A 24 37.030 5.984 3.820 1.00 0.00 H new ATOM 0 HA TYR A 24 35.934 4.529 5.118 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.266 2.968 3.615 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.472 2.846 4.881 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.201 1.234 6.620 1.00 0.00 H new ATOM 0 HD2 TYR A 24 34.769 2.469 4.311 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.814 -0.497 7.754 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.383 0.739 5.447 1.00 0.00 H new ATOM 0 HH TYR A 24 33.352 -0.992 6.875 1.00 0.00 H new ATOM 368 N LEU A 25 37.979 5.690 7.024 1.00 0.00 N ATOM 369 CA LEU A 25 38.398 5.937 8.400 1.00 0.00 C ATOM 370 C LEU A 25 39.289 4.801 8.895 1.00 0.00 C ATOM 371 O LEU A 25 40.165 4.327 8.171 1.00 0.00 O ATOM 372 CB LEU A 25 37.161 6.060 9.302 1.00 0.00 C ATOM 373 CG LEU A 25 37.554 6.592 10.702 1.00 0.00 C ATOM 374 CD1 LEU A 25 37.742 8.121 10.673 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.447 6.245 11.708 1.00 0.00 C ATOM 0 H LEU A 25 38.164 6.458 6.379 1.00 0.00 H new ATOM 0 HA LEU A 25 38.966 6.867 8.435 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.436 6.732 8.843 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.678 5.088 9.400 1.00 0.00 H new ATOM 0 HG LEU A 25 38.494 6.126 10.997 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.018 8.473 11.667 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.531 8.377 9.966 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.811 8.596 10.365 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.722 6.619 12.694 1.00 0.00 H new ATOM 0 HD22 LEU A 25 35.511 6.706 11.393 1.00 0.00 H new ATOM 0 HD23 LEU A 25 36.321 5.163 11.752 1.00 0.00 H new