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 Single : A 11 HIS : no HD1:sc= -2.48 K(o=-2.5,f=-3.3) USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -0.122 (180deg=-0.734) USER MOD Single : A 15 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.18) USER MOD Single : A 18 HIS : no HE2:sc= -1.64! C(o=-1.6!,f=-4!) USER MOD Single : A 22 ASN : amide:sc= -2.8! C(o=-2.8!,f=-5.2!) USER MOD Single : A 23 HIS : no HD1:sc= -1.72 K(o=-1.7,f=-4.7!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.427 14.515 -0.274 1.00 0.00 N ATOM 138 CA ARG A 10 51.029 14.621 -0.701 1.00 0.00 C ATOM 139 C ARG A 10 50.589 13.339 -1.395 1.00 0.00 C ATOM 140 O ARG A 10 49.517 13.284 -1.999 1.00 0.00 O ATOM 141 CB ARG A 10 50.862 15.802 -1.662 1.00 0.00 C ATOM 142 CG ARG A 10 51.269 17.099 -0.959 1.00 0.00 C ATOM 143 CD ARG A 10 50.954 18.291 -1.865 1.00 0.00 C ATOM 144 NE ARG A 10 49.496 18.309 -2.176 1.00 0.00 N ATOM 145 CZ ARG A 10 48.983 19.309 -2.838 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.702 19.551 -2.767 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.750 20.066 -3.574 1.00 0.00 N ATOM 0 HA ARG A 10 50.409 14.781 0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.475 15.650 -2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.827 15.868 -1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.735 17.196 -0.014 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.333 17.079 -0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.243 19.220 -1.374 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.532 18.224 -2.787 1.00 0.00 H new ATOM 0 HE ARG A 10 48.900 17.540 -1.871 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.102 18.958 -2.194 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.301 20.333 -3.285 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.750 19.876 -3.632 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.349 20.848 -4.092 1.00 0.00 H new ATOM 161 N HIS A 11 51.419 12.303 -1.298 1.00 0.00 N ATOM 162 CA HIS A 11 51.103 11.015 -1.914 1.00 0.00 C ATOM 163 C HIS A 11 51.774 9.894 -1.179 1.00 0.00 C ATOM 164 O HIS A 11 52.865 10.054 -0.636 1.00 0.00 O ATOM 165 CB HIS A 11 51.507 11.003 -3.389 1.00 0.00 C ATOM 166 CG HIS A 11 50.786 12.102 -4.118 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.347 13.356 -4.305 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.550 12.151 -4.713 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.458 14.101 -4.987 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.345 13.414 -5.262 1.00 0.00 N ATOM 0 H HIS A 11 52.310 12.329 -0.802 1.00 0.00 H new ATOM 0 HA HIS A 11 50.025 10.870 -1.853 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.585 11.137 -3.482 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.266 10.038 -3.835 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.844 11.334 -4.750 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.624 15.128 -5.277 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.522 13.744 -5.766 1.00 0.00 H new ATOM 178 N ALA A 12 51.047 8.775 -1.157 1.00 0.00 N ATOM 179 CA ALA A 12 51.436 7.545 -0.474 1.00 0.00 C ATOM 180 C ALA A 12 51.332 7.739 1.008 1.00 0.00 C ATOM 181 O ALA A 12 50.829 6.885 1.736 1.00 0.00 O ATOM 182 CB ALA A 12 52.784 7.255 -0.725 1.00 0.00 C ATOM 0 H ALA A 12 50.146 8.700 -1.628 1.00 0.00 H new ATOM 0 HA ALA A 12 50.784 6.748 -0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.060 6.335 -0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.936 7.130 -1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.406 8.074 -0.364 1.00 0.00 H new ATOM 188 N ALA A 13 51.584 9.005 1.408 1.00 0.00 N ATOM 189 CA ALA A 13 51.197 9.354 2.719 1.00 0.00 C ATOM 190 C ALA A 13 49.702 9.131 2.494 1.00 0.00 C ATOM 191 O ALA A 13 48.839 9.307 3.354 1.00 0.00 O ATOM 192 CB ALA A 13 51.521 10.806 3.046 1.00 0.00 C ATOM 0 H ALA A 13 52.028 9.737 0.853 1.00 0.00 H new ATOM 0 HA ALA A 13 51.667 8.818 3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.205 11.029 4.065 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.595 10.968 2.955 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.995 11.461 2.352 1.00 0.00 H new ATOM 198 N LYS A 14 49.493 8.651 1.204 1.00 0.00 N ATOM 199 CA LYS A 14 48.187 8.275 0.672 1.00 0.00 C ATOM 200 C LYS A 14 48.128 6.803 0.301 1.00 0.00 C ATOM 201 O LYS A 14 49.033 6.046 0.583 1.00 0.00 O ATOM 202 CB LYS A 14 48.038 9.044 -0.625 1.00 0.00 C ATOM 203 CG LYS A 14 46.578 9.079 -1.158 1.00 0.00 C ATOM 204 CD LYS A 14 46.278 10.439 -1.804 1.00 0.00 C ATOM 205 CE LYS A 14 44.896 10.401 -2.458 1.00 0.00 C ATOM 206 NZ LYS A 14 43.918 9.787 -1.516 1.00 0.00 N ATOM 0 H LYS A 14 50.251 8.528 0.533 1.00 0.00 H new ATOM 0 HA LYS A 14 47.419 8.482 1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.387 10.066 -0.475 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.682 8.595 -1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.431 8.282 -1.887 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.881 8.896 -0.340 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.314 11.227 -1.051 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.038 10.675 -2.549 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.579 11.410 -2.722 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.935 9.827 -3.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.951 10.015 -1.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.045 8.755 -1.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.075 10.163 -0.559 1.00 0.00 H new ATOM 220 N HIS A 15 47.042 6.450 -0.394 1.00 0.00 N ATOM 221 CA HIS A 15 46.810 5.093 -0.891 1.00 0.00 C ATOM 222 C HIS A 15 47.412 4.051 0.029 1.00 0.00 C ATOM 223 O HIS A 15 47.733 2.951 -0.410 1.00 0.00 O ATOM 224 CB HIS A 15 47.417 4.944 -2.287 1.00 0.00 C ATOM 225 CG HIS A 15 46.720 5.874 -3.241 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.340 5.916 -3.356 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.200 6.803 -4.131 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.039 6.841 -4.286 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.136 7.412 -4.790 1.00 0.00 N ATOM 0 H HIS A 15 46.295 7.104 -0.628 1.00 0.00 H new ATOM 0 HA HIS A 15 45.733 4.933 -0.930 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.483 5.169 -2.257 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.318 3.914 -2.630 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.244 7.027 -4.295 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.033 7.091 -4.588 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.184 8.138 -5.504 1.00 0.00 H new ATOM 237 N ILE A 16 47.552 4.417 1.301 1.00 0.00 N ATOM 238 CA ILE A 16 48.115 3.545 2.306 1.00 0.00 C ATOM 239 C ILE A 16 48.397 4.337 3.532 1.00 0.00 C ATOM 240 O ILE A 16 48.149 3.909 4.654 1.00 0.00 O ATOM 241 CB ILE A 16 49.382 2.776 1.814 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.076 2.073 3.005 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.381 3.748 1.134 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.182 1.102 2.520 1.00 0.00 C ATOM 0 H ILE A 16 47.274 5.332 1.656 1.00 0.00 H new ATOM 0 HA ILE A 16 47.380 2.771 2.529 1.00 0.00 H new ATOM 0 HB ILE A 16 49.066 2.028 1.087 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.511 2.821 3.668 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.336 1.523 3.587 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.257 3.193 0.798 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.902 4.222 0.278 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.688 4.513 1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.650 0.624 3.381 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.741 0.340 1.877 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.934 1.658 1.960 1.00 0.00 H new ATOM 256 N GLY A 17 48.789 5.530 3.296 1.00 0.00 N ATOM 257 CA GLY A 17 48.960 6.455 4.370 1.00 0.00 C ATOM 258 C GLY A 17 47.580 7.017 4.594 1.00 0.00 C ATOM 259 O GLY A 17 47.291 7.634 5.620 1.00 0.00 O ATOM 0 H GLY A 17 49.001 5.899 2.369 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.339 5.961 5.265 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.672 7.238 4.112 1.00 0.00 H new ATOM 263 N HIS A 18 46.699 6.740 3.600 1.00 0.00 N ATOM 264 CA HIS A 18 45.302 7.169 3.680 1.00 0.00 C ATOM 265 C HIS A 18 44.475 6.128 4.424 1.00 0.00 C ATOM 266 O HIS A 18 43.583 6.482 5.194 1.00 0.00 O ATOM 267 CB HIS A 18 44.688 7.359 2.285 1.00 0.00 C ATOM 268 CG HIS A 18 43.243 7.763 2.414 1.00 0.00 C ATOM 269 ND1 HIS A 18 42.705 8.207 3.612 1.00 0.00 N ATOM 270 CD2 HIS A 18 42.214 7.798 1.504 1.00 0.00 C ATOM 271 CE1 HIS A 18 41.408 8.490 3.393 1.00 0.00 C ATOM 272 NE2 HIS A 18 41.057 8.259 2.125 1.00 0.00 N ATOM 0 H HIS A 18 46.937 6.229 2.750 1.00 0.00 H new ATOM 0 HA HIS A 18 45.289 8.121 4.210 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.240 8.121 1.735 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.767 6.434 1.714 1.00 0.00 H new ATOM 0 HD1 HIS A 18 43.202 8.302 4.498 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.291 7.512 0.466 1.00 0.00 H new ATOM 0 HE1 HIS A 18 40.733 8.859 4.151 1.00 0.00 H new ATOM 280 N ALA A 19 44.741 4.835 4.178 1.00 0.00 N ATOM 281 CA ALA A 19 43.939 3.790 4.850 1.00 0.00 C ATOM 282 C ALA A 19 44.721 2.508 5.108 1.00 0.00 C ATOM 283 O ALA A 19 44.127 1.440 5.258 1.00 0.00 O ATOM 284 CB ALA A 19 42.716 3.475 4.003 1.00 0.00 C ATOM 0 H ALA A 19 45.469 4.494 3.550 1.00 0.00 H new ATOM 0 HA ALA A 19 43.649 4.185 5.823 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.122 2.705 4.495 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.115 4.376 3.883 1.00 0.00 H new ATOM 0 HB3 ALA A 19 43.034 3.118 3.023 1.00 0.00 H new ATOM 290 N ALA A 20 46.037 2.602 5.174 1.00 0.00 N ATOM 291 CA ALA A 20 46.850 1.419 5.432 1.00 0.00 C ATOM 292 C ALA A 20 46.545 0.319 4.417 1.00 0.00 C ATOM 293 O ALA A 20 47.054 -0.796 4.530 1.00 0.00 O ATOM 294 CB ALA A 20 46.572 0.907 6.838 1.00 0.00 C ATOM 0 H ALA A 20 46.562 3.468 5.055 1.00 0.00 H new ATOM 0 HA ALA A 20 47.901 1.693 5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 20 47.180 0.023 7.030 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.820 1.682 7.563 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.517 0.649 6.929 1.00 0.00 H new ATOM 300 N VAL A 21 45.707 0.636 3.425 1.00 0.00 N ATOM 301 CA VAL A 21 45.331 -0.337 2.397 1.00 0.00 C ATOM 302 C VAL A 21 45.017 0.369 1.080 1.00 0.00 C ATOM 303 O VAL A 21 45.231 -0.193 0.009 1.00 0.00 O ATOM 304 CB VAL A 21 44.082 -1.139 2.822 1.00 0.00 C ATOM 305 CG1 VAL A 21 43.789 -2.220 1.778 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.329 -1.798 4.183 1.00 0.00 C ATOM 0 H VAL A 21 45.278 1.555 3.313 1.00 0.00 H new ATOM 0 HA VAL A 21 46.176 -1.014 2.269 1.00 0.00 H new ATOM 0 HB VAL A 21 43.230 -0.464 2.897 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.907 -2.786 2.078 1.00 0.00 H new ATOM 0 HG12 VAL A 21 43.608 -1.752 0.811 1.00 0.00 H new ATOM 0 HG13 VAL A 21 44.643 -2.893 1.701 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.445 -2.363 4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.183 -2.471 4.112 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.535 -1.029 4.928 1.00 0.00 H new ATOM 316 N ASN A 22 44.504 1.597 1.170 1.00 0.00 N ATOM 317 CA ASN A 22 44.155 2.374 -0.023 1.00 0.00 C ATOM 318 C ASN A 22 43.321 3.595 0.380 1.00 0.00 C ATOM 319 O ASN A 22 43.806 4.724 0.373 1.00 0.00 O ATOM 320 CB ASN A 22 43.358 1.491 -1.029 1.00 0.00 C ATOM 321 CG ASN A 22 44.272 0.961 -2.150 1.00 0.00 C ATOM 322 OD1 ASN A 22 45.483 1.000 -2.042 1.00 0.00 O ATOM 323 ND2 ASN A 22 43.733 0.463 -3.230 1.00 0.00 N ATOM 0 H ASN A 22 44.321 2.075 2.053 1.00 0.00 H new ATOM 0 HA ASN A 22 45.072 2.711 -0.506 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.903 0.653 -0.501 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.545 2.073 -1.463 1.00 0.00 H new ATOM 0 HD21 ASN A 22 44.327 0.108 -3.980 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.718 0.429 -3.324 1.00 0.00 H new ATOM 330 N HIS A 23 42.061 3.354 0.725 1.00 0.00 N ATOM 331 CA HIS A 23 41.159 4.429 1.122 1.00 0.00 C ATOM 332 C HIS A 23 39.939 3.861 1.840 1.00 0.00 C ATOM 333 O HIS A 23 38.877 4.484 1.869 1.00 0.00 O ATOM 334 CB HIS A 23 40.709 5.216 -0.111 1.00 0.00 C ATOM 335 CG HIS A 23 39.984 4.297 -1.055 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.926 2.927 -0.855 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.283 4.539 -2.212 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.213 2.400 -1.868 1.00 0.00 C ATOM 339 NE2 HIS A 23 38.798 3.338 -2.723 1.00 0.00 N ATOM 0 H HIS A 23 41.641 2.424 0.738 1.00 0.00 H new ATOM 0 HA HIS A 23 41.691 5.095 1.801 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.057 6.037 0.187 1.00 0.00 H new ATOM 0 HB3 HIS A 23 41.572 5.658 -0.608 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.132 5.511 -2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.002 1.346 -1.976 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.244 3.204 -3.569 1.00 0.00 H new ATOM 347 N TYR A 24 40.099 2.673 2.414 1.00 0.00 N ATOM 348 CA TYR A 24 39.004 2.021 3.127 1.00 0.00 C ATOM 349 C TYR A 24 38.365 2.980 4.128 1.00 0.00 C ATOM 350 O TYR A 24 37.187 2.848 4.461 1.00 0.00 O ATOM 351 CB TYR A 24 39.524 0.785 3.863 1.00 0.00 C ATOM 352 CG TYR A 24 38.368 0.049 4.495 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.971 0.354 5.815 1.00 0.00 C ATOM 354 CD2 TYR A 24 37.682 -0.948 3.765 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.891 -0.336 6.405 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.601 -1.638 4.355 1.00 0.00 C ATOM 357 CZ TYR A 24 36.205 -1.331 5.676 1.00 0.00 C ATOM 358 OH TYR A 24 35.197 -2.057 6.280 1.00 0.00 O ATOM 0 H TYR A 24 40.971 2.144 2.400 1.00 0.00 H new ATOM 0 HA TYR A 24 38.250 1.722 2.399 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.049 0.130 3.168 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.242 1.080 4.628 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.494 1.116 6.374 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.985 -1.182 2.755 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.589 -0.103 7.415 1.00 0.00 H new ATOM 0 HE2 TYR A 24 36.077 -2.400 3.797 1.00 0.00 H new ATOM 0 HH TYR A 24 34.828 -2.700 5.639 1.00 0.00 H new ATOM 368 N LEU A 25 39.148 3.943 4.603 1.00 0.00 N ATOM 369 CA LEU A 25 38.645 4.917 5.566 1.00 0.00 C ATOM 370 C LEU A 25 37.346 5.543 5.056 1.00 0.00 C ATOM 371 O LEU A 25 37.291 6.062 3.942 1.00 0.00 O ATOM 372 CB LEU A 25 39.711 6.007 5.799 1.00 0.00 C ATOM 373 CG LEU A 25 39.527 6.661 7.178 1.00 0.00 C ATOM 374 CD1 LEU A 25 40.599 7.739 7.368 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.129 7.295 7.282 1.00 0.00 C ATOM 0 H LEU A 25 40.125 4.070 4.340 1.00 0.00 H new ATOM 0 HA LEU A 25 38.436 4.414 6.510 1.00 0.00 H new ATOM 0 HB2 LEU A 25 40.707 5.570 5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.640 6.765 5.019 1.00 0.00 H new ATOM 0 HG LEU A 25 39.625 5.902 7.954 1.00 0.00 H new ATOM 0 HD11 LEU A 25 40.475 8.208 8.344 1.00 0.00 H new ATOM 0 HD12 LEU A 25 41.588 7.284 7.307 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.498 8.494 6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.010 7.755 8.263 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.016 8.055 6.509 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.369 6.525 7.148 1.00 0.00 H new