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 Set 1.1: A 14 LYS NZ :NH3+ 180:sc= -0.424 (180deg=-0.529) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -1.56 K(o=-3.1,f=-5.1) USER MOD Set 1.3: A 22 ASN : amide:sc= -1.07 K(o=-3.1,f=-4.2!) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.77 F(o=-1.9,f=-0.77) USER MOD Single : A 15 HIS : no HD1:sc= -3.42 K(o=-3.4,f=-4!) USER MOD Single : A 23 HIS : no HD1:sc= -2.65! C(o=-2.6!,f=-2.4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 53.202 13.746 0.729 1.00 0.00 N ATOM 138 CA ARG A 10 51.773 13.985 0.562 1.00 0.00 C ATOM 139 C ARG A 10 51.151 12.869 -0.277 1.00 0.00 C ATOM 140 O ARG A 10 50.057 13.019 -0.822 1.00 0.00 O ATOM 141 CB ARG A 10 51.546 15.353 -0.111 1.00 0.00 C ATOM 142 CG ARG A 10 50.146 15.891 0.223 1.00 0.00 C ATOM 143 CD ARG A 10 49.839 17.102 -0.662 1.00 0.00 C ATOM 144 NE ARG A 10 48.566 17.735 -0.214 1.00 0.00 N ATOM 145 CZ ARG A 10 47.954 18.590 -0.987 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.608 18.245 -2.197 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.689 19.791 -0.550 1.00 0.00 N ATOM 0 HA ARG A 10 51.294 13.992 1.541 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.304 16.061 0.225 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.657 15.257 -1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.399 15.113 0.065 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.095 16.173 1.275 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.655 17.823 -0.607 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.757 16.793 -1.704 1.00 0.00 H new ATOM 0 HE ARG A 10 48.173 17.500 0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.816 17.307 -2.539 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.130 18.914 -2.801 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.960 20.061 0.395 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.211 20.459 -1.154 1.00 0.00 H new ATOM 161 N HIS A 11 51.857 11.745 -0.371 1.00 0.00 N ATOM 162 CA HIS A 11 51.373 10.597 -1.140 1.00 0.00 C ATOM 163 C HIS A 11 51.751 9.311 -0.465 1.00 0.00 C ATOM 164 O HIS A 11 52.794 9.220 0.179 1.00 0.00 O ATOM 165 CB HIS A 11 51.923 10.630 -2.566 1.00 0.00 C ATOM 166 CG HIS A 11 51.350 11.812 -3.298 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.655 13.150 -3.260 1.00 0.00 N flip ATOM 168 CD2 HIS A 11 50.317 11.685 -4.213 1.00 0.00 C flip ATOM 169 CE1 HIS A 11 50.827 13.844 -4.137 1.00 0.00 C flip ATOM 170 NE2 HIS A 11 50.040 12.914 -4.686 1.00 0.00 N flip ATOM 0 H HIS A 11 52.764 11.603 0.074 1.00 0.00 H new ATOM 0 HA HIS A 11 50.286 10.656 -1.189 1.00 0.00 H new ATOM 0 HB2 HIS A 11 53.011 10.694 -2.546 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.667 9.707 -3.087 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.824 10.767 -4.495 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.822 14.906 -4.332 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.318 13.111 -5.379 1.00 0.00 H new ATOM 178 N ALA A 12 50.843 8.341 -0.617 1.00 0.00 N ATOM 179 CA ALA A 12 50.954 7.002 -0.033 1.00 0.00 C ATOM 180 C ALA A 12 50.772 7.068 1.455 1.00 0.00 C ATOM 181 O ALA A 12 50.094 6.238 2.059 1.00 0.00 O ATOM 182 CB ALA A 12 52.248 6.500 -0.240 1.00 0.00 C ATOM 0 H ALA A 12 49.991 8.469 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 12 50.195 6.374 -0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.326 5.504 0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.450 6.445 -1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.975 7.161 0.233 1.00 0.00 H new ATOM 188 N ALA A 13 51.177 8.233 2.004 1.00 0.00 N ATOM 189 CA ALA A 13 50.741 8.509 3.317 1.00 0.00 C ATOM 190 C ALA A 13 49.257 8.557 2.952 1.00 0.00 C ATOM 191 O ALA A 13 48.349 8.729 3.765 1.00 0.00 O ATOM 192 CB ALA A 13 51.256 9.850 3.826 1.00 0.00 C ATOM 0 H ALA A 13 51.769 8.936 1.562 1.00 0.00 H new ATOM 0 HA ALA A 13 51.049 7.829 4.111 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.894 10.018 4.840 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.346 9.845 3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.897 10.648 3.176 1.00 0.00 H new ATOM 198 N LYS A 14 49.112 8.292 1.591 1.00 0.00 N ATOM 199 CA LYS A 14 47.833 8.180 0.902 1.00 0.00 C ATOM 200 C LYS A 14 47.639 6.762 0.382 1.00 0.00 C ATOM 201 O LYS A 14 48.299 5.858 0.832 1.00 0.00 O ATOM 202 CB LYS A 14 47.916 9.076 -0.314 1.00 0.00 C ATOM 203 CG LYS A 14 46.511 9.487 -0.852 1.00 0.00 C ATOM 204 CD LYS A 14 46.433 9.279 -2.373 1.00 0.00 C ATOM 205 CE LYS A 14 45.166 9.942 -2.919 1.00 0.00 C ATOM 206 NZ LYS A 14 43.994 9.526 -2.097 1.00 0.00 N ATOM 0 H LYS A 14 49.911 8.156 0.972 1.00 0.00 H new ATOM 0 HA LYS A 14 47.021 8.444 1.580 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.481 9.973 -0.062 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.467 8.563 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.739 8.896 -0.359 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.315 10.532 -0.612 1.00 0.00 H new ATOM 0 HD2 LYS A 14 47.314 9.704 -2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.427 8.214 -2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.272 11.027 -2.898 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.013 9.657 -3.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.133 9.976 -2.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.890 8.492 -2.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.141 9.819 -1.110 1.00 0.00 H new ATOM 220 N HIS A 15 46.755 6.615 -0.621 1.00 0.00 N ATOM 221 CA HIS A 15 46.481 5.327 -1.275 1.00 0.00 C ATOM 222 C HIS A 15 46.697 4.149 -0.337 1.00 0.00 C ATOM 223 O HIS A 15 46.948 3.036 -0.789 1.00 0.00 O ATOM 224 CB HIS A 15 47.393 5.175 -2.498 1.00 0.00 C ATOM 225 CG HIS A 15 46.905 4.046 -3.368 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.903 4.220 -4.309 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.276 2.728 -3.455 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.706 3.036 -4.916 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.517 2.091 -4.433 1.00 0.00 N ATOM 0 H HIS A 15 46.210 7.389 -1.000 1.00 0.00 H new ATOM 0 HA HIS A 15 45.433 5.324 -1.574 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.408 6.104 -3.068 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.416 4.981 -2.177 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.041 2.256 -2.856 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.980 2.870 -5.699 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.569 1.113 -4.719 1.00 0.00 H new ATOM 237 N ILE A 16 46.606 4.421 0.961 1.00 0.00 N ATOM 238 CA ILE A 16 46.802 3.427 1.987 1.00 0.00 C ATOM 239 C ILE A 16 46.934 4.104 3.305 1.00 0.00 C ATOM 240 O ILE A 16 46.202 3.839 4.258 1.00 0.00 O ATOM 241 CB ILE A 16 48.025 2.480 1.715 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.323 1.651 2.987 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.305 3.274 1.312 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.258 0.466 2.671 1.00 0.00 C ATOM 0 H ILE A 16 46.392 5.350 1.324 1.00 0.00 H new ATOM 0 HA ILE A 16 45.926 2.779 1.985 1.00 0.00 H new ATOM 0 HB ILE A 16 47.760 1.829 0.882 1.00 0.00 H new ATOM 0 HG12 ILE A 16 48.782 2.289 3.742 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.390 1.279 3.409 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.124 2.577 1.134 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.109 3.843 0.404 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.578 3.957 2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.450 -0.099 3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.786 -0.184 1.934 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.200 0.842 2.272 1.00 0.00 H new ATOM 256 N GLY A 17 47.815 5.018 3.305 1.00 0.00 N ATOM 257 CA GLY A 17 48.029 5.834 4.457 1.00 0.00 C ATOM 258 C GLY A 17 46.801 6.688 4.618 1.00 0.00 C ATOM 259 O GLY A 17 46.569 7.288 5.667 1.00 0.00 O ATOM 0 H GLY A 17 48.418 5.234 2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.191 5.219 5.342 1.00 0.00 H new ATOM 0 HA3 GLY A 17 48.917 6.453 4.333 1.00 0.00 H new ATOM 263 N HIS A 18 45.969 6.691 3.554 1.00 0.00 N ATOM 264 CA HIS A 18 44.709 7.429 3.588 1.00 0.00 C ATOM 265 C HIS A 18 43.640 6.481 4.126 1.00 0.00 C ATOM 266 O HIS A 18 42.711 6.898 4.818 1.00 0.00 O ATOM 267 CB HIS A 18 44.329 7.929 2.166 1.00 0.00 C ATOM 268 CG HIS A 18 44.619 9.408 2.011 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.988 10.182 1.050 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.465 10.258 2.682 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.457 11.437 1.168 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.358 11.539 2.146 1.00 0.00 N ATOM 0 H HIS A 18 46.151 6.197 2.680 1.00 0.00 H new ATOM 0 HA HIS A 18 44.799 8.307 4.227 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.887 7.366 1.418 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.271 7.742 1.982 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.113 9.976 3.499 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.142 12.262 0.546 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.861 12.376 2.439 1.00 0.00 H new ATOM 280 N ALA A 19 43.794 5.198 3.805 1.00 0.00 N ATOM 281 CA ALA A 19 42.842 4.193 4.269 1.00 0.00 C ATOM 282 C ALA A 19 43.370 2.790 4.012 1.00 0.00 C ATOM 283 O ALA A 19 43.647 2.033 4.942 1.00 0.00 O ATOM 284 CB ALA A 19 41.509 4.376 3.557 1.00 0.00 C ATOM 0 H ALA A 19 44.557 4.834 3.234 1.00 0.00 H new ATOM 0 HA ALA A 19 42.703 4.321 5.342 1.00 0.00 H new ATOM 0 HB1 ALA A 19 40.803 3.623 3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.116 5.370 3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.653 4.266 2.482 1.00 0.00 H new ATOM 290 N ALA A 20 43.497 2.456 2.740 1.00 0.00 N ATOM 291 CA ALA A 20 43.982 1.149 2.336 1.00 0.00 C ATOM 292 C ALA A 20 44.216 1.154 0.836 1.00 0.00 C ATOM 293 O ALA A 20 44.984 0.349 0.310 1.00 0.00 O ATOM 294 CB ALA A 20 42.964 0.080 2.703 1.00 0.00 C ATOM 0 H ALA A 20 43.269 3.078 1.964 1.00 0.00 H new ATOM 0 HA ALA A 20 44.917 0.928 2.851 1.00 0.00 H new ATOM 0 HB1 ALA A 20 43.336 -0.897 2.396 1.00 0.00 H new ATOM 0 HB2 ALA A 20 42.804 0.085 3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 20 42.022 0.285 2.195 1.00 0.00 H new ATOM 300 N VAL A 21 43.538 2.080 0.151 1.00 0.00 N ATOM 301 CA VAL A 21 43.659 2.205 -1.301 1.00 0.00 C ATOM 302 C VAL A 21 43.429 3.652 -1.747 1.00 0.00 C ATOM 303 O VAL A 21 43.828 4.023 -2.847 1.00 0.00 O ATOM 304 CB VAL A 21 42.622 1.311 -2.021 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.873 1.346 -3.535 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.740 -0.132 -1.516 1.00 0.00 C ATOM 0 H VAL A 21 42.901 2.752 0.580 1.00 0.00 H new ATOM 0 HA VAL A 21 44.669 1.890 -1.565 1.00 0.00 H new ATOM 0 HB VAL A 21 41.620 1.685 -1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.141 0.715 -4.040 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.780 2.370 -3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.877 0.977 -3.746 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.007 -0.757 -2.026 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.743 -0.508 -1.720 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.554 -0.158 -0.442 1.00 0.00 H new ATOM 316 N ASN A 22 42.794 4.460 -0.884 1.00 0.00 N ATOM 317 CA ASN A 22 42.509 5.870 -1.202 1.00 0.00 C ATOM 318 C ASN A 22 41.570 6.471 -0.153 1.00 0.00 C ATOM 319 O ASN A 22 41.710 7.636 0.219 1.00 0.00 O ATOM 320 CB ASN A 22 41.854 5.987 -2.598 1.00 0.00 C ATOM 321 CG ASN A 22 41.221 7.373 -2.790 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.189 7.666 -2.218 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.800 8.239 -3.575 1.00 0.00 N ATOM 0 H ASN A 22 42.469 4.164 0.036 1.00 0.00 H new ATOM 0 HA ASN A 22 43.452 6.417 -1.200 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.602 5.814 -3.371 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.093 5.216 -2.713 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.387 9.162 -3.709 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.666 7.993 -4.055 1.00 0.00 H new ATOM 330 N HIS A 23 40.606 5.679 0.298 1.00 0.00 N ATOM 331 CA HIS A 23 39.638 6.152 1.284 1.00 0.00 C ATOM 332 C HIS A 23 38.776 4.987 1.776 1.00 0.00 C ATOM 333 O HIS A 23 39.286 3.901 2.048 1.00 0.00 O ATOM 334 CB HIS A 23 38.747 7.238 0.655 1.00 0.00 C ATOM 335 CG HIS A 23 38.028 8.003 1.738 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.686 8.506 2.849 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.711 8.358 1.888 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.771 9.132 3.612 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.550 9.072 3.072 1.00 0.00 N ATOM 0 H HIS A 23 40.472 4.713 0.001 1.00 0.00 H new ATOM 0 HA HIS A 23 40.173 6.575 2.134 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.355 7.919 0.059 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.024 6.781 -0.021 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.920 8.120 1.193 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.996 9.623 4.547 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.686 9.465 3.447 1.00 0.00 H new ATOM 347 N TYR A 24 37.470 5.217 1.882 1.00 0.00 N ATOM 348 CA TYR A 24 36.555 4.177 2.336 1.00 0.00 C ATOM 349 C TYR A 24 37.020 3.590 3.665 1.00 0.00 C ATOM 350 O TYR A 24 36.730 2.436 3.980 1.00 0.00 O ATOM 351 CB TYR A 24 36.469 3.065 1.288 1.00 0.00 C ATOM 352 CG TYR A 24 36.027 3.649 -0.033 1.00 0.00 C ATOM 353 CD1 TYR A 24 34.657 3.674 -0.372 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.986 4.172 -0.929 1.00 0.00 C ATOM 355 CE1 TYR A 24 34.245 4.218 -1.608 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.573 4.717 -2.164 1.00 0.00 C ATOM 357 CZ TYR A 24 35.203 4.740 -2.505 1.00 0.00 C ATOM 358 OH TYR A 24 34.816 5.144 -3.766 1.00 0.00 O ATOM 0 H TYR A 24 37.025 6.108 1.661 1.00 0.00 H new ATOM 0 HA TYR A 24 35.571 4.624 2.476 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.439 2.580 1.177 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.765 2.299 1.613 1.00 0.00 H new ATOM 0 HD1 TYR A 24 33.924 3.277 0.314 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.034 4.155 -0.669 1.00 0.00 H new ATOM 0 HE1 TYR A 24 33.197 4.235 -1.868 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.306 5.117 -2.849 1.00 0.00 H new ATOM 0 HH TYR A 24 35.596 5.479 -4.256 1.00 0.00 H new ATOM 368 N LEU A 25 37.743 4.392 4.441 1.00 0.00 N ATOM 369 CA LEU A 25 38.241 3.937 5.734 1.00 0.00 C ATOM 370 C LEU A 25 37.082 3.427 6.592 1.00 0.00 C ATOM 371 O LEU A 25 35.918 3.531 6.205 1.00 0.00 O ATOM 372 CB LEU A 25 38.968 5.097 6.446 1.00 0.00 C ATOM 373 CG LEU A 25 40.023 4.559 7.427 1.00 0.00 C ATOM 374 CD1 LEU A 25 40.658 5.734 8.177 1.00 0.00 C ATOM 375 CD2 LEU A 25 39.368 3.600 8.433 1.00 0.00 C ATOM 0 H LEU A 25 37.995 5.351 4.200 1.00 0.00 H new ATOM 0 HA LEU A 25 38.945 3.119 5.582 1.00 0.00 H new ATOM 0 HB2 LEU A 25 39.446 5.741 5.708 1.00 0.00 H new ATOM 0 HB3 LEU A 25 38.245 5.711 6.983 1.00 0.00 H new ATOM 0 HG LEU A 25 40.789 4.018 6.871 1.00 0.00 H new ATOM 0 HD11 LEU A 25 41.407 5.359 8.874 1.00 0.00 H new ATOM 0 HD12 LEU A 25 41.132 6.408 7.463 1.00 0.00 H new ATOM 0 HD13 LEU A 25 39.887 6.273 8.728 1.00 0.00 H new ATOM 0 HD21 LEU A 25 40.124 3.225 9.123 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.597 4.130 8.992 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.918 2.764 7.898 1.00 0.00 H new