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= -1.83! C(o=-1.8!,f=-5.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.574 X(o=-0.57,f=-0.6) USER MOD Single : A 18 HIS : no HE2:sc= -1.67 K(o=-1.7,f=-2.9) USER MOD Single : A 22 ASN : amide:sc= -3! C(o=-3!,f=-5!) USER MOD Single : A 23 HIS : no HD1:sc= -5.41! C(o=-5.4!,f=-8.7!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.311 14.011 -0.741 1.00 0.00 N ATOM 138 CA ARG A 10 50.384 13.985 -1.872 1.00 0.00 C ATOM 139 C ARG A 10 49.795 12.588 -2.070 1.00 0.00 C ATOM 140 O ARG A 10 49.044 12.091 -1.231 1.00 0.00 O ATOM 141 CB ARG A 10 51.106 14.453 -3.145 1.00 0.00 C ATOM 142 CG ARG A 10 51.351 15.965 -3.076 1.00 0.00 C ATOM 143 CD ARG A 10 52.210 16.403 -4.264 1.00 0.00 C ATOM 144 NE ARG A 10 52.179 17.889 -4.376 1.00 0.00 N ATOM 145 CZ ARG A 10 51.094 18.491 -4.779 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.677 19.565 -4.165 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.425 18.020 -5.796 1.00 0.00 N ATOM 0 HA ARG A 10 49.558 14.664 -1.660 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.054 13.926 -3.251 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.507 14.212 -4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.400 16.498 -3.086 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.849 16.220 -2.141 1.00 0.00 H new ATOM 0 HD2 ARG A 10 53.236 16.059 -4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.838 15.950 -5.183 1.00 0.00 H new ATOM 0 HE ARG A 10 53.007 18.436 -4.137 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.200 19.933 -3.370 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.829 20.036 -4.480 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.750 17.181 -6.276 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.577 18.491 -6.111 1.00 0.00 H new ATOM 161 N HIS A 11 50.141 11.975 -3.191 1.00 0.00 N ATOM 162 CA HIS A 11 49.660 10.644 -3.538 1.00 0.00 C ATOM 163 C HIS A 11 50.597 9.602 -3.011 1.00 0.00 C ATOM 164 O HIS A 11 51.804 9.825 -2.934 1.00 0.00 O ATOM 165 CB HIS A 11 49.518 10.507 -5.055 1.00 0.00 C ATOM 166 CG HIS A 11 48.782 11.699 -5.600 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.353 12.737 -4.787 1.00 0.00 N ATOM 168 CD2 HIS A 11 48.393 12.033 -6.874 1.00 0.00 C ATOM 169 CE1 HIS A 11 47.737 13.639 -5.573 1.00 0.00 C ATOM 170 NE2 HIS A 11 47.732 13.259 -6.854 1.00 0.00 N ATOM 0 H HIS A 11 50.763 12.385 -3.887 1.00 0.00 H new ATOM 0 HA HIS A 11 48.680 10.499 -3.082 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.502 10.431 -5.518 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.980 9.591 -5.299 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.572 11.436 -7.756 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.300 14.558 -5.212 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.330 13.759 -7.647 1.00 0.00 H new ATOM 178 N ALA A 12 49.991 8.478 -2.633 1.00 0.00 N ATOM 179 CA ALA A 12 50.675 7.321 -2.056 1.00 0.00 C ATOM 180 C ALA A 12 51.171 7.647 -0.679 1.00 0.00 C ATOM 181 O ALA A 12 51.026 6.865 0.257 1.00 0.00 O ATOM 182 CB ALA A 12 51.822 7.026 -2.813 1.00 0.00 C ATOM 0 H ALA A 12 48.984 8.343 -2.722 1.00 0.00 H new ATOM 0 HA ALA A 12 49.969 6.491 -2.041 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.331 6.164 -2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.533 6.801 -3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.494 7.884 -2.806 1.00 0.00 H new ATOM 188 N ALA A 13 51.535 8.939 -0.514 1.00 0.00 N ATOM 189 CA ALA A 13 51.699 9.396 0.812 1.00 0.00 C ATOM 190 C ALA A 13 50.251 9.151 1.228 1.00 0.00 C ATOM 191 O ALA A 13 49.815 9.335 2.365 1.00 0.00 O ATOM 192 CB ALA A 13 52.074 10.870 0.870 1.00 0.00 C ATOM 0 H ALA A 13 51.703 9.619 -1.256 1.00 0.00 H new ATOM 0 HA ALA A 13 52.482 8.933 1.413 1.00 0.00 H new ATOM 0 HB1 ALA A 13 52.189 11.175 1.910 1.00 0.00 H new ATOM 0 HB2 ALA A 13 53.013 11.028 0.339 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.289 11.464 0.402 1.00 0.00 H new ATOM 198 N LYS A 14 49.549 8.622 0.148 1.00 0.00 N ATOM 199 CA LYS A 14 48.150 8.198 0.212 1.00 0.00 C ATOM 200 C LYS A 14 47.997 6.693 0.036 1.00 0.00 C ATOM 201 O LYS A 14 48.964 5.961 0.004 1.00 0.00 O ATOM 202 CB LYS A 14 47.468 8.822 -0.984 1.00 0.00 C ATOM 203 CG LYS A 14 45.916 8.815 -0.876 1.00 0.00 C ATOM 204 CD LYS A 14 45.334 10.111 -1.460 1.00 0.00 C ATOM 205 CE LYS A 14 43.806 10.022 -1.481 1.00 0.00 C ATOM 206 NZ LYS A 14 43.249 11.201 -2.203 1.00 0.00 N ATOM 0 H LYS A 14 49.968 8.493 -0.773 1.00 0.00 H new ATOM 0 HA LYS A 14 47.739 8.488 1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.813 9.850 -1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.766 8.286 -1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.512 7.954 -1.409 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.618 8.713 0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.651 10.966 -0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.713 10.270 -2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.492 9.100 -1.971 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.419 9.990 -0.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.211 11.141 -2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.538 12.074 -1.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.609 11.212 -3.179 1.00 0.00 H new ATOM 220 N HIS A 15 46.734 6.275 -0.126 1.00 0.00 N ATOM 221 CA HIS A 15 46.365 4.875 -0.355 1.00 0.00 C ATOM 222 C HIS A 15 47.277 3.921 0.390 1.00 0.00 C ATOM 223 O HIS A 15 47.337 2.737 0.066 1.00 0.00 O ATOM 224 CB HIS A 15 46.420 4.565 -1.851 1.00 0.00 C ATOM 225 CG HIS A 15 45.533 5.526 -2.593 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.992 6.284 -3.658 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.211 5.864 -2.435 1.00 0.00 C ATOM 228 CE1 HIS A 15 44.964 7.033 -4.097 1.00 0.00 C ATOM 229 NE2 HIS A 15 43.855 6.815 -3.386 1.00 0.00 N ATOM 0 H HIS A 15 45.934 6.907 -0.101 1.00 0.00 H new ATOM 0 HA HIS A 15 45.352 4.735 0.022 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.445 4.646 -2.213 1.00 0.00 H new ATOM 0 HB3 HIS A 15 46.097 3.540 -2.033 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.549 5.454 -1.687 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.028 7.726 -4.923 1.00 0.00 H new ATOM 0 HE2 HIS A 15 42.942 7.252 -3.513 1.00 0.00 H new ATOM 237 N ILE A 16 47.970 4.451 1.385 1.00 0.00 N ATOM 238 CA ILE A 16 48.877 3.680 2.188 1.00 0.00 C ATOM 239 C ILE A 16 49.565 4.578 3.142 1.00 0.00 C ATOM 240 O ILE A 16 49.602 4.349 4.350 1.00 0.00 O ATOM 241 CB ILE A 16 49.872 2.846 1.325 1.00 0.00 C ATOM 242 CG1 ILE A 16 51.023 2.285 2.185 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.468 3.697 0.175 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.455 1.408 3.304 1.00 0.00 C ATOM 0 H ILE A 16 47.912 5.434 1.652 1.00 0.00 H new ATOM 0 HA ILE A 16 48.307 2.944 2.754 1.00 0.00 H new ATOM 0 HB ILE A 16 49.305 2.017 0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.703 1.702 1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 16 51.603 3.104 2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.158 3.088 -0.409 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.664 4.053 -0.469 1.00 0.00 H new ATOM 0 HG23 ILE A 16 51.002 4.550 0.593 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.272 1.014 3.908 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.793 2.004 3.933 1.00 0.00 H new ATOM 0 HD13 ILE A 16 49.894 0.581 2.869 1.00 0.00 H new ATOM 256 N GLY A 17 50.000 5.644 2.605 1.00 0.00 N ATOM 257 CA GLY A 17 50.581 6.667 3.411 1.00 0.00 C ATOM 258 C GLY A 17 49.428 7.312 4.137 1.00 0.00 C ATOM 259 O GLY A 17 49.607 8.021 5.126 1.00 0.00 O ATOM 0 H GLY A 17 49.971 5.845 1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 17 51.303 6.251 4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 17 51.115 7.394 2.798 1.00 0.00 H new ATOM 263 N HIS A 18 48.203 7.011 3.636 1.00 0.00 N ATOM 264 CA HIS A 18 46.981 7.527 4.261 1.00 0.00 C ATOM 265 C HIS A 18 46.454 6.510 5.280 1.00 0.00 C ATOM 266 O HIS A 18 46.131 6.882 6.406 1.00 0.00 O ATOM 267 CB HIS A 18 45.893 7.813 3.190 1.00 0.00 C ATOM 268 CG HIS A 18 45.879 9.279 2.820 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.994 10.089 2.967 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.890 10.089 2.316 1.00 0.00 C ATOM 271 CE1 HIS A 18 46.653 11.326 2.559 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.383 11.380 2.152 1.00 0.00 N ATOM 0 H HIS A 18 48.047 6.424 2.816 1.00 0.00 H new ATOM 0 HA HIS A 18 47.218 8.462 4.768 1.00 0.00 H new ATOM 0 HB2 HIS A 18 46.083 7.211 2.302 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.915 7.520 3.571 1.00 0.00 H new ATOM 0 HD1 HIS A 18 47.907 9.801 3.320 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.884 9.772 2.083 1.00 0.00 H new ATOM 0 HE1 HIS A 18 47.325 12.171 2.561 1.00 0.00 H new ATOM 280 N ALA A 19 46.366 5.232 4.880 1.00 0.00 N ATOM 281 CA ALA A 19 45.863 4.192 5.787 1.00 0.00 C ATOM 282 C ALA A 19 45.660 2.875 5.037 1.00 0.00 C ATOM 283 O ALA A 19 45.031 1.953 5.557 1.00 0.00 O ATOM 284 CB ALA A 19 44.528 4.635 6.410 1.00 0.00 C ATOM 0 H ALA A 19 46.631 4.899 3.953 1.00 0.00 H new ATOM 0 HA ALA A 19 46.601 4.041 6.575 1.00 0.00 H new ATOM 0 HB1 ALA A 19 44.164 3.857 7.081 1.00 0.00 H new ATOM 0 HB2 ALA A 19 44.677 5.558 6.971 1.00 0.00 H new ATOM 0 HB3 ALA A 19 43.796 4.805 5.620 1.00 0.00 H new ATOM 290 N ALA A 20 46.171 2.794 3.815 1.00 0.00 N ATOM 291 CA ALA A 20 46.007 1.585 3.016 1.00 0.00 C ATOM 292 C ALA A 20 44.521 1.319 2.822 1.00 0.00 C ATOM 293 O ALA A 20 44.115 0.270 2.320 1.00 0.00 O ATOM 294 CB ALA A 20 46.675 0.403 3.707 1.00 0.00 C ATOM 0 H ALA A 20 46.696 3.540 3.359 1.00 0.00 H new ATOM 0 HA ALA A 20 46.480 1.720 2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.546 -0.494 3.101 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.739 0.607 3.830 1.00 0.00 H new ATOM 0 HB3 ALA A 20 46.219 0.248 4.685 1.00 0.00 H new ATOM 300 N VAL A 21 43.719 2.295 3.236 1.00 0.00 N ATOM 301 CA VAL A 21 42.266 2.217 3.137 1.00 0.00 C ATOM 302 C VAL A 21 41.711 3.619 2.917 1.00 0.00 C ATOM 303 O VAL A 21 40.521 3.788 2.667 1.00 0.00 O ATOM 304 CB VAL A 21 41.663 1.650 4.439 1.00 0.00 C ATOM 305 CG1 VAL A 21 40.133 1.530 4.304 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.277 0.272 4.724 1.00 0.00 C ATOM 0 H VAL A 21 44.059 3.163 3.650 1.00 0.00 H new ATOM 0 HA VAL A 21 42.005 1.561 2.306 1.00 0.00 H new ATOM 0 HB VAL A 21 41.887 2.324 5.266 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.717 1.129 5.228 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.706 2.514 4.111 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.892 0.862 3.477 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.853 -0.132 5.643 1.00 0.00 H new ATOM 0 HG22 VAL A 21 42.057 -0.402 3.896 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.357 0.371 4.835 1.00 0.00 H new ATOM 316 N ASN A 22 42.614 4.606 3.030 1.00 0.00 N ATOM 317 CA ASN A 22 42.297 6.038 2.869 1.00 0.00 C ATOM 318 C ASN A 22 42.089 6.684 4.232 1.00 0.00 C ATOM 319 O ASN A 22 42.460 7.837 4.452 1.00 0.00 O ATOM 320 CB ASN A 22 41.052 6.282 2.005 1.00 0.00 C ATOM 321 CG ASN A 22 41.127 5.437 0.729 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.176 4.931 0.382 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.051 5.262 0.012 1.00 0.00 N ATOM 0 H ASN A 22 43.597 4.432 3.238 1.00 0.00 H new ATOM 0 HA ASN A 22 43.148 6.488 2.357 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.153 6.028 2.567 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.979 7.339 1.748 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.091 4.701 -0.839 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.170 5.686 0.302 1.00 0.00 H new ATOM 330 N HIS A 23 41.493 5.924 5.142 1.00 0.00 N ATOM 331 CA HIS A 23 41.226 6.409 6.495 1.00 0.00 C ATOM 332 C HIS A 23 41.046 5.233 7.451 1.00 0.00 C ATOM 333 O HIS A 23 41.374 4.095 7.119 1.00 0.00 O ATOM 334 CB HIS A 23 39.961 7.271 6.503 1.00 0.00 C ATOM 335 CG HIS A 23 40.158 8.463 5.608 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.980 8.394 4.236 1.00 0.00 N ATOM 337 CD2 HIS A 23 40.518 9.761 5.875 1.00 0.00 C ATOM 338 CE1 HIS A 23 40.231 9.616 3.732 1.00 0.00 C ATOM 339 NE2 HIS A 23 40.563 10.487 4.688 1.00 0.00 N ATOM 0 H HIS A 23 41.184 4.967 4.970 1.00 0.00 H new ATOM 0 HA HIS A 23 42.075 7.010 6.822 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.107 6.685 6.163 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.738 7.599 7.518 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.733 10.158 6.856 1.00 0.00 H new ATOM 0 HE1 HIS A 23 40.171 9.862 2.682 1.00 0.00 H new ATOM 0 HE2 HIS A 23 40.799 11.473 4.573 1.00 0.00 H new ATOM 347 N TYR A 24 40.521 5.517 8.640 1.00 0.00 N ATOM 348 CA TYR A 24 40.302 4.473 9.635 1.00 0.00 C ATOM 349 C TYR A 24 41.601 3.730 9.931 1.00 0.00 C ATOM 350 O TYR A 24 41.585 2.562 10.321 1.00 0.00 O ATOM 351 CB TYR A 24 39.250 3.482 9.131 1.00 0.00 C ATOM 352 CG TYR A 24 38.042 4.240 8.631 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.916 4.544 7.256 1.00 0.00 C ATOM 354 CD2 TYR A 24 37.039 4.645 9.538 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.786 5.253 6.791 1.00 0.00 C ATOM 356 CE2 TYR A 24 35.910 5.354 9.072 1.00 0.00 C ATOM 357 CZ TYR A 24 35.784 5.657 7.700 1.00 0.00 C ATOM 358 OH TYR A 24 34.699 6.383 7.251 1.00 0.00 O ATOM 0 H TYR A 24 40.242 6.452 8.936 1.00 0.00 H new ATOM 0 HA TYR A 24 39.949 4.943 10.553 1.00 0.00 H new ATOM 0 HB2 TYR A 24 39.666 2.870 8.330 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.960 2.803 9.933 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.683 4.234 6.562 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.135 4.413 10.588 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.689 5.486 5.741 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.143 5.664 9.766 1.00 0.00 H new ATOM 0 HH TYR A 24 34.103 6.579 8.004 1.00 0.00 H new ATOM 368 N LEU A 25 42.724 4.415 9.743 1.00 0.00 N ATOM 369 CA LEU A 25 44.028 3.810 9.993 1.00 0.00 C ATOM 370 C LEU A 25 44.145 2.484 9.242 1.00 0.00 C ATOM 371 O LEU A 25 44.965 1.633 9.589 1.00 0.00 O ATOM 372 CB LEU A 25 44.216 3.576 11.502 1.00 0.00 C ATOM 373 CG LEU A 25 44.550 4.898 12.207 1.00 0.00 C ATOM 374 CD1 LEU A 25 43.444 5.933 11.945 1.00 0.00 C ATOM 375 CD2 LEU A 25 44.674 4.644 13.713 1.00 0.00 C ATOM 0 H LEU A 25 42.759 5.382 9.421 1.00 0.00 H new ATOM 0 HA LEU A 25 44.805 4.487 9.637 1.00 0.00 H new ATOM 0 HB2 LEU A 25 43.308 3.148 11.927 1.00 0.00 H new ATOM 0 HB3 LEU A 25 45.016 2.855 11.668 1.00 0.00 H new ATOM 0 HG LEU A 25 45.491 5.287 11.819 1.00 0.00 H new ATOM 0 HD11 LEU A 25 43.692 6.866 12.450 1.00 0.00 H new ATOM 0 HD12 LEU A 25 43.360 6.112 10.873 1.00 0.00 H new ATOM 0 HD13 LEU A 25 42.495 5.556 12.326 1.00 0.00 H new ATOM 0 HD21 LEU A 25 44.911 5.579 14.221 1.00 0.00 H new ATOM 0 HD22 LEU A 25 43.731 4.253 14.095 1.00 0.00 H new ATOM 0 HD23 LEU A 25 45.468 3.920 13.896 1.00 0.00 H new