USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 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+ -128:sc= 0.909 (180deg=-0.294) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -1.13 K(o=-8.9,f=-15) USER MOD Set 1.3: A 22 ASN :FLIP amide:sc= -2.53! C(o=-14!,f=-8.9!) USER MOD Set 1.4: A 23 HIS : no HD1:sc= -6.16! K(o=-8.9!,f=-14) USER MOD Single : A 11 HIS : no HD1:sc= -1.5 K(o=-1.5,f=-3.8!) USER MOD Single : A 15 HIS : no HD1:sc= -1.25 K(o=-1.3,f=-2.1!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.960 14.808 -0.329 1.00 0.00 N ATOM 138 CA ARG A 10 50.551 14.920 -0.713 1.00 0.00 C ATOM 139 C ARG A 10 50.101 13.663 -1.446 1.00 0.00 C ATOM 140 O ARG A 10 49.030 13.636 -2.053 1.00 0.00 O ATOM 141 CB ARG A 10 50.346 16.138 -1.619 1.00 0.00 C ATOM 142 CG ARG A 10 50.575 17.424 -0.821 1.00 0.00 C ATOM 143 CD ARG A 10 50.150 18.627 -1.666 1.00 0.00 C ATOM 144 NE ARG A 10 50.448 19.885 -0.926 1.00 0.00 N ATOM 145 CZ ARG A 10 50.016 21.028 -1.385 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.800 21.129 -1.845 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.802 22.070 -1.383 1.00 0.00 N ATOM 0 HA ARG A 10 49.956 15.039 0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.035 16.095 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.337 16.130 -2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.003 17.397 0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.626 17.512 -0.545 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.678 18.620 -2.619 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.085 18.569 -1.891 1.00 0.00 H new ATOM 0 HE ARG A 10 50.989 19.853 -0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.186 20.315 -1.846 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.463 22.022 -2.204 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.753 21.991 -1.023 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.465 22.964 -1.742 1.00 0.00 H new ATOM 161 N HIS A 11 50.921 12.619 -1.380 1.00 0.00 N ATOM 162 CA HIS A 11 50.592 11.357 -2.035 1.00 0.00 C ATOM 163 C HIS A 11 51.346 10.220 -1.415 1.00 0.00 C ATOM 164 O HIS A 11 52.473 10.385 -0.950 1.00 0.00 O ATOM 165 CB HIS A 11 50.879 11.431 -3.535 1.00 0.00 C ATOM 166 CG HIS A 11 50.419 10.161 -4.196 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.157 8.989 -4.139 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.298 9.863 -4.932 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.480 8.049 -4.822 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.338 8.529 -5.325 1.00 0.00 N ATOM 0 H HIS A 11 51.812 12.621 -0.884 1.00 0.00 H new ATOM 0 HA HIS A 11 49.526 11.177 -1.897 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.366 12.288 -3.972 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.946 11.577 -3.705 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.506 10.558 -5.169 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.817 7.031 -4.949 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.645 8.025 -5.878 1.00 0.00 H new ATOM 178 N ALA A 12 50.655 9.077 -1.398 1.00 0.00 N ATOM 179 CA ALA A 12 51.134 7.823 -0.819 1.00 0.00 C ATOM 180 C ALA A 12 51.165 7.928 0.674 1.00 0.00 C ATOM 181 O ALA A 12 50.749 7.022 1.390 1.00 0.00 O ATOM 182 CB ALA A 12 52.463 7.594 -1.210 1.00 0.00 C ATOM 0 H ALA A 12 49.720 8.998 -1.799 1.00 0.00 H new ATOM 0 HA ALA A 12 50.469 7.027 -1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.814 6.658 -0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.517 7.532 -2.297 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.091 8.414 -0.862 1.00 0.00 H new ATOM 188 N ALA A 13 51.432 9.169 1.132 1.00 0.00 N ATOM 189 CA ALA A 13 51.162 9.420 2.496 1.00 0.00 C ATOM 190 C ALA A 13 49.658 9.167 2.394 1.00 0.00 C ATOM 191 O ALA A 13 48.882 9.228 3.347 1.00 0.00 O ATOM 192 CB ALA A 13 51.481 10.857 2.889 1.00 0.00 C ATOM 0 H ALA A 13 51.810 9.946 0.590 1.00 0.00 H new ATOM 0 HA ALA A 13 51.720 8.846 3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.258 11.003 3.946 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.537 11.057 2.710 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.876 11.540 2.293 1.00 0.00 H new ATOM 198 N LYS A 14 49.338 8.793 1.090 1.00 0.00 N ATOM 199 CA LYS A 14 47.998 8.414 0.652 1.00 0.00 C ATOM 200 C LYS A 14 47.939 6.961 0.207 1.00 0.00 C ATOM 201 O LYS A 14 48.882 6.216 0.372 1.00 0.00 O ATOM 202 CB LYS A 14 47.715 9.240 -0.583 1.00 0.00 C ATOM 203 CG LYS A 14 46.209 9.266 -0.972 1.00 0.00 C ATOM 204 CD LYS A 14 45.816 10.659 -1.491 1.00 0.00 C ATOM 205 CE LYS A 14 44.441 10.593 -2.163 1.00 0.00 C ATOM 206 NZ LYS A 14 43.433 10.096 -1.185 1.00 0.00 N ATOM 0 H LYS A 14 50.030 8.758 0.342 1.00 0.00 H new ATOM 0 HA LYS A 14 47.296 8.566 1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.058 10.261 -0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.292 8.843 -1.418 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.011 8.516 -1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.598 9.007 -0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.794 11.372 -0.666 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.561 11.016 -2.201 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.155 11.580 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.479 9.933 -3.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.911 9.298 -1.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.915 9.782 -0.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 42.768 10.861 -0.953 1.00 0.00 H new ATOM 220 N HIS A 15 46.804 6.609 -0.408 1.00 0.00 N ATOM 221 CA HIS A 15 46.561 5.268 -0.952 1.00 0.00 C ATOM 222 C HIS A 15 47.212 4.185 -0.109 1.00 0.00 C ATOM 223 O HIS A 15 47.394 3.061 -0.571 1.00 0.00 O ATOM 224 CB HIS A 15 47.094 5.187 -2.383 1.00 0.00 C ATOM 225 CG HIS A 15 46.643 3.900 -3.019 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.502 2.829 -3.211 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.427 3.497 -3.513 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.797 1.843 -3.794 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.526 2.197 -4.001 1.00 0.00 N ATOM 0 H HIS A 15 46.023 7.251 -0.543 1.00 0.00 H new ATOM 0 HA HIS A 15 45.484 5.099 -0.940 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.735 6.037 -2.964 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.183 5.240 -2.380 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.529 4.098 -3.522 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.209 0.881 -4.062 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.787 1.636 -4.425 1.00 0.00 H new ATOM 237 N ILE A 16 47.548 4.541 1.120 1.00 0.00 N ATOM 238 CA ILE A 16 48.174 3.633 2.042 1.00 0.00 C ATOM 239 C ILE A 16 48.504 4.361 3.291 1.00 0.00 C ATOM 240 O ILE A 16 48.176 3.944 4.402 1.00 0.00 O ATOM 241 CB ILE A 16 49.412 2.917 1.421 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.243 2.200 2.503 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.319 3.922 0.668 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.371 1.175 3.236 1.00 0.00 C ATOM 0 H ILE A 16 47.390 5.474 1.499 1.00 0.00 H new ATOM 0 HA ILE A 16 47.473 2.833 2.280 1.00 0.00 H new ATOM 0 HB ILE A 16 49.032 2.178 0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.099 1.702 2.047 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.638 2.927 3.212 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.174 3.394 0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.751 4.394 -0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.670 4.686 1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.965 0.672 3.999 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.530 1.684 3.707 1.00 0.00 H new ATOM 0 HD13 ILE A 16 48.997 0.439 2.524 1.00 0.00 H new ATOM 256 N GLY A 17 49.041 5.496 3.084 1.00 0.00 N ATOM 257 CA GLY A 17 49.309 6.377 4.175 1.00 0.00 C ATOM 258 C GLY A 17 47.970 6.939 4.577 1.00 0.00 C ATOM 259 O GLY A 17 47.806 7.501 5.660 1.00 0.00 O ATOM 0 H GLY A 17 49.310 5.851 2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.776 5.845 5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.995 7.171 3.879 1.00 0.00 H new ATOM 263 N HIS A 18 46.981 6.732 3.676 1.00 0.00 N ATOM 264 CA HIS A 18 45.609 7.178 3.935 1.00 0.00 C ATOM 265 C HIS A 18 44.830 6.043 4.609 1.00 0.00 C ATOM 266 O HIS A 18 44.144 6.270 5.604 1.00 0.00 O ATOM 267 CB HIS A 18 44.910 7.592 2.609 1.00 0.00 C ATOM 268 CG HIS A 18 44.908 9.095 2.446 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.969 9.749 1.664 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.717 10.080 2.961 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.232 11.067 1.730 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.288 11.323 2.507 1.00 0.00 N ATOM 0 H HIS A 18 47.113 6.265 2.779 1.00 0.00 H new ATOM 0 HA HIS A 18 45.633 8.047 4.593 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.422 7.131 1.764 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.885 7.220 2.602 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.558 9.914 3.618 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.659 11.825 1.217 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.693 12.234 2.721 1.00 0.00 H new ATOM 280 N ALA A 19 44.942 4.824 4.061 1.00 0.00 N ATOM 281 CA ALA A 19 44.236 3.666 4.625 1.00 0.00 C ATOM 282 C ALA A 19 44.270 2.494 3.643 1.00 0.00 C ATOM 283 O ALA A 19 43.532 1.522 3.805 1.00 0.00 O ATOM 284 CB ALA A 19 42.775 4.035 4.943 1.00 0.00 C ATOM 0 H ALA A 19 45.508 4.616 3.238 1.00 0.00 H new ATOM 0 HA ALA A 19 44.737 3.372 5.547 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.263 3.168 5.360 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.755 4.851 5.666 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.271 4.348 4.028 1.00 0.00 H new ATOM 290 N ALA A 20 45.111 2.597 2.622 1.00 0.00 N ATOM 291 CA ALA A 20 45.207 1.541 1.620 1.00 0.00 C ATOM 292 C ALA A 20 43.850 1.353 0.955 1.00 0.00 C ATOM 293 O ALA A 20 43.640 0.420 0.179 1.00 0.00 O ATOM 294 CB ALA A 20 45.664 0.240 2.272 1.00 0.00 C ATOM 0 H ALA A 20 45.731 3.392 2.466 1.00 0.00 H new ATOM 0 HA ALA A 20 45.940 1.823 0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.732 -0.542 1.515 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.642 0.387 2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.945 -0.056 3.036 1.00 0.00 H new ATOM 300 N VAL A 21 42.934 2.262 1.277 1.00 0.00 N ATOM 301 CA VAL A 21 41.578 2.237 0.735 1.00 0.00 C ATOM 302 C VAL A 21 41.093 3.667 0.531 1.00 0.00 C ATOM 303 O VAL A 21 40.042 3.888 -0.064 1.00 0.00 O ATOM 304 CB VAL A 21 40.618 1.522 1.708 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.204 1.460 1.103 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.133 0.101 1.975 1.00 0.00 C ATOM 0 H VAL A 21 43.110 3.035 1.919 1.00 0.00 H new ATOM 0 HA VAL A 21 41.591 1.699 -0.213 1.00 0.00 H new ATOM 0 HB VAL A 21 40.575 2.076 2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.533 0.954 1.797 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.841 2.472 0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.235 0.911 0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.457 -0.408 2.662 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.180 -0.451 1.037 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.129 0.152 2.416 1.00 0.00 H new ATOM 316 N ASN A 22 41.893 4.616 1.047 1.00 0.00 N ATOM 317 CA ASN A 22 41.617 6.065 0.971 1.00 0.00 C ATOM 318 C ASN A 22 41.099 6.574 2.312 1.00 0.00 C ATOM 319 O ASN A 22 41.409 7.691 2.726 1.00 0.00 O ATOM 320 CB ASN A 22 40.600 6.418 -0.131 1.00 0.00 C ATOM 321 CG ASN A 22 40.653 7.921 -0.422 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.301 8.347 -1.471 1.00 0.00 O flip ATOM 323 ND2 ASN A 22 40.099 8.713 0.312 1.00 0.00 N flip ATOM 0 H ASN A 22 42.761 4.397 1.535 1.00 0.00 H new ATOM 0 HA ASN A 22 42.560 6.550 0.721 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.822 5.855 -1.037 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.596 6.134 0.183 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.592 8.380 1.132 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.140 9.712 0.109 1.00 0.00 H new ATOM 330 N HIS A 23 40.307 5.744 2.983 1.00 0.00 N ATOM 331 CA HIS A 23 39.739 6.107 4.282 1.00 0.00 C ATOM 332 C HIS A 23 39.411 4.851 5.090 1.00 0.00 C ATOM 333 O HIS A 23 39.818 3.748 4.728 1.00 0.00 O ATOM 334 CB HIS A 23 38.467 6.940 4.080 1.00 0.00 C ATOM 335 CG HIS A 23 38.830 8.300 3.549 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.267 8.817 2.393 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.694 9.264 4.010 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.793 10.041 2.200 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.668 10.363 3.156 1.00 0.00 N ATOM 0 H HIS A 23 40.043 4.816 2.652 1.00 0.00 H new ATOM 0 HA HIS A 23 40.473 6.696 4.832 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.797 6.435 3.385 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.932 7.039 5.024 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.301 9.182 4.900 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.538 10.685 1.372 1.00 0.00 H new ATOM 0 HE2 HIS A 23 40.202 11.228 3.242 1.00 0.00 H new ATOM 347 N TYR A 24 38.676 5.033 6.185 1.00 0.00 N ATOM 348 CA TYR A 24 38.295 3.917 7.046 1.00 0.00 C ATOM 349 C TYR A 24 39.527 3.296 7.702 1.00 0.00 C ATOM 350 O TYR A 24 39.522 2.122 8.067 1.00 0.00 O ATOM 351 CB TYR A 24 37.538 2.855 6.237 1.00 0.00 C ATOM 352 CG TYR A 24 36.568 3.543 5.298 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.723 3.428 3.896 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.503 4.303 5.827 1.00 0.00 C ATOM 355 CE1 TYR A 24 35.813 4.074 3.030 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.595 4.949 4.960 1.00 0.00 C ATOM 357 CZ TYR A 24 34.749 4.833 3.562 1.00 0.00 C ATOM 358 OH TYR A 24 33.953 5.582 2.720 1.00 0.00 O ATOM 0 H TYR A 24 38.333 5.942 6.496 1.00 0.00 H new ATOM 0 HA TYR A 24 37.640 4.298 7.830 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.240 2.243 5.670 1.00 0.00 H new ATOM 0 HB3 TYR A 24 37.000 2.184 6.907 1.00 0.00 H new ATOM 0 HD1 TYR A 24 37.537 2.847 3.488 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.382 4.391 6.897 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.932 3.987 1.960 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.782 5.532 5.367 1.00 0.00 H new ATOM 0 HH TYR A 24 33.266 6.044 3.244 1.00 0.00 H new ATOM 368 N LEU A 25 40.577 4.098 7.852 1.00 0.00 N ATOM 369 CA LEU A 25 41.812 3.624 8.471 1.00 0.00 C ATOM 370 C LEU A 25 42.249 2.299 7.846 1.00 0.00 C ATOM 371 O LEU A 25 41.672 1.848 6.858 1.00 0.00 O ATOM 372 CB LEU A 25 41.594 3.458 9.985 1.00 0.00 C ATOM 373 CG LEU A 25 42.794 2.755 10.648 1.00 0.00 C ATOM 374 CD1 LEU A 25 44.108 3.435 10.236 1.00 0.00 C ATOM 375 CD2 LEU A 25 42.634 2.830 12.171 1.00 0.00 C ATOM 0 H LEU A 25 40.599 5.074 7.556 1.00 0.00 H new ATOM 0 HA LEU A 25 42.602 4.356 8.301 1.00 0.00 H new ATOM 0 HB2 LEU A 25 41.444 4.436 10.443 1.00 0.00 H new ATOM 0 HB3 LEU A 25 40.687 2.880 10.163 1.00 0.00 H new ATOM 0 HG LEU A 25 42.824 1.715 10.324 1.00 0.00 H new ATOM 0 HD11 LEU A 25 44.946 2.926 10.713 1.00 0.00 H new ATOM 0 HD12 LEU A 25 44.221 3.383 9.153 1.00 0.00 H new ATOM 0 HD13 LEU A 25 44.091 4.479 10.549 1.00 0.00 H new ATOM 0 HD21 LEU A 25 43.479 2.335 12.650 1.00 0.00 H new ATOM 0 HD22 LEU A 25 42.601 3.874 12.482 1.00 0.00 H new ATOM 0 HD23 LEU A 25 41.709 2.334 12.464 1.00 0.00 H new