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+ 137:sc= 0.266 (180deg=-0.588) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -1.2 K(o=-2.6,f=-11) USER MOD Set 1.3: A 22 ASN : amide:sc= -1.68 K(o=-2.6,f=-4.3!) USER MOD Single : A 11 HIS : no HD1:sc= -2.56 K(o=-2.6,f=-1.2) USER MOD Single : A 15 HIS : no HD1:sc= -0.974 X(o=-0.97,f=-0.79) USER MOD Single : A 23 HIS : no HD1:sc= -0.344 X(o=-0.34,f=-0.035) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.202 14.740 0.193 1.00 0.00 N ATOM 138 CA ARG A 10 50.754 14.841 0.007 1.00 0.00 C ATOM 139 C ARG A 10 50.231 13.614 -0.728 1.00 0.00 C ATOM 140 O ARG A 10 49.029 13.484 -0.963 1.00 0.00 O ATOM 141 CB ARG A 10 50.415 16.103 -0.790 1.00 0.00 C ATOM 142 CG ARG A 10 51.051 16.019 -2.179 1.00 0.00 C ATOM 143 CD ARG A 10 50.959 17.382 -2.870 1.00 0.00 C ATOM 144 NE ARG A 10 49.547 17.858 -2.848 1.00 0.00 N ATOM 145 CZ ARG A 10 49.250 19.040 -3.315 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.504 19.152 -4.379 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.701 20.109 -2.717 1.00 0.00 N ATOM 0 HA ARG A 10 50.279 14.897 0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.334 16.209 -0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.779 16.986 -0.265 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.094 15.713 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.544 15.262 -2.777 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.604 18.101 -2.365 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.311 17.304 -3.899 1.00 0.00 H new ATOM 0 HE ARG A 10 48.813 17.260 -2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.153 18.316 -4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.272 20.076 -4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.285 20.020 -1.885 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.469 21.033 -3.081 1.00 0.00 H new ATOM 161 N HIS A 11 51.144 12.708 -1.079 1.00 0.00 N ATOM 162 CA HIS A 11 50.777 11.475 -1.780 1.00 0.00 C ATOM 163 C HIS A 11 51.497 10.302 -1.181 1.00 0.00 C ATOM 164 O HIS A 11 52.615 10.434 -0.686 1.00 0.00 O ATOM 165 CB HIS A 11 51.094 11.584 -3.273 1.00 0.00 C ATOM 166 CG HIS A 11 50.292 12.702 -3.879 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.810 13.536 -4.858 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.007 13.134 -3.659 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.851 14.419 -5.187 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.731 14.219 -4.487 1.00 0.00 N ATOM 0 H HIS A 11 52.142 12.803 -0.890 1.00 0.00 H new ATOM 0 HA HIS A 11 49.703 11.325 -1.668 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.159 11.768 -3.416 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.862 10.644 -3.774 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.316 12.699 -2.952 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.972 15.196 -5.928 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.861 14.748 -4.546 1.00 0.00 H new ATOM 178 N ALA A 12 50.787 9.171 -1.214 1.00 0.00 N ATOM 179 CA ALA A 12 51.237 7.894 -0.659 1.00 0.00 C ATOM 180 C ALA A 12 51.227 7.958 0.837 1.00 0.00 C ATOM 181 O ALA A 12 50.785 7.037 1.517 1.00 0.00 O ATOM 182 CB ALA A 12 52.572 7.656 -1.018 1.00 0.00 C ATOM 0 H ALA A 12 49.861 9.118 -1.638 1.00 0.00 H new ATOM 0 HA ALA A 12 50.573 7.117 -1.038 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.897 6.703 -0.600 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.656 7.623 -2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.202 8.456 -0.629 1.00 0.00 H new ATOM 188 N ALA A 13 51.488 9.185 1.335 1.00 0.00 N ATOM 189 CA ALA A 13 51.181 9.401 2.696 1.00 0.00 C ATOM 190 C ALA A 13 49.679 9.165 2.545 1.00 0.00 C ATOM 191 O ALA A 13 48.876 9.207 3.476 1.00 0.00 O ATOM 192 CB ALA A 13 51.501 10.824 3.139 1.00 0.00 C ATOM 0 H ALA A 13 51.886 9.973 0.825 1.00 0.00 H new ATOM 0 HA ALA A 13 51.713 8.802 3.435 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.248 10.943 4.193 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.564 11.019 2.997 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.920 11.529 2.545 1.00 0.00 H new ATOM 198 N LYS A 14 49.394 8.828 1.224 1.00 0.00 N ATOM 199 CA LYS A 14 48.065 8.471 0.735 1.00 0.00 C ATOM 200 C LYS A 14 48.012 7.031 0.248 1.00 0.00 C ATOM 201 O LYS A 14 48.943 6.275 0.431 1.00 0.00 O ATOM 202 CB LYS A 14 47.821 9.335 -0.484 1.00 0.00 C ATOM 203 CG LYS A 14 46.327 9.371 -0.917 1.00 0.00 C ATOM 204 CD LYS A 14 45.945 10.778 -1.404 1.00 0.00 C ATOM 205 CE LYS A 14 44.568 10.734 -2.071 1.00 0.00 C ATOM 206 NZ LYS A 14 43.634 9.931 -1.232 1.00 0.00 N ATOM 0 H LYS A 14 50.108 8.808 0.496 1.00 0.00 H new ATOM 0 HA LYS A 14 47.340 8.605 1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.157 10.351 -0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.424 8.963 -1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.154 8.645 -1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.692 9.084 -0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.932 11.473 -0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.691 11.145 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.181 11.745 -2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.648 10.296 -3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.713 10.412 -1.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.509 8.989 -1.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.027 9.831 -0.274 1.00 0.00 H new ATOM 220 N HIS A 15 46.900 6.701 -0.421 1.00 0.00 N ATOM 221 CA HIS A 15 46.674 5.375 -1.008 1.00 0.00 C ATOM 222 C HIS A 15 47.302 4.274 -0.176 1.00 0.00 C ATOM 223 O HIS A 15 47.535 3.174 -0.670 1.00 0.00 O ATOM 224 CB HIS A 15 47.249 5.332 -2.425 1.00 0.00 C ATOM 225 CG HIS A 15 46.834 4.052 -3.099 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.511 3.782 -3.418 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.552 2.961 -3.519 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.476 2.571 -4.004 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.693 2.026 -4.090 1.00 0.00 N ATOM 0 H HIS A 15 46.128 7.350 -0.571 1.00 0.00 H new ATOM 0 HA HIS A 15 45.598 5.205 -1.034 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.894 6.188 -2.998 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.336 5.400 -2.389 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.621 2.845 -3.421 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.574 2.097 -4.361 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.940 1.120 -4.488 1.00 0.00 H new ATOM 237 N ILE A 16 47.566 4.591 1.082 1.00 0.00 N ATOM 238 CA ILE A 16 48.160 3.662 2.005 1.00 0.00 C ATOM 239 C ILE A 16 48.454 4.353 3.285 1.00 0.00 C ATOM 240 O ILE A 16 48.090 3.902 4.371 1.00 0.00 O ATOM 241 CB ILE A 16 49.420 2.951 1.423 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.189 2.235 2.559 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.359 3.968 0.720 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.224 1.236 1.995 1.00 0.00 C ATOM 0 H ILE A 16 47.370 5.507 1.485 1.00 0.00 H new ATOM 0 HA ILE A 16 47.440 2.865 2.190 1.00 0.00 H new ATOM 0 HB ILE A 16 49.089 2.220 0.685 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.695 2.974 3.180 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.484 1.707 3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.230 3.446 0.323 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.824 4.453 -0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.684 4.720 1.439 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.747 0.750 2.819 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.713 0.483 1.395 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.943 1.769 1.373 1.00 0.00 H new ATOM 256 N GLY A 17 49.009 5.487 3.128 1.00 0.00 N ATOM 257 CA GLY A 17 49.252 6.334 4.254 1.00 0.00 C ATOM 258 C GLY A 17 47.904 6.887 4.637 1.00 0.00 C ATOM 259 O GLY A 17 47.708 7.412 5.733 1.00 0.00 O ATOM 0 H GLY A 17 49.311 5.865 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.696 5.775 5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.947 7.134 4.001 1.00 0.00 H new ATOM 263 N HIS A 18 46.944 6.715 3.699 1.00 0.00 N ATOM 264 CA HIS A 18 45.565 7.153 3.925 1.00 0.00 C ATOM 265 C HIS A 18 44.761 5.995 4.528 1.00 0.00 C ATOM 266 O HIS A 18 44.069 6.180 5.526 1.00 0.00 O ATOM 267 CB HIS A 18 44.917 7.613 2.589 1.00 0.00 C ATOM 268 CG HIS A 18 44.946 9.121 2.464 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.068 9.808 1.642 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.741 10.079 3.047 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.352 11.119 1.749 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.363 11.339 2.593 1.00 0.00 N ATOM 0 H HIS A 18 47.105 6.280 2.791 1.00 0.00 H new ATOM 0 HA HIS A 18 45.565 7.997 4.615 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.448 7.165 1.749 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.887 7.260 2.540 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.537 9.884 3.750 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.826 11.898 1.217 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.771 12.238 2.850 1.00 0.00 H new ATOM 280 N ALA A 19 44.863 4.807 3.912 1.00 0.00 N ATOM 281 CA ALA A 19 44.138 3.623 4.394 1.00 0.00 C ATOM 282 C ALA A 19 44.162 2.529 3.329 1.00 0.00 C ATOM 283 O ALA A 19 43.384 1.577 3.392 1.00 0.00 O ATOM 284 CB ALA A 19 42.679 3.976 4.722 1.00 0.00 C ATOM 0 H ALA A 19 45.437 4.642 3.085 1.00 0.00 H new ATOM 0 HA ALA A 19 44.629 3.267 5.300 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.160 3.086 5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.655 4.743 5.496 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.185 4.351 3.826 1.00 0.00 H new ATOM 290 N ALA A 20 45.037 2.679 2.343 1.00 0.00 N ATOM 291 CA ALA A 20 45.115 1.701 1.268 1.00 0.00 C ATOM 292 C ALA A 20 43.759 1.602 0.584 1.00 0.00 C ATOM 293 O ALA A 20 43.520 0.717 -0.237 1.00 0.00 O ATOM 294 CB ALA A 20 45.533 0.344 1.821 1.00 0.00 C ATOM 0 H ALA A 20 45.693 3.456 2.266 1.00 0.00 H new ATOM 0 HA ALA A 20 45.863 2.017 0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.588 -0.379 1.007 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.510 0.430 2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.800 0.009 2.555 1.00 0.00 H new ATOM 300 N VAL A 21 42.871 2.530 0.944 1.00 0.00 N ATOM 301 CA VAL A 21 41.520 2.578 0.387 1.00 0.00 C ATOM 302 C VAL A 21 41.073 4.031 0.235 1.00 0.00 C ATOM 303 O VAL A 21 40.054 4.298 -0.398 1.00 0.00 O ATOM 304 CB VAL A 21 40.523 1.842 1.307 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.102 1.935 0.726 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.942 0.369 1.428 1.00 0.00 C ATOM 0 H VAL A 21 43.067 3.264 1.625 1.00 0.00 H new ATOM 0 HA VAL A 21 41.536 2.088 -0.587 1.00 0.00 H new ATOM 0 HB VAL A 21 40.529 2.306 2.293 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.406 1.413 1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.809 2.982 0.646 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.082 1.476 -0.263 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.241 -0.156 2.077 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.938 -0.093 0.441 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.944 0.309 1.852 1.00 0.00 H new ATOM 316 N ASN A 22 41.867 4.945 0.825 1.00 0.00 N ATOM 317 CA ASN A 22 41.620 6.406 0.795 1.00 0.00 C ATOM 318 C ASN A 22 41.093 6.897 2.140 1.00 0.00 C ATOM 319 O ASN A 22 41.408 8.006 2.567 1.00 0.00 O ATOM 320 CB ASN A 22 40.624 6.818 -0.301 1.00 0.00 C ATOM 321 CG ASN A 22 40.674 8.337 -0.497 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.809 9.080 0.454 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.571 8.831 -1.701 1.00 0.00 N ATOM 0 H ASN A 22 42.708 4.690 1.343 1.00 0.00 H new ATOM 0 HA ASN A 22 42.583 6.867 0.575 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.867 6.312 -1.236 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.616 6.510 -0.025 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.604 9.841 -1.843 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.458 8.207 -2.500 1.00 0.00 H new ATOM 330 N HIS A 23 40.282 6.064 2.786 1.00 0.00 N ATOM 331 CA HIS A 23 39.682 6.395 4.085 1.00 0.00 C ATOM 332 C HIS A 23 38.412 7.225 3.889 1.00 0.00 C ATOM 333 O HIS A 23 38.041 8.019 4.753 1.00 0.00 O ATOM 334 CB HIS A 23 40.676 7.166 4.987 1.00 0.00 C ATOM 335 CG HIS A 23 40.315 6.973 6.440 1.00 0.00 C ATOM 336 ND1 HIS A 23 41.200 7.262 7.466 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.169 6.524 7.047 1.00 0.00 C ATOM 338 CE1 HIS A 23 40.578 6.987 8.627 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.337 6.533 8.429 1.00 0.00 N ATOM 0 H HIS A 23 40.020 5.144 2.431 1.00 0.00 H new ATOM 0 HA HIS A 23 39.428 5.457 4.579 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.692 6.813 4.807 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.658 8.227 4.738 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.273 6.211 6.531 1.00 0.00 H new ATOM 0 HE1 HIS A 23 41.027 7.117 9.600 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.659 6.253 9.138 1.00 0.00 H new ATOM 347 N TYR A 24 37.753 7.035 2.752 1.00 0.00 N ATOM 348 CA TYR A 24 36.529 7.773 2.461 1.00 0.00 C ATOM 349 C TYR A 24 35.489 7.531 3.550 1.00 0.00 C ATOM 350 O TYR A 24 34.543 8.304 3.702 1.00 0.00 O ATOM 351 CB TYR A 24 35.963 7.339 1.107 1.00 0.00 C ATOM 352 CG TYR A 24 34.727 8.150 0.798 1.00 0.00 C ATOM 353 CD1 TYR A 24 33.456 7.677 1.191 1.00 0.00 C ATOM 354 CD2 TYR A 24 34.842 9.381 0.116 1.00 0.00 C ATOM 355 CE1 TYR A 24 32.301 8.435 0.903 1.00 0.00 C ATOM 356 CE2 TYR A 24 33.687 10.138 -0.172 1.00 0.00 C ATOM 357 CZ TYR A 24 32.416 9.666 0.221 1.00 0.00 C ATOM 358 OH TYR A 24 31.288 10.418 -0.042 1.00 0.00 O ATOM 0 H TYR A 24 38.042 6.383 2.023 1.00 0.00 H new ATOM 0 HA TYR A 24 36.767 8.836 2.429 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.710 7.481 0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.719 6.277 1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 24 33.368 6.735 1.712 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.814 9.743 -0.185 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.329 8.073 1.204 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.775 11.080 -0.694 1.00 0.00 H new ATOM 0 HH TYR A 24 31.544 11.236 -0.517 1.00 0.00 H new ATOM 368 N LEU A 25 35.672 6.454 4.305 1.00 0.00 N ATOM 369 CA LEU A 25 34.744 6.117 5.380 1.00 0.00 C ATOM 370 C LEU A 25 34.882 7.118 6.527 1.00 0.00 C ATOM 371 O LEU A 25 34.161 8.115 6.585 1.00 0.00 O ATOM 372 CB LEU A 25 35.030 4.694 5.887 1.00 0.00 C ATOM 373 CG LEU A 25 34.464 3.653 4.909 1.00 0.00 C ATOM 374 CD1 LEU A 25 34.958 3.940 3.483 1.00 0.00 C ATOM 375 CD2 LEU A 25 34.928 2.257 5.338 1.00 0.00 C ATOM 0 H LEU A 25 36.449 5.802 4.195 1.00 0.00 H new ATOM 0 HA LEU A 25 33.725 6.161 4.996 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.105 4.550 5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.585 4.556 6.873 1.00 0.00 H new ATOM 0 HG LEU A 25 33.375 3.704 4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 25 34.550 3.195 2.800 1.00 0.00 H new ATOM 0 HD12 LEU A 25 34.628 4.933 3.177 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.047 3.896 3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 25 34.530 1.513 4.648 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.017 2.216 5.327 1.00 0.00 H new ATOM 0 HD23 LEU A 25 34.568 2.047 6.345 1.00 0.00 H new