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 HE2:sc= -0.89 K(o=-0.89,f=-4.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -4.49! C(o=-4.5!,f=-5.1!) USER MOD Single : A 18 HIS : no HE2:sc= -1.85 K(o=-1.9,f=-2.8) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.743 X(o=-0.74,f=-0.83) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.385 13.504 -0.656 1.00 0.00 N ATOM 138 CA ARG A 10 51.121 13.908 -1.282 1.00 0.00 C ATOM 139 C ARG A 10 50.447 12.700 -1.920 1.00 0.00 C ATOM 140 O ARG A 10 49.349 12.803 -2.469 1.00 0.00 O ATOM 141 CB ARG A 10 51.396 14.990 -2.347 1.00 0.00 C ATOM 142 CG ARG A 10 50.121 15.826 -2.625 1.00 0.00 C ATOM 143 CD ARG A 10 49.991 16.974 -1.610 1.00 0.00 C ATOM 144 NE ARG A 10 48.865 17.867 -2.019 1.00 0.00 N ATOM 145 CZ ARG A 10 48.841 19.116 -1.633 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.833 19.566 -0.936 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.826 19.913 -1.943 1.00 0.00 N ATOM 0 HA ARG A 10 50.456 14.317 -0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.199 15.645 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.736 14.520 -3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.159 16.231 -3.636 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.241 15.185 -2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.810 16.574 -0.612 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.921 17.540 -1.562 1.00 0.00 H new ATOM 0 HE ARG A 10 48.112 17.501 -2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.063 18.943 -0.692 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.815 20.541 -0.635 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.615 19.562 -2.486 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.808 20.887 -1.642 1.00 0.00 H new ATOM 161 N HIS A 11 51.110 11.553 -1.830 1.00 0.00 N ATOM 162 CA HIS A 11 50.569 10.320 -2.387 1.00 0.00 C ATOM 163 C HIS A 11 51.138 9.133 -1.674 1.00 0.00 C ATOM 164 O HIS A 11 52.293 9.141 -1.251 1.00 0.00 O ATOM 165 CB HIS A 11 50.849 10.231 -3.889 1.00 0.00 C ATOM 166 CG HIS A 11 52.312 10.477 -4.141 1.00 0.00 C ATOM 167 ND1 HIS A 11 53.302 9.689 -3.575 1.00 0.00 N ATOM 168 CD2 HIS A 11 52.966 11.420 -4.895 1.00 0.00 C ATOM 169 CE1 HIS A 11 54.487 10.167 -3.992 1.00 0.00 C ATOM 170 NE2 HIS A 11 54.340 11.222 -4.799 1.00 0.00 N ATOM 0 H HIS A 11 52.019 11.451 -1.379 1.00 0.00 H new ATOM 0 HA HIS A 11 49.488 10.326 -2.245 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.564 9.249 -4.265 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.248 10.965 -4.426 1.00 0.00 H new ATOM 0 HD1 HIS A 11 53.158 8.892 -2.955 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.487 12.196 -5.474 1.00 0.00 H new ATOM 0 HE1 HIS A 11 55.442 9.749 -3.709 1.00 0.00 H new ATOM 178 N ALA A 12 50.261 8.138 -1.525 1.00 0.00 N ATOM 179 CA ALA A 12 50.537 6.887 -0.828 1.00 0.00 C ATOM 180 C ALA A 12 50.621 7.143 0.646 1.00 0.00 C ATOM 181 O ALA A 12 50.089 6.390 1.460 1.00 0.00 O ATOM 182 CB ALA A 12 51.797 6.395 -1.197 1.00 0.00 C ATOM 0 H ALA A 12 49.313 8.185 -1.898 1.00 0.00 H new ATOM 0 HA ALA A 12 49.743 6.184 -1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 12 51.991 5.461 -0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.817 6.216 -2.272 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.563 7.125 -0.936 1.00 0.00 H new ATOM 188 N ALA A 13 51.086 8.371 0.962 1.00 0.00 N ATOM 189 CA ALA A 13 50.894 8.808 2.290 1.00 0.00 C ATOM 190 C ALA A 13 49.365 8.781 2.230 1.00 0.00 C ATOM 191 O ALA A 13 48.630 9.074 3.174 1.00 0.00 O ATOM 192 CB ALA A 13 51.437 10.212 2.515 1.00 0.00 C ATOM 0 H ALA A 13 51.564 9.016 0.333 1.00 0.00 H new ATOM 0 HA ALA A 13 51.377 8.240 3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.267 10.506 3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.506 10.227 2.304 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.927 10.910 1.851 1.00 0.00 H new ATOM 198 N LYS A 14 48.959 8.318 0.980 1.00 0.00 N ATOM 199 CA LYS A 14 47.566 8.110 0.591 1.00 0.00 C ATOM 200 C LYS A 14 47.285 6.643 0.282 1.00 0.00 C ATOM 201 O LYS A 14 48.109 5.784 0.527 1.00 0.00 O ATOM 202 CB LYS A 14 47.386 8.858 -0.718 1.00 0.00 C ATOM 203 CG LYS A 14 45.885 9.058 -1.096 1.00 0.00 C ATOM 204 CD LYS A 14 45.645 10.449 -1.716 1.00 0.00 C ATOM 205 CE LYS A 14 46.246 10.501 -3.121 1.00 0.00 C ATOM 206 NZ LYS A 14 46.076 11.870 -3.685 1.00 0.00 N ATOM 0 H LYS A 14 49.621 8.089 0.238 1.00 0.00 H new ATOM 0 HA LYS A 14 46.910 8.440 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.871 9.831 -0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.888 8.311 -1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.579 8.285 -1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.265 8.942 -0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.576 10.658 -1.760 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.095 11.219 -1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.304 10.240 -3.085 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.758 9.768 -3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.485 11.905 -4.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.063 12.102 -3.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 46.561 12.559 -3.076 1.00 0.00 H new ATOM 220 N HIS A 15 46.110 6.397 -0.317 1.00 0.00 N ATOM 221 CA HIS A 15 45.688 5.056 -0.739 1.00 0.00 C ATOM 222 C HIS A 15 46.194 3.986 0.210 1.00 0.00 C ATOM 223 O HIS A 15 46.274 2.816 -0.155 1.00 0.00 O ATOM 224 CB HIS A 15 46.219 4.779 -2.149 1.00 0.00 C ATOM 225 CG HIS A 15 45.677 3.470 -2.657 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.382 2.282 -2.537 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.506 3.147 -3.295 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.634 1.310 -3.091 1.00 0.00 C ATOM 229 NE2 HIS A 15 44.480 1.783 -3.568 1.00 0.00 N ATOM 0 H HIS A 15 45.426 7.125 -0.522 1.00 0.00 H new ATOM 0 HA HIS A 15 44.598 5.025 -0.731 1.00 0.00 H new ATOM 0 HB2 HIS A 15 45.929 5.587 -2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.309 4.750 -2.137 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.723 3.846 -3.547 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.931 0.273 -3.143 1.00 0.00 H new ATOM 0 HE2 HIS A 15 43.739 1.258 -4.032 1.00 0.00 H new ATOM 237 N ILE A 16 46.527 4.404 1.422 1.00 0.00 N ATOM 238 CA ILE A 16 47.027 3.512 2.429 1.00 0.00 C ATOM 239 C ILE A 16 47.502 4.304 3.593 1.00 0.00 C ATOM 240 O ILE A 16 47.134 4.068 4.743 1.00 0.00 O ATOM 241 CB ILE A 16 48.147 2.543 1.902 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.863 1.873 3.105 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.189 3.314 1.038 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.588 0.583 2.677 1.00 0.00 C ATOM 0 H ILE A 16 46.454 5.375 1.725 1.00 0.00 H new ATOM 0 HA ILE A 16 46.205 2.865 2.734 1.00 0.00 H new ATOM 0 HB ILE A 16 47.679 1.781 1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.581 2.570 3.538 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.134 1.642 3.882 1.00 0.00 H new ATOM 0 HG21 ILE A 16 49.953 2.621 0.685 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.688 3.768 0.183 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.656 4.093 1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.079 0.138 3.542 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.865 -0.122 2.268 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.334 0.819 1.918 1.00 0.00 H new ATOM 256 N GLY A 17 48.236 5.289 3.260 1.00 0.00 N ATOM 257 CA GLY A 17 48.699 6.217 4.240 1.00 0.00 C ATOM 258 C GLY A 17 47.508 7.053 4.613 1.00 0.00 C ATOM 259 O GLY A 17 47.502 7.750 5.628 1.00 0.00 O ATOM 0 H GLY A 17 48.539 5.486 2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.099 5.698 5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.502 6.837 3.842 1.00 0.00 H new ATOM 263 N HIS A 18 46.449 6.930 3.782 1.00 0.00 N ATOM 264 CA HIS A 18 45.199 7.637 4.049 1.00 0.00 C ATOM 265 C HIS A 18 44.342 6.740 4.939 1.00 0.00 C ATOM 266 O HIS A 18 43.582 7.219 5.780 1.00 0.00 O ATOM 267 CB HIS A 18 44.463 7.958 2.718 1.00 0.00 C ATOM 268 CG HIS A 18 44.642 9.412 2.346 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.738 10.152 2.762 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.867 10.272 1.607 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.594 11.398 2.275 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.471 11.526 1.564 1.00 0.00 N ATOM 0 H HIS A 18 46.443 6.356 2.939 1.00 0.00 H new ATOM 0 HA HIS A 18 45.395 8.585 4.549 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.849 7.323 1.921 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.402 7.731 2.820 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.512 9.814 3.333 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.932 10.015 1.132 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.301 12.198 2.439 1.00 0.00 H new ATOM 280 N ALA A 19 44.490 5.431 4.746 1.00 0.00 N ATOM 281 CA ALA A 19 43.738 4.464 5.543 1.00 0.00 C ATOM 282 C ALA A 19 44.260 3.049 5.312 1.00 0.00 C ATOM 283 O ALA A 19 44.813 2.420 6.213 1.00 0.00 O ATOM 284 CB ALA A 19 42.257 4.539 5.186 1.00 0.00 C ATOM 0 H ALA A 19 45.116 5.019 4.054 1.00 0.00 H new ATOM 0 HA ALA A 19 43.867 4.709 6.597 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.702 3.816 5.783 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.884 5.542 5.391 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.126 4.313 4.128 1.00 0.00 H new ATOM 290 N ALA A 20 44.064 2.564 4.098 1.00 0.00 N ATOM 291 CA ALA A 20 44.495 1.228 3.722 1.00 0.00 C ATOM 292 C ALA A 20 44.287 1.059 2.227 1.00 0.00 C ATOM 293 O ALA A 20 44.896 0.198 1.589 1.00 0.00 O ATOM 294 CB ALA A 20 43.690 0.184 4.483 1.00 0.00 C ATOM 0 H ALA A 20 43.604 3.081 3.349 1.00 0.00 H new ATOM 0 HA ALA A 20 45.548 1.094 3.969 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.021 -0.813 4.193 1.00 0.00 H new ATOM 0 HB2 ALA A 20 43.839 0.319 5.554 1.00 0.00 H new ATOM 0 HB3 ALA A 20 42.632 0.297 4.247 1.00 0.00 H new ATOM 300 N VAL A 21 43.408 1.900 1.678 1.00 0.00 N ATOM 301 CA VAL A 21 43.092 1.869 0.253 1.00 0.00 C ATOM 302 C VAL A 21 42.659 3.255 -0.232 1.00 0.00 C ATOM 303 O VAL A 21 42.665 3.515 -1.430 1.00 0.00 O ATOM 304 CB VAL A 21 41.945 0.872 -0.039 1.00 0.00 C ATOM 305 CG1 VAL A 21 41.657 0.846 -1.547 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.351 -0.531 0.436 1.00 0.00 C ATOM 0 H VAL A 21 42.902 2.613 2.203 1.00 0.00 H new ATOM 0 HA VAL A 21 43.994 1.554 -0.272 1.00 0.00 H new ATOM 0 HB VAL A 21 41.047 1.186 0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 21 40.849 0.143 -1.751 1.00 0.00 H new ATOM 0 HG12 VAL A 21 41.364 1.842 -1.879 1.00 0.00 H new ATOM 0 HG13 VAL A 21 42.553 0.534 -2.083 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.543 -1.233 0.230 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.250 -0.848 -0.092 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.548 -0.509 1.508 1.00 0.00 H new ATOM 316 N ASN A 22 42.290 4.135 0.712 1.00 0.00 N ATOM 317 CA ASN A 22 41.845 5.501 0.383 1.00 0.00 C ATOM 318 C ASN A 22 41.139 6.127 1.589 1.00 0.00 C ATOM 319 O ASN A 22 41.276 7.320 1.853 1.00 0.00 O ATOM 320 CB ASN A 22 40.875 5.475 -0.822 1.00 0.00 C ATOM 321 CG ASN A 22 40.048 6.769 -0.896 1.00 0.00 C ATOM 322 OD1 ASN A 22 38.837 6.735 -0.806 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.659 7.910 -1.058 1.00 0.00 N ATOM 0 H ASN A 22 42.291 3.926 1.710 1.00 0.00 H new ATOM 0 HA ASN A 22 42.721 6.097 0.125 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.441 5.348 -1.745 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.207 4.618 -0.737 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.120 8.774 -1.109 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.676 7.938 -1.133 1.00 0.00 H new ATOM 330 N HIS A 23 40.365 5.313 2.294 1.00 0.00 N ATOM 331 CA HIS A 23 39.616 5.794 3.451 1.00 0.00 C ATOM 332 C HIS A 23 38.985 4.623 4.199 1.00 0.00 C ATOM 333 O HIS A 23 37.956 4.775 4.858 1.00 0.00 O ATOM 334 CB HIS A 23 38.518 6.759 2.997 1.00 0.00 C ATOM 335 CG HIS A 23 37.896 7.417 4.198 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.658 7.944 5.229 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.588 7.641 4.547 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.811 8.455 6.141 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.536 8.297 5.774 1.00 0.00 N ATOM 0 H HIS A 23 40.238 4.322 2.088 1.00 0.00 H new ATOM 0 HA HIS A 23 40.304 6.313 4.118 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.936 7.514 2.332 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.758 6.221 2.430 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.729 7.352 3.959 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.123 8.934 7.057 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.703 8.593 6.283 1.00 0.00 H new ATOM 347 N TYR A 24 39.606 3.454 4.085 1.00 0.00 N ATOM 348 CA TYR A 24 39.098 2.253 4.743 1.00 0.00 C ATOM 349 C TYR A 24 38.753 2.535 6.205 1.00 0.00 C ATOM 350 O TYR A 24 38.005 1.783 6.828 1.00 0.00 O ATOM 351 CB TYR A 24 40.146 1.140 4.666 1.00 0.00 C ATOM 352 CG TYR A 24 39.522 -0.183 5.051 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.536 -0.605 6.398 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.927 -0.996 4.064 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.956 -1.842 6.757 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.346 -2.231 4.421 1.00 0.00 C ATOM 357 CZ TYR A 24 38.359 -2.655 5.768 1.00 0.00 C ATOM 358 OH TYR A 24 37.942 -3.930 6.089 1.00 0.00 O ATOM 0 H TYR A 24 40.460 3.311 3.545 1.00 0.00 H new ATOM 0 HA TYR A 24 38.189 1.938 4.230 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.552 1.080 3.656 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.979 1.366 5.332 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.990 0.018 7.154 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.916 -0.673 3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 24 38.969 -2.166 7.787 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.891 -2.852 3.664 1.00 0.00 H new ATOM 0 HH TYR A 24 37.552 -4.356 5.297 1.00 0.00 H new ATOM 368 N LEU A 25 39.301 3.618 6.744 1.00 0.00 N ATOM 369 CA LEU A 25 39.037 3.981 8.133 1.00 0.00 C ATOM 370 C LEU A 25 37.561 4.327 8.319 1.00 0.00 C ATOM 371 O LEU A 25 37.178 5.496 8.275 1.00 0.00 O ATOM 372 CB LEU A 25 39.906 5.182 8.534 1.00 0.00 C ATOM 373 CG LEU A 25 39.863 5.400 10.069 1.00 0.00 C ATOM 374 CD1 LEU A 25 40.854 4.463 10.781 1.00 0.00 C ATOM 375 CD2 LEU A 25 40.239 6.852 10.392 1.00 0.00 C ATOM 0 H LEU A 25 39.924 4.255 6.248 1.00 0.00 H new ATOM 0 HA LEU A 25 39.283 3.131 8.769 1.00 0.00 H new ATOM 0 HB2 LEU A 25 40.935 5.016 8.214 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.554 6.079 8.024 1.00 0.00 H new ATOM 0 HG LEU A 25 38.853 5.183 10.417 1.00 0.00 H new ATOM 0 HD11 LEU A 25 40.807 4.633 11.857 1.00 0.00 H new ATOM 0 HD12 LEU A 25 40.594 3.427 10.566 1.00 0.00 H new ATOM 0 HD13 LEU A 25 41.865 4.664 10.426 1.00 0.00 H new ATOM 0 HD21 LEU A 25 40.209 7.004 11.471 1.00 0.00 H new ATOM 0 HD22 LEU A 25 41.244 7.058 10.025 1.00 0.00 H new ATOM 0 HD23 LEU A 25 39.532 7.527 9.910 1.00 0.00 H new