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 Single : A 11 HIS : no HD1:sc= -3.23! C(o=-3.2!,f=-4.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.76 X(o=-0.76,f=-0.9) USER MOD Single : A 18 HIS : no HE2:sc= -1.89 K(o=-1.9,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= -0.133 K(o=-0.13,f=-1.1) USER MOD Single : A 23 HIS : no HD1:sc= -1.64! C(o=-1.6!,f=-3.4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.949 14.209 -2.006 1.00 0.00 N ATOM 138 CA ARG A 10 51.502 14.221 -2.195 1.00 0.00 C ATOM 139 C ARG A 10 51.064 12.869 -2.719 1.00 0.00 C ATOM 140 O ARG A 10 50.138 12.763 -3.522 1.00 0.00 O ATOM 141 CB ARG A 10 51.076 15.337 -3.171 1.00 0.00 C ATOM 142 CG ARG A 10 51.264 16.739 -2.532 1.00 0.00 C ATOM 143 CD ARG A 10 52.683 17.269 -2.789 1.00 0.00 C ATOM 144 NE ARG A 10 52.816 17.646 -4.226 1.00 0.00 N ATOM 145 CZ ARG A 10 53.803 18.408 -4.615 1.00 0.00 C ATOM 146 NH1 ARG A 10 53.565 19.460 -5.350 1.00 0.00 N ATOM 147 NH2 ARG A 10 55.027 18.118 -4.269 1.00 0.00 N ATOM 0 HA ARG A 10 51.021 14.421 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.665 15.269 -4.086 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.032 15.199 -3.453 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.531 17.433 -2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.081 16.682 -1.459 1.00 0.00 H new ATOM 0 HD2 ARG A 10 52.881 18.133 -2.155 1.00 0.00 H new ATOM 0 HD3 ARG A 10 53.420 16.508 -2.531 1.00 0.00 H new ATOM 0 HE ARG A 10 52.135 17.308 -4.906 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.608 19.687 -5.621 1.00 0.00 H new ATOM 0 HH12 ARG A 10 54.336 20.055 -5.654 1.00 0.00 H new ATOM 0 HH21 ARG A 10 55.213 17.296 -3.695 1.00 0.00 H new ATOM 0 HH22 ARG A 10 55.798 18.713 -4.573 1.00 0.00 H new ATOM 161 N HIS A 11 51.744 11.839 -2.232 1.00 0.00 N ATOM 162 CA HIS A 11 51.446 10.467 -2.623 1.00 0.00 C ATOM 163 C HIS A 11 52.040 9.519 -1.629 1.00 0.00 C ATOM 164 O HIS A 11 53.090 9.789 -1.053 1.00 0.00 O ATOM 165 CB HIS A 11 51.977 10.161 -4.029 1.00 0.00 C ATOM 166 CG HIS A 11 51.153 10.887 -5.056 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.581 12.064 -5.649 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.923 10.616 -5.605 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.626 12.454 -6.513 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.593 11.607 -6.525 1.00 0.00 N ATOM 0 H HIS A 11 52.509 11.928 -1.563 1.00 0.00 H new ATOM 0 HA HIS A 11 50.363 10.343 -2.641 1.00 0.00 H new ATOM 0 HB2 HIS A 11 53.021 10.464 -4.107 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.942 9.088 -4.215 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.306 9.764 -5.360 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.687 13.343 -7.123 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.745 11.672 -7.088 1.00 0.00 H new ATOM 178 N ALA A 12 51.304 8.429 -1.428 1.00 0.00 N ATOM 179 CA ALA A 12 51.639 7.377 -0.476 1.00 0.00 C ATOM 180 C ALA A 12 51.441 7.883 0.920 1.00 0.00 C ATOM 181 O ALA A 12 50.892 7.196 1.777 1.00 0.00 O ATOM 182 CB ALA A 12 53.001 7.052 -0.570 1.00 0.00 C ATOM 0 H ALA A 12 50.438 8.250 -1.935 1.00 0.00 H new ATOM 0 HA ALA A 12 51.007 6.517 -0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.238 6.265 0.146 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.223 6.703 -1.579 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.602 7.935 -0.351 1.00 0.00 H new ATOM 188 N ALA A 13 51.670 9.211 1.068 1.00 0.00 N ATOM 189 CA ALA A 13 51.195 9.808 2.256 1.00 0.00 C ATOM 190 C ALA A 13 49.720 9.515 1.981 1.00 0.00 C ATOM 191 O ALA A 13 48.801 9.825 2.741 1.00 0.00 O ATOM 192 CB ALA A 13 51.490 11.301 2.303 1.00 0.00 C ATOM 0 H ALA A 13 52.151 9.821 0.407 1.00 0.00 H new ATOM 0 HA ALA A 13 51.610 9.459 3.201 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.107 11.718 3.234 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.567 11.461 2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.008 11.794 1.459 1.00 0.00 H new ATOM 198 N LYS A 14 49.601 8.796 0.793 1.00 0.00 N ATOM 199 CA LYS A 14 48.336 8.296 0.261 1.00 0.00 C ATOM 200 C LYS A 14 48.309 6.776 0.203 1.00 0.00 C ATOM 201 O LYS A 14 49.192 6.115 0.708 1.00 0.00 O ATOM 202 CB LYS A 14 48.273 8.769 -1.176 1.00 0.00 C ATOM 203 CG LYS A 14 46.843 8.674 -1.784 1.00 0.00 C ATOM 204 CD LYS A 14 46.559 9.895 -2.673 1.00 0.00 C ATOM 205 CE LYS A 14 45.194 9.733 -3.344 1.00 0.00 C ATOM 206 NZ LYS A 14 45.010 10.807 -4.359 1.00 0.00 N ATOM 0 H LYS A 14 50.403 8.567 0.206 1.00 0.00 H new ATOM 0 HA LYS A 14 47.519 8.645 0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.616 9.802 -1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.959 8.174 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.750 7.760 -2.370 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.104 8.618 -0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.576 10.806 -2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.338 9.996 -3.429 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.124 8.754 -3.818 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.401 9.784 -2.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.082 10.698 -4.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.060 11.736 -3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.759 10.738 -5.077 1.00 0.00 H new ATOM 220 N HIS A 15 47.282 6.253 -0.477 1.00 0.00 N ATOM 221 CA HIS A 15 47.100 4.812 -0.682 1.00 0.00 C ATOM 222 C HIS A 15 47.573 4.004 0.513 1.00 0.00 C ATOM 223 O HIS A 15 47.800 2.802 0.402 1.00 0.00 O ATOM 224 CB HIS A 15 47.869 4.370 -1.930 1.00 0.00 C ATOM 225 CG HIS A 15 47.492 2.958 -2.285 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.175 2.524 -2.293 1.00 0.00 N ATOM 227 CD2 HIS A 15 48.248 1.870 -2.648 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.178 1.227 -2.650 1.00 0.00 C ATOM 229 NE2 HIS A 15 47.417 0.778 -2.878 1.00 0.00 N ATOM 0 H HIS A 15 46.550 6.821 -0.903 1.00 0.00 H new ATOM 0 HA HIS A 15 46.033 4.628 -0.809 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.644 5.037 -2.762 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.942 4.436 -1.750 1.00 0.00 H new ATOM 0 HD2 HIS A 15 49.324 1.863 -2.741 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.288 0.622 -2.741 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.693 -0.163 -3.160 1.00 0.00 H new ATOM 237 N ILE A 16 47.712 4.679 1.644 1.00 0.00 N ATOM 238 CA ILE A 16 48.150 4.057 2.864 1.00 0.00 C ATOM 239 C ILE A 16 48.311 5.090 3.919 1.00 0.00 C ATOM 240 O ILE A 16 47.850 4.945 5.050 1.00 0.00 O ATOM 241 CB ILE A 16 49.447 3.213 2.678 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.046 2.848 4.064 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.491 4.004 1.842 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.944 1.601 3.968 1.00 0.00 C ATOM 0 H ILE A 16 47.521 5.677 1.732 1.00 0.00 H new ATOM 0 HA ILE A 16 47.382 3.349 3.175 1.00 0.00 H new ATOM 0 HB ILE A 16 49.194 2.296 2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.625 3.689 4.446 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.240 2.666 4.775 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.391 3.402 1.720 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.073 4.234 0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.742 4.932 2.356 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.350 1.368 4.952 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.356 0.756 3.609 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.762 1.795 3.275 1.00 0.00 H new ATOM 256 N GLY A 17 48.864 6.160 3.498 1.00 0.00 N ATOM 257 CA GLY A 17 48.986 7.298 4.354 1.00 0.00 C ATOM 258 C GLY A 17 47.621 7.935 4.374 1.00 0.00 C ATOM 259 O GLY A 17 47.312 8.773 5.221 1.00 0.00 O ATOM 0 H GLY A 17 49.246 6.284 2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.296 7.003 5.357 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.738 7.992 3.979 1.00 0.00 H new ATOM 263 N HIS A 18 46.775 7.477 3.421 1.00 0.00 N ATOM 264 CA HIS A 18 45.394 7.963 3.330 1.00 0.00 C ATOM 265 C HIS A 18 44.477 7.029 4.128 1.00 0.00 C ATOM 266 O HIS A 18 43.609 7.496 4.863 1.00 0.00 O ATOM 267 CB HIS A 18 44.935 8.026 1.847 1.00 0.00 C ATOM 268 CG HIS A 18 45.057 9.436 1.313 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.000 10.330 1.795 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.359 10.114 0.345 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.847 11.484 1.123 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.860 11.407 0.226 1.00 0.00 N ATOM 0 H HIS A 18 47.027 6.782 2.718 1.00 0.00 H new ATOM 0 HA HIS A 18 45.340 8.969 3.746 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.540 7.349 1.244 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.902 7.688 1.765 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.686 10.146 2.527 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.545 9.706 -0.236 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.448 12.366 1.288 1.00 0.00 H new ATOM 280 N ALA A 19 44.678 5.710 3.980 1.00 0.00 N ATOM 281 CA ALA A 19 43.856 4.724 4.698 1.00 0.00 C ATOM 282 C ALA A 19 44.004 3.345 4.053 1.00 0.00 C ATOM 283 O ALA A 19 43.223 2.437 4.334 1.00 0.00 O ATOM 284 CB ALA A 19 42.375 5.146 4.691 1.00 0.00 C ATOM 0 H ALA A 19 45.394 5.305 3.377 1.00 0.00 H new ATOM 0 HA ALA A 19 44.202 4.676 5.731 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.783 4.404 5.227 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.271 6.115 5.179 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.022 5.218 3.662 1.00 0.00 H new ATOM 290 N ALA A 20 44.990 3.199 3.177 1.00 0.00 N ATOM 291 CA ALA A 20 45.201 1.929 2.493 1.00 0.00 C ATOM 292 C ALA A 20 43.933 1.548 1.743 1.00 0.00 C ATOM 293 O ALA A 20 43.795 0.433 1.242 1.00 0.00 O ATOM 294 CB ALA A 20 45.565 0.847 3.501 1.00 0.00 C ATOM 0 H ALA A 20 45.650 3.935 2.925 1.00 0.00 H new ATOM 0 HA ALA A 20 46.023 2.029 1.784 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.721 -0.098 2.980 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.480 1.129 4.023 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.756 0.735 4.222 1.00 0.00 H new ATOM 300 N VAL A 21 43.007 2.503 1.683 1.00 0.00 N ATOM 301 CA VAL A 21 41.727 2.315 1.008 1.00 0.00 C ATOM 302 C VAL A 21 41.300 3.635 0.376 1.00 0.00 C ATOM 303 O VAL A 21 40.335 3.681 -0.382 1.00 0.00 O ATOM 304 CB VAL A 21 40.642 1.871 2.012 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.285 1.732 1.298 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.048 0.526 2.631 1.00 0.00 C ATOM 0 H VAL A 21 43.124 3.426 2.100 1.00 0.00 H new ATOM 0 HA VAL A 21 41.842 1.544 0.246 1.00 0.00 H new ATOM 0 HB VAL A 21 40.547 2.621 2.797 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.527 1.418 2.016 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.001 2.692 0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.365 0.987 0.506 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.285 0.207 3.341 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.146 -0.222 1.844 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.001 0.636 3.148 1.00 0.00 H new ATOM 316 N ASN A 22 42.052 4.695 0.719 1.00 0.00 N ATOM 317 CA ASN A 22 41.819 6.069 0.230 1.00 0.00 C ATOM 318 C ASN A 22 41.136 6.903 1.309 1.00 0.00 C ATOM 319 O ASN A 22 41.416 8.091 1.461 1.00 0.00 O ATOM 320 CB ASN A 22 40.970 6.104 -1.053 1.00 0.00 C ATOM 321 CG ASN A 22 41.103 7.475 -1.726 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.678 8.475 -1.181 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.677 7.563 -2.894 1.00 0.00 N ATOM 0 H ASN A 22 42.849 4.623 1.351 1.00 0.00 H new ATOM 0 HA ASN A 22 42.797 6.488 -0.008 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.295 5.320 -1.737 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.925 5.906 -0.814 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.769 8.471 -3.350 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.034 6.724 -3.351 1.00 0.00 H new ATOM 330 N HIS A 23 40.240 6.269 2.055 1.00 0.00 N ATOM 331 CA HIS A 23 39.520 6.959 3.119 1.00 0.00 C ATOM 332 C HIS A 23 38.734 5.966 3.968 1.00 0.00 C ATOM 333 O HIS A 23 37.673 5.488 3.563 1.00 0.00 O ATOM 334 CB HIS A 23 38.563 7.992 2.518 1.00 0.00 C ATOM 335 CG HIS A 23 38.014 8.870 3.611 1.00 0.00 C ATOM 336 ND1 HIS A 23 37.573 8.358 4.820 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.833 10.230 3.690 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.151 9.393 5.570 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.288 10.556 4.928 1.00 0.00 N ATOM 0 H HIS A 23 39.995 5.285 1.945 1.00 0.00 H new ATOM 0 HA HIS A 23 40.247 7.465 3.754 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.085 8.599 1.778 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.748 7.488 1.999 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.076 10.937 2.911 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.751 9.295 6.568 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.045 11.485 5.272 1.00 0.00 H new ATOM 347 N TYR A 24 39.262 5.661 5.148 1.00 0.00 N ATOM 348 CA TYR A 24 38.605 4.726 6.053 1.00 0.00 C ATOM 349 C TYR A 24 39.248 4.789 7.433 1.00 0.00 C ATOM 350 O TYR A 24 38.794 4.137 8.373 1.00 0.00 O ATOM 351 CB TYR A 24 38.708 3.302 5.501 1.00 0.00 C ATOM 352 CG TYR A 24 37.835 2.379 6.319 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.377 1.689 7.425 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.477 2.205 5.976 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.561 0.826 8.189 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.659 1.342 6.740 1.00 0.00 C ATOM 357 CZ TYR A 24 36.202 0.653 7.847 1.00 0.00 C ATOM 358 OH TYR A 24 35.445 -0.299 8.500 1.00 0.00 O ATOM 0 H TYR A 24 40.139 6.046 5.499 1.00 0.00 H new ATOM 0 HA TYR A 24 37.554 5.003 6.138 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.397 3.282 4.456 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.743 2.963 5.532 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.416 1.821 7.687 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.063 2.732 5.129 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.976 0.298 9.035 1.00 0.00 H new ATOM 0 HE2 TYR A 24 34.620 1.210 6.478 1.00 0.00 H new ATOM 0 HH TYR A 24 34.531 -0.289 8.147 1.00 0.00 H new ATOM 368 N LEU A 25 40.309 5.581 7.547 1.00 0.00 N ATOM 369 CA LEU A 25 41.011 5.726 8.817 1.00 0.00 C ATOM 370 C LEU A 25 42.001 6.891 8.744 1.00 0.00 C ATOM 371 O LEU A 25 41.683 8.012 9.141 1.00 0.00 O ATOM 372 CB LEU A 25 41.750 4.414 9.152 1.00 0.00 C ATOM 373 CG LEU A 25 41.952 4.275 10.670 1.00 0.00 C ATOM 374 CD1 LEU A 25 42.669 2.953 10.962 1.00 0.00 C ATOM 375 CD2 LEU A 25 42.791 5.449 11.202 1.00 0.00 C ATOM 0 H LEU A 25 40.700 6.129 6.781 1.00 0.00 H new ATOM 0 HA LEU A 25 40.288 5.938 9.604 1.00 0.00 H new ATOM 0 HB2 LEU A 25 41.180 3.564 8.777 1.00 0.00 H new ATOM 0 HB3 LEU A 25 42.717 4.397 8.649 1.00 0.00 H new ATOM 0 HG LEU A 25 40.981 4.285 11.166 1.00 0.00 H new ATOM 0 HD11 LEU A 25 42.815 2.848 12.037 1.00 0.00 H new ATOM 0 HD12 LEU A 25 42.065 2.123 10.595 1.00 0.00 H new ATOM 0 HD13 LEU A 25 43.637 2.946 10.462 1.00 0.00 H new ATOM 0 HD21 LEU A 25 42.928 5.340 12.278 1.00 0.00 H new ATOM 0 HD22 LEU A 25 43.764 5.453 10.711 1.00 0.00 H new ATOM 0 HD23 LEU A 25 42.277 6.387 10.995 1.00 0.00 H new