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 22 ASN : amide:sc= -1.23 K(o=-6.4,f=-10!) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -5.14! C(o=-6.4!,f=-8.7!) USER MOD Single : A 11 HIS : no HD1:sc= -3.57! C(o=-3.6!,f=-5.8!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1 X(o=-1,f=-1.4) USER MOD Single : A 18 HIS : no HE2:sc= -2.37 X(o=-2.4,f=-2.5) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.502 14.776 0.262 1.00 0.00 N ATOM 138 CA ARG A 10 51.042 14.806 0.307 1.00 0.00 C ATOM 139 C ARG A 10 50.454 13.657 -0.505 1.00 0.00 C ATOM 140 O ARG A 10 49.300 13.713 -0.930 1.00 0.00 O ATOM 141 CB ARG A 10 50.525 16.141 -0.237 1.00 0.00 C ATOM 142 CG ARG A 10 51.162 16.425 -1.599 1.00 0.00 C ATOM 143 CD ARG A 10 50.471 17.630 -2.242 1.00 0.00 C ATOM 144 NE ARG A 10 49.039 17.305 -2.497 1.00 0.00 N ATOM 145 CZ ARG A 10 48.310 18.099 -3.232 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.404 19.393 -3.087 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.486 17.600 -4.112 1.00 0.00 N ATOM 0 HA ARG A 10 50.730 14.696 1.345 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.440 16.110 -0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.761 16.945 0.460 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.227 16.623 -1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.070 15.552 -2.245 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.547 18.498 -1.587 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.968 17.891 -3.176 1.00 0.00 H new ATOM 0 HE ARG A 10 48.629 16.461 -2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.048 19.784 -2.399 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.834 20.013 -3.662 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.412 16.589 -4.225 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.916 18.221 -4.687 1.00 0.00 H new ATOM 161 N HIS A 11 51.251 12.610 -0.709 1.00 0.00 N ATOM 162 CA HIS A 11 50.800 11.440 -1.463 1.00 0.00 C ATOM 163 C HIS A 11 51.458 10.196 -0.945 1.00 0.00 C ATOM 164 O HIS A 11 52.603 10.226 -0.501 1.00 0.00 O ATOM 165 CB HIS A 11 51.086 11.607 -2.956 1.00 0.00 C ATOM 166 CG HIS A 11 50.332 12.794 -3.487 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.979 12.980 -3.246 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.727 13.865 -4.252 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.612 14.123 -3.854 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.639 14.702 -4.482 1.00 0.00 N ATOM 0 H HIS A 11 52.209 12.547 -0.365 1.00 0.00 H new ATOM 0 HA HIS A 11 49.722 11.348 -1.330 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.155 11.741 -3.118 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.792 10.706 -3.495 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.729 14.032 -4.619 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.609 14.523 -3.836 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.628 15.571 -5.016 1.00 0.00 H new ATOM 178 N ALA A 12 50.667 9.120 -0.986 1.00 0.00 N ATOM 179 CA ALA A 12 51.054 7.795 -0.501 1.00 0.00 C ATOM 180 C ALA A 12 51.137 7.807 0.997 1.00 0.00 C ATOM 181 O ALA A 12 50.698 6.881 1.670 1.00 0.00 O ATOM 182 CB ALA A 12 52.340 7.472 -0.957 1.00 0.00 C ATOM 0 H ALA A 12 49.721 9.148 -1.365 1.00 0.00 H new ATOM 0 HA ALA A 12 50.313 7.080 -0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.619 6.484 -0.590 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.350 7.471 -2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.053 8.210 -0.589 1.00 0.00 H new ATOM 188 N ALA A 13 51.461 9.009 1.517 1.00 0.00 N ATOM 189 CA ALA A 13 51.226 9.190 2.896 1.00 0.00 C ATOM 190 C ALA A 13 49.709 9.024 2.790 1.00 0.00 C ATOM 191 O ALA A 13 48.937 9.080 3.748 1.00 0.00 O ATOM 192 CB ALA A 13 51.627 10.580 3.371 1.00 0.00 C ATOM 0 H ALA A 13 51.859 9.801 1.012 1.00 0.00 H new ATOM 0 HA ALA A 13 51.760 8.547 3.595 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.427 10.671 4.439 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.690 10.735 3.186 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.051 11.330 2.829 1.00 0.00 H new ATOM 198 N LYS A 14 49.366 8.745 1.464 1.00 0.00 N ATOM 199 CA LYS A 14 48.012 8.466 1.003 1.00 0.00 C ATOM 200 C LYS A 14 47.914 7.049 0.449 1.00 0.00 C ATOM 201 O LYS A 14 48.766 6.231 0.712 1.00 0.00 O ATOM 202 CB LYS A 14 47.750 9.407 -0.155 1.00 0.00 C ATOM 203 CG LYS A 14 46.225 9.636 -0.405 1.00 0.00 C ATOM 204 CD LYS A 14 45.875 9.432 -1.888 1.00 0.00 C ATOM 205 CE LYS A 14 46.462 10.576 -2.719 1.00 0.00 C ATOM 206 NZ LYS A 14 46.179 10.338 -4.162 1.00 0.00 N ATOM 0 H LYS A 14 50.057 8.718 0.714 1.00 0.00 H new ATOM 0 HA LYS A 14 47.309 8.585 1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.230 10.365 0.043 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.207 9.003 -1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.644 8.946 0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.950 10.645 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.269 8.477 -2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 14 44.793 9.396 -2.015 1.00 0.00 H new ATOM 0 HE2 LYS A 14 46.031 11.526 -2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 14 47.537 10.644 -2.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.578 11.115 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 46.611 9.439 -4.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.151 10.294 -4.311 1.00 0.00 H new ATOM 220 N HIS A 15 46.864 6.804 -0.361 1.00 0.00 N ATOM 221 CA HIS A 15 46.623 5.504 -1.010 1.00 0.00 C ATOM 222 C HIS A 15 47.152 4.342 -0.184 1.00 0.00 C ATOM 223 O HIS A 15 47.393 3.262 -0.716 1.00 0.00 O ATOM 224 CB HIS A 15 47.283 5.475 -2.392 1.00 0.00 C ATOM 225 CG HIS A 15 46.846 4.239 -3.131 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.739 3.249 -3.510 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.613 3.821 -3.567 1.00 0.00 C ATOM 228 CE1 HIS A 15 47.037 2.292 -4.143 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.736 2.591 -4.205 1.00 0.00 N ATOM 0 H HIS A 15 46.158 7.506 -0.583 1.00 0.00 H new ATOM 0 HA HIS A 15 45.543 5.390 -1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.008 6.366 -2.957 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.368 5.485 -2.289 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.689 4.364 -3.435 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.472 1.392 -4.551 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.993 2.036 -4.629 1.00 0.00 H new ATOM 237 N ILE A 16 47.330 4.585 1.106 1.00 0.00 N ATOM 238 CA ILE A 16 47.835 3.596 2.024 1.00 0.00 C ATOM 239 C ILE A 16 48.073 4.225 3.350 1.00 0.00 C ATOM 240 O ILE A 16 47.602 3.764 4.389 1.00 0.00 O ATOM 241 CB ILE A 16 49.107 2.869 1.489 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.769 2.067 2.634 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.131 3.879 0.903 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.804 1.059 2.089 1.00 0.00 C ATOM 0 H ILE A 16 47.124 5.484 1.541 1.00 0.00 H new ATOM 0 HA ILE A 16 47.079 2.818 2.131 1.00 0.00 H new ATOM 0 HB ILE A 16 48.800 2.193 0.691 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.257 2.753 3.327 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.003 1.535 3.198 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.006 3.340 0.539 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.672 4.425 0.079 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.435 4.581 1.679 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.251 0.512 2.919 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.310 0.358 1.416 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.583 1.595 1.546 1.00 0.00 H new ATOM 256 N GLY A 17 48.715 5.319 3.276 1.00 0.00 N ATOM 257 CA GLY A 17 48.942 6.112 4.442 1.00 0.00 C ATOM 258 C GLY A 17 47.608 6.708 4.805 1.00 0.00 C ATOM 259 O GLY A 17 47.403 7.210 5.909 1.00 0.00 O ATOM 0 H GLY A 17 49.103 5.703 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.332 5.503 5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.678 6.892 4.246 1.00 0.00 H new ATOM 263 N HIS A 18 46.668 6.606 3.838 1.00 0.00 N ATOM 264 CA HIS A 18 45.303 7.103 4.040 1.00 0.00 C ATOM 265 C HIS A 18 44.390 5.950 4.474 1.00 0.00 C ATOM 266 O HIS A 18 43.619 6.101 5.419 1.00 0.00 O ATOM 267 CB HIS A 18 44.761 7.746 2.736 1.00 0.00 C ATOM 268 CG HIS A 18 44.966 9.244 2.754 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.958 9.845 3.513 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.313 10.267 2.111 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.874 11.172 3.310 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.889 11.484 2.465 1.00 0.00 N ATOM 0 H HIS A 18 46.834 6.188 2.923 1.00 0.00 H new ATOM 0 HA HIS A 18 45.319 7.863 4.821 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.269 7.315 1.873 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.700 7.520 2.627 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.629 9.368 4.115 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.480 10.146 1.434 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.525 11.898 3.775 1.00 0.00 H new ATOM 280 N ALA A 19 44.479 4.802 3.783 1.00 0.00 N ATOM 281 CA ALA A 19 43.638 3.647 4.126 1.00 0.00 C ATOM 282 C ALA A 19 43.746 2.564 3.052 1.00 0.00 C ATOM 283 O ALA A 19 42.950 1.626 3.031 1.00 0.00 O ATOM 284 CB ALA A 19 42.170 4.085 4.272 1.00 0.00 C ATOM 0 H ALA A 19 45.113 4.651 2.998 1.00 0.00 H new ATOM 0 HA ALA A 19 43.988 3.239 5.074 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.556 3.221 4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.090 4.832 5.062 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.823 4.513 3.332 1.00 0.00 H new ATOM 290 N ALA A 20 44.713 2.705 2.156 1.00 0.00 N ATOM 291 CA ALA A 20 44.884 1.735 1.080 1.00 0.00 C ATOM 292 C ALA A 20 43.609 1.678 0.250 1.00 0.00 C ATOM 293 O ALA A 20 43.450 0.828 -0.626 1.00 0.00 O ATOM 294 CB ALA A 20 45.204 0.361 1.657 1.00 0.00 C ATOM 0 H ALA A 20 45.385 3.472 2.151 1.00 0.00 H new ATOM 0 HA ALA A 20 45.714 2.040 0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.329 -0.355 0.844 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.125 0.416 2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.387 0.038 2.302 1.00 0.00 H new ATOM 300 N VAL A 21 42.705 2.607 0.547 1.00 0.00 N ATOM 301 CA VAL A 21 41.424 2.708 -0.144 1.00 0.00 C ATOM 302 C VAL A 21 41.003 4.172 -0.191 1.00 0.00 C ATOM 303 O VAL A 21 40.044 4.525 -0.871 1.00 0.00 O ATOM 304 CB VAL A 21 40.336 1.900 0.596 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.019 1.940 -0.197 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.805 0.447 0.756 1.00 0.00 C ATOM 0 H VAL A 21 42.840 3.311 1.273 1.00 0.00 H new ATOM 0 HA VAL A 21 41.536 2.306 -1.151 1.00 0.00 H new ATOM 0 HB VAL A 21 40.166 2.339 1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.258 1.367 0.333 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.688 2.973 -0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.176 1.508 -1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.040 -0.127 1.278 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.978 0.010 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.731 0.425 1.331 1.00 0.00 H new ATOM 316 N ASN A 22 41.755 5.001 0.554 1.00 0.00 N ATOM 317 CA ASN A 22 41.524 6.456 0.655 1.00 0.00 C ATOM 318 C ASN A 22 40.790 6.788 1.950 1.00 0.00 C ATOM 319 O ASN A 22 41.045 7.817 2.575 1.00 0.00 O ATOM 320 CB ASN A 22 40.722 7.008 -0.539 1.00 0.00 C ATOM 321 CG ASN A 22 40.885 8.530 -0.614 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.428 9.141 0.285 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.434 9.171 -1.658 1.00 0.00 N ATOM 0 H ASN A 22 42.548 4.679 1.109 1.00 0.00 H new ATOM 0 HA ASN A 22 42.505 6.931 0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.069 6.550 -1.465 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.668 6.751 -0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.538 10.184 -1.719 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.978 8.659 -2.413 1.00 0.00 H new ATOM 330 N HIS A 23 39.875 5.908 2.341 1.00 0.00 N ATOM 331 CA HIS A 23 39.092 6.107 3.560 1.00 0.00 C ATOM 332 C HIS A 23 38.507 4.788 4.044 1.00 0.00 C ATOM 333 O HIS A 23 37.737 4.141 3.335 1.00 0.00 O ATOM 334 CB HIS A 23 37.955 7.098 3.295 1.00 0.00 C ATOM 335 CG HIS A 23 38.525 8.467 3.046 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.872 8.904 1.776 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.814 9.509 3.893 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.346 10.158 1.894 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.332 10.575 3.163 1.00 0.00 N ATOM 0 H HIS A 23 39.656 5.050 1.834 1.00 0.00 H new ATOM 0 HA HIS A 23 39.753 6.505 4.330 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.371 6.774 2.434 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.277 7.125 4.148 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.662 9.502 4.962 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.695 10.754 1.064 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.636 11.481 3.521 1.00 0.00 H new ATOM 347 N TYR A 24 38.864 4.402 5.266 1.00 0.00 N ATOM 348 CA TYR A 24 38.350 3.166 5.839 1.00 0.00 C ATOM 349 C TYR A 24 36.828 3.190 5.817 1.00 0.00 C ATOM 350 O TYR A 24 36.174 2.181 6.079 1.00 0.00 O ATOM 351 CB TYR A 24 38.839 3.007 7.282 1.00 0.00 C ATOM 352 CG TYR A 24 40.324 2.711 7.290 1.00 0.00 C ATOM 353 CD1 TYR A 24 40.791 1.448 6.864 1.00 0.00 C ATOM 354 CD2 TYR A 24 41.246 3.691 7.726 1.00 0.00 C ATOM 355 CE1 TYR A 24 42.173 1.164 6.875 1.00 0.00 C ATOM 356 CE2 TYR A 24 42.628 3.408 7.735 1.00 0.00 C ATOM 357 CZ TYR A 24 43.093 2.144 7.310 1.00 0.00 C ATOM 358 OH TYR A 24 44.429 1.824 7.435 1.00 0.00 O ATOM 0 H TYR A 24 39.500 4.922 5.871 1.00 0.00 H new ATOM 0 HA TYR A 24 38.712 2.325 5.248 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.637 3.917 7.847 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.295 2.200 7.773 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.089 0.698 6.529 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.891 4.657 8.053 1.00 0.00 H new ATOM 0 HE1 TYR A 24 42.528 0.197 6.551 1.00 0.00 H new ATOM 0 HE2 TYR A 24 43.331 4.158 8.067 1.00 0.00 H new ATOM 0 HH TYR A 24 44.926 2.610 7.744 1.00 0.00 H new ATOM 368 N LEU A 25 36.273 4.357 5.504 1.00 0.00 N ATOM 369 CA LEU A 25 34.823 4.514 5.450 1.00 0.00 C ATOM 370 C LEU A 25 34.232 3.592 4.380 1.00 0.00 C ATOM 371 O LEU A 25 34.484 3.767 3.188 1.00 0.00 O ATOM 372 CB LEU A 25 34.472 5.985 5.146 1.00 0.00 C ATOM 373 CG LEU A 25 33.084 6.339 5.701 1.00 0.00 C ATOM 374 CD1 LEU A 25 32.779 7.808 5.394 1.00 0.00 C ATOM 375 CD2 LEU A 25 32.013 5.442 5.058 1.00 0.00 C ATOM 0 H LEU A 25 36.800 5.202 5.285 1.00 0.00 H new ATOM 0 HA LEU A 25 34.396 4.240 6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.223 6.641 5.586 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.492 6.154 4.069 1.00 0.00 H new ATOM 0 HG LEU A 25 33.075 6.179 6.779 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.795 8.065 5.786 1.00 0.00 H new ATOM 0 HD12 LEU A 25 33.532 8.442 5.862 1.00 0.00 H new ATOM 0 HD13 LEU A 25 32.792 7.965 4.315 1.00 0.00 H new ATOM 0 HD21 LEU A 25 31.033 5.701 5.458 1.00 0.00 H new ATOM 0 HD22 LEU A 25 32.015 5.590 3.978 1.00 0.00 H new ATOM 0 HD23 LEU A 25 32.231 4.398 5.281 1.00 0.00 H new