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= -0.228 X(o=-0.23,f=-0.27) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.808 X(o=-0.81,f=-0.99) USER MOD Single : A 18 HIS : no HE2:sc= -1.78 K(o=-1.8,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= -4.09! C(o=-4.1!,f=-2.8!) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.994 15.034 -0.121 1.00 0.00 N ATOM 138 CA ARG A 10 50.540 15.049 -0.284 1.00 0.00 C ATOM 139 C ARG A 10 50.085 13.842 -1.093 1.00 0.00 C ATOM 140 O ARG A 10 49.055 13.885 -1.766 1.00 0.00 O ATOM 141 CB ARG A 10 50.103 16.336 -0.988 1.00 0.00 C ATOM 142 CG ARG A 10 50.924 16.525 -2.264 1.00 0.00 C ATOM 143 CD ARG A 10 50.461 17.794 -2.985 1.00 0.00 C ATOM 144 NE ARG A 10 50.526 18.950 -2.047 1.00 0.00 N ATOM 145 CZ ARG A 10 50.295 20.158 -2.482 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.219 21.151 -1.640 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.141 20.372 -3.760 1.00 0.00 N ATOM 0 HA ARG A 10 50.081 15.007 0.704 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.041 16.288 -1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.240 17.190 -0.325 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.984 16.599 -2.020 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.807 15.660 -2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.091 17.982 -3.854 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.442 17.666 -3.351 1.00 0.00 H new ATOM 0 HE ARG A 10 50.751 18.797 -1.064 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.340 20.983 -0.641 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.038 22.095 -1.980 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.201 19.595 -4.418 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.960 21.316 -4.101 1.00 0.00 H new ATOM 161 N HIS A 11 50.853 12.762 -1.013 1.00 0.00 N ATOM 162 CA HIS A 11 50.512 11.542 -1.732 1.00 0.00 C ATOM 163 C HIS A 11 51.277 10.372 -1.188 1.00 0.00 C ATOM 164 O HIS A 11 52.410 10.513 -0.730 1.00 0.00 O ATOM 165 CB HIS A 11 50.772 11.700 -3.231 1.00 0.00 C ATOM 166 CG HIS A 11 50.211 10.511 -3.964 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.849 10.275 -4.056 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.817 9.483 -4.645 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.680 9.146 -4.766 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.846 8.623 -5.150 1.00 0.00 N ATOM 0 H HIS A 11 51.709 12.706 -0.462 1.00 0.00 H new ATOM 0 HA HIS A 11 49.448 11.355 -1.588 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.311 12.617 -3.597 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.842 11.785 -3.419 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.883 9.361 -4.769 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.717 8.715 -4.997 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.994 7.775 -5.697 1.00 0.00 H new ATOM 178 N ALA A 12 50.589 9.229 -1.230 1.00 0.00 N ATOM 179 CA ALA A 12 51.076 7.947 -0.730 1.00 0.00 C ATOM 180 C ALA A 12 51.124 7.967 0.767 1.00 0.00 C ATOM 181 O ALA A 12 50.721 7.019 1.436 1.00 0.00 O ATOM 182 CB ALA A 12 52.399 7.740 -1.149 1.00 0.00 C ATOM 0 H ALA A 12 49.650 9.171 -1.625 1.00 0.00 H new ATOM 0 HA ALA A 12 50.407 7.171 -1.103 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.754 6.781 -0.771 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.440 7.739 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.032 8.539 -0.763 1.00 0.00 H new ATOM 188 N ALA A 13 51.388 9.183 1.292 1.00 0.00 N ATOM 189 CA ALA A 13 51.131 9.355 2.669 1.00 0.00 C ATOM 190 C ALA A 13 49.627 9.100 2.566 1.00 0.00 C ATOM 191 O ALA A 13 48.857 9.112 3.527 1.00 0.00 O ATOM 192 CB ALA A 13 51.448 10.767 3.141 1.00 0.00 C ATOM 0 H ALA A 13 51.756 9.992 0.791 1.00 0.00 H new ATOM 0 HA ALA A 13 51.699 8.744 3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.234 10.851 4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.502 10.982 2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.835 11.481 2.591 1.00 0.00 H new ATOM 198 N LYS A 14 49.298 8.794 1.248 1.00 0.00 N ATOM 199 CA LYS A 14 47.956 8.433 0.801 1.00 0.00 C ATOM 200 C LYS A 14 47.901 7.010 0.270 1.00 0.00 C ATOM 201 O LYS A 14 48.849 6.263 0.386 1.00 0.00 O ATOM 202 CB LYS A 14 47.653 9.332 -0.377 1.00 0.00 C ATOM 203 CG LYS A 14 46.142 9.367 -0.744 1.00 0.00 C ATOM 204 CD LYS A 14 45.721 10.786 -1.153 1.00 0.00 C ATOM 205 CE LYS A 14 44.278 10.766 -1.659 1.00 0.00 C ATOM 206 NZ LYS A 14 43.910 12.118 -2.169 1.00 0.00 N ATOM 0 H LYS A 14 49.984 8.802 0.494 1.00 0.00 H new ATOM 0 HA LYS A 14 47.262 8.529 1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.989 10.344 -0.150 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.223 8.993 -1.242 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.944 8.673 -1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.547 9.036 0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.810 11.462 -0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.385 11.163 -1.931 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.170 10.025 -2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.603 10.473 -0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.929 12.104 -2.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.998 12.814 -1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.546 12.380 -2.949 1.00 0.00 H new ATOM 220 N HIS A 15 46.766 6.685 -0.360 1.00 0.00 N ATOM 221 CA HIS A 15 46.530 5.375 -0.978 1.00 0.00 C ATOM 222 C HIS A 15 47.201 4.255 -0.208 1.00 0.00 C ATOM 223 O HIS A 15 47.402 3.165 -0.739 1.00 0.00 O ATOM 224 CB HIS A 15 47.044 5.380 -2.420 1.00 0.00 C ATOM 225 CG HIS A 15 46.602 4.121 -3.116 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.332 3.591 -2.948 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.249 3.277 -3.985 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.256 2.477 -3.698 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.396 2.239 -4.350 1.00 0.00 N ATOM 0 H HIS A 15 45.980 7.328 -0.456 1.00 0.00 H new ATOM 0 HA HIS A 15 45.455 5.195 -0.963 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.664 6.253 -2.950 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.132 5.450 -2.429 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.264 3.400 -4.332 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.379 1.851 -3.765 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.599 1.463 -4.980 1.00 0.00 H new ATOM 237 N ILE A 16 47.532 4.538 1.043 1.00 0.00 N ATOM 238 CA ILE A 16 48.172 3.582 1.907 1.00 0.00 C ATOM 239 C ILE A 16 48.516 4.233 3.196 1.00 0.00 C ATOM 240 O ILE A 16 48.245 3.719 4.281 1.00 0.00 O ATOM 241 CB ILE A 16 49.409 2.907 1.249 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.231 2.152 2.321 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.303 3.966 0.552 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.188 1.129 1.676 1.00 0.00 C ATOM 0 H ILE A 16 47.360 5.443 1.480 1.00 0.00 H new ATOM 0 HA ILE A 16 47.467 2.772 2.095 1.00 0.00 H new ATOM 0 HB ILE A 16 49.058 2.199 0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.804 2.866 2.913 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.556 1.640 3.006 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.163 3.474 0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.727 4.477 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.647 4.693 1.288 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.751 0.616 2.456 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.611 0.401 1.105 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.879 1.646 1.011 1.00 0.00 H new ATOM 256 N GLY A 17 48.999 5.406 3.057 1.00 0.00 N ATOM 257 CA GLY A 17 49.266 6.217 4.202 1.00 0.00 C ATOM 258 C GLY A 17 47.924 6.743 4.640 1.00 0.00 C ATOM 259 O GLY A 17 47.760 7.249 5.750 1.00 0.00 O ATOM 0 H GLY A 17 49.223 5.838 2.161 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.738 5.636 4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.947 7.032 3.956 1.00 0.00 H new ATOM 263 N HIS A 18 46.930 6.573 3.732 1.00 0.00 N ATOM 264 CA HIS A 18 45.555 6.993 4.019 1.00 0.00 C ATOM 265 C HIS A 18 44.761 5.807 4.581 1.00 0.00 C ATOM 266 O HIS A 18 44.059 5.957 5.578 1.00 0.00 O ATOM 267 CB HIS A 18 44.868 7.531 2.734 1.00 0.00 C ATOM 268 CG HIS A 18 44.927 9.042 2.689 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.951 9.759 3.289 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.096 9.976 2.123 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.713 11.064 3.071 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.595 11.254 2.365 1.00 0.00 N ATOM 0 H HIS A 18 47.062 6.154 2.812 1.00 0.00 H new ATOM 0 HA HIS A 18 45.580 7.795 4.757 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.358 7.117 1.853 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.829 7.202 2.706 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.741 9.368 3.802 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.193 9.754 1.574 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.349 11.862 3.424 1.00 0.00 H new ATOM 280 N ALA A 19 44.877 4.635 3.938 1.00 0.00 N ATOM 281 CA ALA A 19 44.149 3.446 4.402 1.00 0.00 C ATOM 282 C ALA A 19 44.257 2.315 3.379 1.00 0.00 C ATOM 283 O ALA A 19 43.542 1.317 3.477 1.00 0.00 O ATOM 284 CB ALA A 19 42.667 3.789 4.632 1.00 0.00 C ATOM 0 H ALA A 19 45.456 4.487 3.112 1.00 0.00 H new ATOM 0 HA ALA A 19 44.595 3.118 5.341 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.137 2.901 4.976 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.588 4.573 5.385 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.225 4.137 3.698 1.00 0.00 H new ATOM 290 N ALA A 20 45.125 2.479 2.389 1.00 0.00 N ATOM 291 CA ALA A 20 45.275 1.464 1.352 1.00 0.00 C ATOM 292 C ALA A 20 43.929 1.251 0.675 1.00 0.00 C ATOM 293 O ALA A 20 43.738 0.314 -0.100 1.00 0.00 O ATOM 294 CB ALA A 20 45.778 0.161 1.960 1.00 0.00 C ATOM 0 H ALA A 20 45.729 3.294 2.281 1.00 0.00 H new ATOM 0 HA ALA A 20 46.005 1.797 0.614 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.886 -0.589 1.176 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.744 0.330 2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.064 -0.193 2.704 1.00 0.00 H new ATOM 300 N VAL A 21 43.000 2.146 0.997 1.00 0.00 N ATOM 301 CA VAL A 21 41.646 2.109 0.458 1.00 0.00 C ATOM 302 C VAL A 21 41.123 3.536 0.358 1.00 0.00 C ATOM 303 O VAL A 21 40.055 3.775 -0.198 1.00 0.00 O ATOM 304 CB VAL A 21 40.713 1.306 1.388 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.285 1.282 0.810 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.249 -0.127 1.530 1.00 0.00 C ATOM 0 H VAL A 21 43.166 2.919 1.641 1.00 0.00 H new ATOM 0 HA VAL A 21 41.667 1.632 -0.522 1.00 0.00 H new ATOM 0 HB VAL A 21 40.683 1.780 2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.634 0.713 1.473 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.911 2.302 0.722 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.299 0.814 -0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.592 -0.698 2.187 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.283 -0.602 0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.252 -0.100 1.955 1.00 0.00 H new ATOM 316 N ASN A 22 41.910 4.463 0.924 1.00 0.00 N ATOM 317 CA ASN A 22 41.598 5.904 0.955 1.00 0.00 C ATOM 318 C ASN A 22 40.942 6.271 2.280 1.00 0.00 C ATOM 319 O ASN A 22 41.179 7.347 2.828 1.00 0.00 O ATOM 320 CB ASN A 22 40.680 6.338 -0.197 1.00 0.00 C ATOM 321 CG ASN A 22 41.181 5.743 -1.517 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.428 5.610 -2.462 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.430 5.376 -1.623 1.00 0.00 N ATOM 0 H ASN A 22 42.793 4.232 1.380 1.00 0.00 H new ATOM 0 HA ASN A 22 42.546 6.430 0.841 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.659 6.008 -0.004 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.656 7.426 -0.264 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.772 4.978 -2.498 1.00 0.00 H new ATOM 0 HD22 ASN A 22 43.063 5.487 -0.831 1.00 0.00 H new ATOM 330 N HIS A 23 40.118 5.363 2.785 1.00 0.00 N ATOM 331 CA HIS A 23 39.423 5.584 4.048 1.00 0.00 C ATOM 332 C HIS A 23 38.691 4.319 4.484 1.00 0.00 C ATOM 333 O HIS A 23 37.548 4.084 4.093 1.00 0.00 O ATOM 334 CB HIS A 23 38.418 6.729 3.902 1.00 0.00 C ATOM 335 CG HIS A 23 37.763 6.991 5.230 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.414 7.657 6.257 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.515 6.683 5.714 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.565 7.727 7.297 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.393 7.149 7.020 1.00 0.00 N ATOM 0 H HIS A 23 39.914 4.468 2.341 1.00 0.00 H new ATOM 0 HA HIS A 23 40.163 5.845 4.805 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.923 7.628 3.550 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.665 6.474 3.157 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.746 6.159 5.165 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.802 8.194 8.242 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.583 7.067 7.634 1.00 0.00 H new ATOM 347 N TYR A 24 39.358 3.510 5.300 1.00 0.00 N ATOM 348 CA TYR A 24 38.765 2.271 5.789 1.00 0.00 C ATOM 349 C TYR A 24 39.574 1.728 6.962 1.00 0.00 C ATOM 350 O TYR A 24 39.374 0.593 7.396 1.00 0.00 O ATOM 351 CB TYR A 24 38.719 1.230 4.667 1.00 0.00 C ATOM 352 CG TYR A 24 37.867 0.054 5.098 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.471 -1.181 5.428 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.465 0.194 5.173 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.671 -2.273 5.830 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.666 -0.898 5.575 1.00 0.00 C ATOM 357 CZ TYR A 24 36.268 -2.131 5.904 1.00 0.00 C ATOM 358 OH TYR A 24 35.500 -3.158 6.414 1.00 0.00 O ATOM 0 H TYR A 24 40.305 3.689 5.635 1.00 0.00 H new ATOM 0 HA TYR A 24 37.749 2.480 6.124 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.309 1.676 3.761 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.728 0.893 4.429 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.544 -1.289 5.373 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.003 1.137 4.923 1.00 0.00 H new ATOM 0 HE1 TYR A 24 38.132 -3.217 6.081 1.00 0.00 H new ATOM 0 HE2 TYR A 24 34.593 -0.790 5.631 1.00 0.00 H new ATOM 0 HH TYR A 24 34.555 -2.900 6.396 1.00 0.00 H new ATOM 368 N LEU A 25 40.490 2.549 7.467 1.00 0.00 N ATOM 369 CA LEU A 25 41.336 2.149 8.591 1.00 0.00 C ATOM 370 C LEU A 25 40.505 1.467 9.683 1.00 0.00 C ATOM 371 O LEU A 25 40.447 0.240 9.757 1.00 0.00 O ATOM 372 CB LEU A 25 42.070 3.379 9.165 1.00 0.00 C ATOM 373 CG LEU A 25 41.160 4.616 9.126 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.832 4.323 9.837 1.00 0.00 C ATOM 375 CD2 LEU A 25 41.869 5.779 9.827 1.00 0.00 C ATOM 0 H LEU A 25 40.666 3.491 7.119 1.00 0.00 H new ATOM 0 HA LEU A 25 42.074 1.433 8.229 1.00 0.00 H new ATOM 0 HB2 LEU A 25 42.378 3.179 10.191 1.00 0.00 H new ATOM 0 HB3 LEU A 25 42.977 3.569 8.591 1.00 0.00 H new ATOM 0 HG LEU A 25 40.952 4.876 8.088 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.197 5.208 9.802 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.328 3.495 9.339 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.026 4.057 10.876 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.230 6.662 9.804 1.00 0.00 H new ATOM 0 HD22 LEU A 25 42.076 5.508 10.862 1.00 0.00 H new ATOM 0 HD23 LEU A 25 42.806 5.996 9.314 1.00 0.00 H new