USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 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= -0.193 K(o=-0.92,f=-5.6!) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -0.729 K(o=-0.92,f=-3.1) USER MOD Single : A 11 HIS : no HD1:sc= -0.235 K(o=-0.24,f=-0.79) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.898 X(o=-0.9,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= -1.99 X(o=-2,f=-2.3) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.296 15.421 -0.109 1.00 0.00 N ATOM 138 CA ARG A 10 49.858 15.276 -0.343 1.00 0.00 C ATOM 139 C ARG A 10 49.567 13.998 -1.122 1.00 0.00 C ATOM 140 O ARG A 10 48.557 13.904 -1.818 1.00 0.00 O ATOM 141 CB ARG A 10 49.314 16.485 -1.122 1.00 0.00 C ATOM 142 CG ARG A 10 50.135 16.724 -2.420 1.00 0.00 C ATOM 143 CD ARG A 10 51.245 17.755 -2.177 1.00 0.00 C ATOM 144 NE ARG A 10 50.649 19.121 -2.137 1.00 0.00 N ATOM 145 CZ ARG A 10 51.388 20.148 -1.815 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.861 21.152 -1.169 1.00 0.00 N ATOM 147 NH2 ARG A 10 52.651 20.171 -2.140 1.00 0.00 N ATOM 0 HA ARG A 10 49.363 15.223 0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.267 16.318 -1.375 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.353 17.375 -0.494 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.572 15.784 -2.758 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.475 17.073 -3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.756 17.541 -1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.992 17.695 -2.968 1.00 0.00 H new ATOM 0 HE ARG A 10 49.663 19.253 -2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.873 21.134 -0.916 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.437 21.955 -0.917 1.00 0.00 H new ATOM 0 HH21 ARG A 10 53.062 19.386 -2.646 1.00 0.00 H new ATOM 0 HH22 ARG A 10 53.228 20.974 -1.888 1.00 0.00 H new ATOM 161 N HIS A 11 50.452 13.015 -0.996 1.00 0.00 N ATOM 162 CA HIS A 11 50.266 11.747 -1.693 1.00 0.00 C ATOM 163 C HIS A 11 51.090 10.662 -1.066 1.00 0.00 C ATOM 164 O HIS A 11 52.167 10.913 -0.531 1.00 0.00 O ATOM 165 CB HIS A 11 50.609 11.888 -3.179 1.00 0.00 C ATOM 166 CG HIS A 11 50.165 10.657 -3.922 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.879 10.153 -3.813 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.824 9.821 -4.789 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.804 9.060 -4.594 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.962 8.812 -5.212 1.00 0.00 N ATOM 0 H HIS A 11 51.296 13.069 -0.425 1.00 0.00 H new ATOM 0 HA HIS A 11 49.215 11.470 -1.606 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.120 12.770 -3.593 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.683 12.031 -3.302 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.854 9.929 -5.096 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.916 8.457 -4.707 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.170 8.048 -5.855 1.00 0.00 H new ATOM 178 N ALA A 12 50.511 9.460 -1.134 1.00 0.00 N ATOM 179 CA ALA A 12 51.071 8.234 -0.573 1.00 0.00 C ATOM 180 C ALA A 12 51.014 8.280 0.923 1.00 0.00 C ATOM 181 O ALA A 12 50.650 7.310 1.582 1.00 0.00 O ATOM 182 CB ALA A 12 52.432 8.139 -0.895 1.00 0.00 C ATOM 0 H ALA A 12 49.613 9.312 -1.595 1.00 0.00 H new ATOM 0 HA ALA A 12 50.499 7.398 -0.974 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.843 7.222 -0.473 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.549 8.124 -1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.964 8.997 -0.484 1.00 0.00 H new ATOM 188 N ALA A 13 51.141 9.521 1.442 1.00 0.00 N ATOM 189 CA ALA A 13 50.780 9.685 2.797 1.00 0.00 C ATOM 190 C ALA A 13 49.313 9.300 2.603 1.00 0.00 C ATOM 191 O ALA A 13 48.486 9.254 3.512 1.00 0.00 O ATOM 192 CB ALA A 13 50.942 11.126 3.265 1.00 0.00 C ATOM 0 H ALA A 13 51.472 10.352 0.952 1.00 0.00 H new ATOM 0 HA ALA A 13 51.351 9.132 3.543 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.652 11.203 4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.983 11.430 3.153 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.307 11.777 2.664 1.00 0.00 H new ATOM 198 N LYS A 14 49.097 8.953 1.271 1.00 0.00 N ATOM 199 CA LYS A 14 47.822 8.473 0.745 1.00 0.00 C ATOM 200 C LYS A 14 47.925 7.046 0.233 1.00 0.00 C ATOM 201 O LYS A 14 48.923 6.384 0.418 1.00 0.00 O ATOM 202 CB LYS A 14 47.529 9.329 -0.467 1.00 0.00 C ATOM 203 CG LYS A 14 46.048 9.240 -0.935 1.00 0.00 C ATOM 204 CD LYS A 14 45.552 10.618 -1.398 1.00 0.00 C ATOM 205 CE LYS A 14 44.191 10.473 -2.080 1.00 0.00 C ATOM 206 NZ LYS A 14 43.628 11.825 -2.355 1.00 0.00 N ATOM 0 H LYS A 14 49.828 9.012 0.562 1.00 0.00 H new ATOM 0 HA LYS A 14 47.068 8.518 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.769 10.367 -0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.181 9.024 -1.286 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.959 8.521 -1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.423 8.876 -0.120 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.472 11.292 -0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.270 11.061 -2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.296 9.915 -3.010 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.511 9.907 -1.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.702 11.728 -2.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.514 12.342 -1.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.274 12.350 -2.978 1.00 0.00 H new ATOM 220 N HIS A 15 46.865 6.619 -0.463 1.00 0.00 N ATOM 221 CA HIS A 15 46.785 5.289 -1.077 1.00 0.00 C ATOM 222 C HIS A 15 47.486 4.235 -0.239 1.00 0.00 C ATOM 223 O HIS A 15 47.801 3.156 -0.734 1.00 0.00 O ATOM 224 CB HIS A 15 47.410 5.328 -2.474 1.00 0.00 C ATOM 225 CG HIS A 15 47.109 4.044 -3.199 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.892 3.392 -3.074 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.858 3.280 -4.060 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.943 2.288 -3.841 1.00 0.00 C ATOM 229 NE2 HIS A 15 47.117 2.172 -4.465 1.00 0.00 N ATOM 0 H HIS A 15 46.034 7.190 -0.617 1.00 0.00 H new ATOM 0 HA HIS A 15 45.731 5.018 -1.143 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.016 6.175 -3.036 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.488 5.470 -2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.867 3.504 -4.375 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.132 1.581 -3.940 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.409 1.431 -5.102 1.00 0.00 H new ATOM 237 N ILE A 16 47.714 4.563 1.024 1.00 0.00 N ATOM 238 CA ILE A 16 48.366 3.675 1.946 1.00 0.00 C ATOM 239 C ILE A 16 48.574 4.368 3.241 1.00 0.00 C ATOM 240 O ILE A 16 48.283 3.843 4.317 1.00 0.00 O ATOM 241 CB ILE A 16 49.695 3.091 1.383 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.510 2.410 2.521 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.544 4.215 0.723 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.377 1.271 1.958 1.00 0.00 C ATOM 0 H ILE A 16 47.447 5.460 1.430 1.00 0.00 H new ATOM 0 HA ILE A 16 47.713 2.816 2.104 1.00 0.00 H new ATOM 0 HB ILE A 16 49.451 2.344 0.627 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.144 3.148 3.013 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.831 2.017 3.278 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.470 3.791 0.334 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.980 4.665 -0.094 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.778 4.978 1.466 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.939 0.807 2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.737 0.525 1.487 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.070 1.673 1.219 1.00 0.00 H new ATOM 256 N GLY A 17 48.966 5.574 3.113 1.00 0.00 N ATOM 257 CA GLY A 17 49.097 6.419 4.257 1.00 0.00 C ATOM 258 C GLY A 17 47.695 6.844 4.605 1.00 0.00 C ATOM 259 O GLY A 17 47.426 7.352 5.692 1.00 0.00 O ATOM 0 H GLY A 17 49.207 6.013 2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.563 5.887 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.726 7.282 4.038 1.00 0.00 H new ATOM 263 N HIS A 18 46.772 6.581 3.646 1.00 0.00 N ATOM 264 CA HIS A 18 45.356 6.894 3.847 1.00 0.00 C ATOM 265 C HIS A 18 44.644 5.660 4.413 1.00 0.00 C ATOM 266 O HIS A 18 43.856 5.778 5.350 1.00 0.00 O ATOM 267 CB HIS A 18 44.699 7.321 2.506 1.00 0.00 C ATOM 268 CG HIS A 18 44.610 8.829 2.402 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.699 9.455 1.566 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.310 9.839 3.017 1.00 0.00 C ATOM 271 CE1 HIS A 18 43.870 10.782 1.700 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.840 11.071 2.573 1.00 0.00 N ATOM 0 H HIS A 18 46.989 6.159 2.743 1.00 0.00 H new ATOM 0 HA HIS A 18 45.267 7.722 4.550 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.280 6.929 1.671 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.701 6.888 2.431 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.104 9.698 3.735 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.294 11.524 1.167 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.166 11.996 2.853 1.00 0.00 H new ATOM 280 N ALA A 19 44.926 4.480 3.839 1.00 0.00 N ATOM 281 CA ALA A 19 44.297 3.235 4.303 1.00 0.00 C ATOM 282 C ALA A 19 44.512 2.119 3.281 1.00 0.00 C ATOM 283 O ALA A 19 43.880 1.066 3.362 1.00 0.00 O ATOM 284 CB ALA A 19 42.787 3.447 4.526 1.00 0.00 C ATOM 0 H ALA A 19 45.577 4.362 3.063 1.00 0.00 H new ATOM 0 HA ALA A 19 44.760 2.949 5.248 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.336 2.516 4.869 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.635 4.222 5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.320 3.753 3.590 1.00 0.00 H new ATOM 290 N ALA A 20 45.388 2.358 2.313 1.00 0.00 N ATOM 291 CA ALA A 20 45.648 1.364 1.277 1.00 0.00 C ATOM 292 C ALA A 20 44.348 1.045 0.557 1.00 0.00 C ATOM 293 O ALA A 20 44.265 0.109 -0.236 1.00 0.00 O ATOM 294 CB ALA A 20 46.237 0.102 1.894 1.00 0.00 C ATOM 0 H ALA A 20 45.925 3.220 2.223 1.00 0.00 H new ATOM 0 HA ALA A 20 46.369 1.762 0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.426 -0.632 1.111 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.173 0.346 2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.534 -0.312 2.617 1.00 0.00 H new ATOM 300 N VAL A 21 43.330 1.848 0.860 1.00 0.00 N ATOM 301 CA VAL A 21 42.005 1.691 0.271 1.00 0.00 C ATOM 302 C VAL A 21 41.354 3.061 0.133 1.00 0.00 C ATOM 303 O VAL A 21 40.301 3.190 -0.488 1.00 0.00 O ATOM 304 CB VAL A 21 41.111 0.809 1.169 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.725 0.632 0.521 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.779 -0.560 1.364 1.00 0.00 C ATOM 0 H VAL A 21 43.402 2.623 1.519 1.00 0.00 H new ATOM 0 HA VAL A 21 42.112 1.216 -0.704 1.00 0.00 H new ATOM 0 HB VAL A 21 40.985 1.291 2.139 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.101 0.008 1.161 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.255 1.607 0.395 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.837 0.155 -0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.150 -1.185 1.998 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.910 -1.042 0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.752 -0.426 1.838 1.00 0.00 H new ATOM 316 N ASN A 22 42.010 4.070 0.735 1.00 0.00 N ATOM 317 CA ASN A 22 41.545 5.472 0.728 1.00 0.00 C ATOM 318 C ASN A 22 40.859 5.801 2.049 1.00 0.00 C ATOM 319 O ASN A 22 40.965 6.915 2.561 1.00 0.00 O ATOM 320 CB ASN A 22 40.574 5.766 -0.430 1.00 0.00 C ATOM 321 CG ASN A 22 40.469 7.279 -0.651 1.00 0.00 C ATOM 322 OD1 ASN A 22 39.834 7.975 0.117 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.071 7.821 -1.674 1.00 0.00 N ATOM 0 H ASN A 22 42.884 3.936 1.244 1.00 0.00 H new ATOM 0 HA ASN A 22 42.427 6.097 0.591 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.923 5.280 -1.341 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.590 5.353 -0.205 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.008 8.827 -1.828 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.604 7.238 -2.319 1.00 0.00 H new ATOM 330 N HIS A 23 40.151 4.813 2.592 1.00 0.00 N ATOM 331 CA HIS A 23 39.432 4.978 3.858 1.00 0.00 C ATOM 332 C HIS A 23 39.443 3.676 4.651 1.00 0.00 C ATOM 333 O HIS A 23 38.930 2.655 4.194 1.00 0.00 O ATOM 334 CB HIS A 23 37.984 5.388 3.584 1.00 0.00 C ATOM 335 CG HIS A 23 37.952 6.774 3.000 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.546 7.854 3.630 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.395 7.269 1.847 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.336 8.937 2.861 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.639 8.637 1.761 1.00 0.00 N ATOM 0 H HIS A 23 40.058 3.887 2.175 1.00 0.00 H new ATOM 0 HA HIS A 23 39.930 5.754 4.439 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.520 4.682 2.895 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.406 5.359 4.508 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.851 6.686 1.118 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.688 9.929 3.103 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.348 9.273 1.018 1.00 0.00 H new ATOM 347 N TYR A 24 40.023 3.722 5.846 1.00 0.00 N ATOM 348 CA TYR A 24 40.083 2.540 6.696 1.00 0.00 C ATOM 349 C TYR A 24 38.674 2.090 7.063 1.00 0.00 C ATOM 350 O TYR A 24 38.487 1.061 7.712 1.00 0.00 O ATOM 351 CB TYR A 24 40.871 2.850 7.969 1.00 0.00 C ATOM 352 CG TYR A 24 40.217 4.001 8.697 1.00 0.00 C ATOM 353 CD1 TYR A 24 40.561 5.330 8.368 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.261 3.747 9.705 1.00 0.00 C ATOM 355 CE1 TYR A 24 39.949 6.406 9.048 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.649 4.823 10.385 1.00 0.00 C ATOM 357 CZ TYR A 24 38.993 6.153 10.056 1.00 0.00 C ATOM 358 OH TYR A 24 38.316 7.203 10.642 1.00 0.00 O ATOM 0 H TYR A 24 40.454 4.556 6.244 1.00 0.00 H new ATOM 0 HA TYR A 24 40.584 1.740 6.151 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.905 1.971 8.612 1.00 0.00 H new ATOM 0 HB3 TYR A 24 41.902 3.102 7.719 1.00 0.00 H new ATOM 0 HD1 TYR A 24 41.292 5.524 7.597 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.998 2.730 9.956 1.00 0.00 H new ATOM 0 HE1 TYR A 24 40.212 7.423 8.797 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.918 4.629 11.156 1.00 0.00 H new ATOM 0 HH TYR A 24 37.694 6.856 11.315 1.00 0.00 H new ATOM 368 N LEU A 25 37.686 2.872 6.639 1.00 0.00 N ATOM 369 CA LEU A 25 36.291 2.552 6.923 1.00 0.00 C ATOM 370 C LEU A 25 36.094 2.335 8.422 1.00 0.00 C ATOM 371 O LEU A 25 36.447 1.285 8.959 1.00 0.00 O ATOM 372 CB LEU A 25 35.881 1.293 6.142 1.00 0.00 C ATOM 373 CG LEU A 25 34.483 0.806 6.565 1.00 0.00 C ATOM 374 CD1 LEU A 25 33.472 1.962 6.513 1.00 0.00 C ATOM 375 CD2 LEU A 25 34.036 -0.308 5.612 1.00 0.00 C ATOM 0 H LEU A 25 37.824 3.727 6.100 1.00 0.00 H new ATOM 0 HA LEU A 25 35.662 3.385 6.610 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.886 1.507 5.073 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.611 0.502 6.312 1.00 0.00 H new ATOM 0 HG LEU A 25 34.529 0.430 7.587 1.00 0.00 H new ATOM 0 HD11 LEU A 25 32.489 1.600 6.815 1.00 0.00 H new ATOM 0 HD12 LEU A 25 33.790 2.755 7.190 1.00 0.00 H new ATOM 0 HD13 LEU A 25 33.418 2.353 5.497 1.00 0.00 H new ATOM 0 HD21 LEU A 25 33.046 -0.660 5.903 1.00 0.00 H new ATOM 0 HD22 LEU A 25 33.999 0.078 4.593 1.00 0.00 H new ATOM 0 HD23 LEU A 25 34.744 -1.135 5.661 1.00 0.00 H new