USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 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 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.281 K(o=-0.28,f=-4.3!) USER MOD Single : A 20 LYS NZ :NH3+ 138:sc= -3.39! (180deg=-8.63!) USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -10.450 4.158 4.375 1.00 0.00 N ATOM 112 CA ASP A 9 -10.252 4.313 5.856 1.00 0.00 C ATOM 113 C ASP A 9 -9.550 3.006 6.375 1.00 0.00 C ATOM 114 O ASP A 9 -8.337 2.905 6.459 1.00 0.00 O ATOM 115 CB ASP A 9 -11.724 4.603 6.180 1.00 0.00 C ATOM 116 CG ASP A 9 -12.199 4.584 7.592 1.00 0.00 C ATOM 117 OD1 ASP A 9 -12.035 3.530 8.160 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.710 5.618 7.958 1.00 0.00 O ATOM 0 HA ASP A 9 -9.603 5.065 6.304 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.956 5.588 5.774 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.325 3.881 5.627 1.00 0.00 H new ATOM 123 N VAL A 10 -10.358 2.041 6.710 1.00 0.00 N ATOM 124 CA VAL A 10 -9.878 0.706 7.208 1.00 0.00 C ATOM 125 C VAL A 10 -8.651 0.270 6.378 1.00 0.00 C ATOM 126 O VAL A 10 -7.604 -0.046 6.912 1.00 0.00 O ATOM 127 CB VAL A 10 -11.065 -0.294 7.074 1.00 0.00 C ATOM 128 CG1 VAL A 10 -10.592 -1.733 7.348 1.00 0.00 C ATOM 129 CG2 VAL A 10 -12.099 0.021 8.169 1.00 0.00 C ATOM 0 H VAL A 10 -11.374 2.119 6.659 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.565 0.746 8.251 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.475 -0.203 6.068 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.434 -2.418 7.250 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.818 -2.005 6.630 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -10.188 -1.797 8.358 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.937 -0.671 8.088 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.634 -0.084 9.149 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.459 1.042 8.046 1.00 0.00 H new ATOM 139 N SER A 11 -8.807 0.261 5.077 1.00 0.00 N ATOM 140 CA SER A 11 -7.661 -0.142 4.163 1.00 0.00 C ATOM 141 C SER A 11 -6.326 0.443 4.646 1.00 0.00 C ATOM 142 O SER A 11 -5.360 -0.265 4.824 1.00 0.00 O ATOM 143 CB SER A 11 -7.913 0.342 2.731 1.00 0.00 C ATOM 144 OG SER A 11 -8.918 -0.561 2.285 1.00 0.00 O ATOM 0 H SER A 11 -9.671 0.513 4.597 1.00 0.00 H new ATOM 0 HA SER A 11 -7.606 -1.230 4.184 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.254 1.377 2.704 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.014 0.287 2.118 1.00 0.00 H new ATOM 0 HG SER A 11 -9.166 -0.344 1.362 1.00 0.00 H new ATOM 150 N SER A 12 -6.288 1.734 4.841 1.00 0.00 N ATOM 151 CA SER A 12 -5.033 2.434 5.331 1.00 0.00 C ATOM 152 C SER A 12 -4.347 1.632 6.460 1.00 0.00 C ATOM 153 O SER A 12 -3.156 1.392 6.470 1.00 0.00 O ATOM 154 CB SER A 12 -5.416 3.828 5.849 1.00 0.00 C ATOM 155 OG SER A 12 -5.925 4.471 4.684 1.00 0.00 O ATOM 0 H SER A 12 -7.081 2.356 4.682 1.00 0.00 H new ATOM 0 HA SER A 12 -4.330 2.514 4.502 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.164 3.774 6.640 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.556 4.357 6.259 1.00 0.00 H new ATOM 0 HG SER A 12 -6.204 5.383 4.909 1.00 0.00 H new ATOM 161 N TYR A 13 -5.151 1.231 7.408 1.00 0.00 N ATOM 162 CA TYR A 13 -4.645 0.432 8.583 1.00 0.00 C ATOM 163 C TYR A 13 -3.855 -0.799 8.039 1.00 0.00 C ATOM 164 O TYR A 13 -2.719 -1.055 8.393 1.00 0.00 O ATOM 165 CB TYR A 13 -5.905 0.043 9.406 1.00 0.00 C ATOM 166 CG TYR A 13 -5.604 -0.626 10.759 1.00 0.00 C ATOM 167 CD1 TYR A 13 -4.327 -0.893 11.221 1.00 0.00 C ATOM 168 CD2 TYR A 13 -6.676 -0.978 11.552 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.140 -1.497 12.452 1.00 0.00 C ATOM 170 CE2 TYR A 13 -6.478 -1.581 12.779 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.216 -1.840 13.230 1.00 0.00 C ATOM 172 OH TYR A 13 -5.041 -2.442 14.452 1.00 0.00 O ATOM 0 H TYR A 13 -6.153 1.422 7.426 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.957 0.980 9.226 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.499 0.940 9.583 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.518 -0.633 8.810 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.471 -0.628 10.617 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.681 -0.780 11.210 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.139 -1.700 12.803 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.329 -1.850 13.387 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.915 -2.611 14.862 1.00 0.00 H new ATOM 182 N LEU A 14 -4.515 -1.514 7.171 1.00 0.00 N ATOM 183 CA LEU A 14 -3.906 -2.735 6.535 1.00 0.00 C ATOM 184 C LEU A 14 -2.601 -2.309 5.816 1.00 0.00 C ATOM 185 O LEU A 14 -1.544 -2.852 6.062 1.00 0.00 O ATOM 186 CB LEU A 14 -4.943 -3.338 5.533 1.00 0.00 C ATOM 187 CG LEU A 14 -6.107 -4.082 6.231 1.00 0.00 C ATOM 188 CD1 LEU A 14 -6.922 -3.156 7.130 1.00 0.00 C ATOM 189 CD2 LEU A 14 -7.057 -4.577 5.141 1.00 0.00 C ATOM 0 H LEU A 14 -5.466 -1.307 6.865 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.661 -3.495 7.276 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.351 -2.537 4.917 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.431 -4.027 4.862 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.683 -4.884 6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.728 -3.721 7.599 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.276 -2.737 7.901 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.345 -2.348 6.532 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.892 -5.108 5.599 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.435 -3.726 4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.523 -5.251 4.471 1.00 0.00 H new ATOM 201 N GLU A 15 -2.724 -1.341 4.945 1.00 0.00 N ATOM 202 CA GLU A 15 -1.548 -0.799 4.162 1.00 0.00 C ATOM 203 C GLU A 15 -0.318 -0.762 5.108 1.00 0.00 C ATOM 204 O GLU A 15 0.750 -1.289 4.854 1.00 0.00 O ATOM 205 CB GLU A 15 -1.951 0.609 3.654 1.00 0.00 C ATOM 206 CG GLU A 15 -0.917 1.058 2.554 1.00 0.00 C ATOM 207 CD GLU A 15 -0.954 0.227 1.264 1.00 0.00 C ATOM 208 OE1 GLU A 15 -1.872 -0.559 1.104 1.00 0.00 O ATOM 209 OE2 GLU A 15 -0.029 0.457 0.508 1.00 0.00 O ATOM 0 H GLU A 15 -3.611 -0.885 4.731 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.285 -1.416 3.303 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.959 0.588 3.240 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.960 1.321 4.479 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.104 2.102 2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.087 1.006 2.975 1.00 0.00 H new ATOM 216 N GLY A 16 -0.515 -0.113 6.229 1.00 0.00 N ATOM 217 CA GLY A 16 0.569 0.010 7.285 1.00 0.00 C ATOM 218 C GLY A 16 1.239 -1.355 7.560 1.00 0.00 C ATOM 219 O GLY A 16 2.452 -1.485 7.546 1.00 0.00 O ATOM 0 H GLY A 16 -1.392 0.348 6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.321 0.727 6.956 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.139 0.399 8.208 1.00 0.00 H new ATOM 223 N GLN A 17 0.401 -2.331 7.807 1.00 0.00 N ATOM 224 CA GLN A 17 0.855 -3.746 8.097 1.00 0.00 C ATOM 225 C GLN A 17 1.883 -4.260 7.061 1.00 0.00 C ATOM 226 O GLN A 17 2.677 -5.145 7.327 1.00 0.00 O ATOM 227 CB GLN A 17 -0.436 -4.659 8.156 1.00 0.00 C ATOM 228 CG GLN A 17 -0.656 -5.532 6.855 1.00 0.00 C ATOM 229 CD GLN A 17 -1.961 -6.315 6.938 1.00 0.00 C ATOM 230 OE1 GLN A 17 -3.042 -5.795 7.048 1.00 0.00 O ATOM 231 NE2 GLN A 17 -1.959 -7.598 6.892 1.00 0.00 N ATOM 0 H GLN A 17 -0.612 -2.211 7.822 1.00 0.00 H new ATOM 0 HA GLN A 17 1.379 -3.775 9.053 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.363 -5.321 9.019 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.311 -4.027 8.311 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.670 -4.886 5.977 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.179 -6.222 6.730 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.078 -8.104 6.799 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.838 -8.112 6.948 1.00 0.00 H new ATOM 240 N ALA A 18 1.817 -3.687 5.896 1.00 0.00 N ATOM 241 CA ALA A 18 2.720 -4.024 4.767 1.00 0.00 C ATOM 242 C ALA A 18 3.887 -2.983 4.776 1.00 0.00 C ATOM 243 O ALA A 18 5.053 -3.306 4.880 1.00 0.00 O ATOM 244 CB ALA A 18 1.852 -3.966 3.486 1.00 0.00 C ATOM 0 H ALA A 18 1.137 -2.961 5.671 1.00 0.00 H new ATOM 0 HA ALA A 18 3.170 -5.015 4.832 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.467 -4.207 2.619 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.038 -4.687 3.565 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.439 -2.964 3.371 1.00 0.00 H new ATOM 250 N ALA A 19 3.529 -1.738 4.687 1.00 0.00 N ATOM 251 CA ALA A 19 4.508 -0.593 4.678 1.00 0.00 C ATOM 252 C ALA A 19 5.881 -0.846 5.394 1.00 0.00 C ATOM 253 O ALA A 19 6.937 -0.751 4.793 1.00 0.00 O ATOM 254 CB ALA A 19 3.737 0.598 5.300 1.00 0.00 C ATOM 0 H ALA A 19 2.555 -1.443 4.616 1.00 0.00 H new ATOM 0 HA ALA A 19 4.831 -0.412 3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.384 1.475 5.329 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.857 0.817 4.696 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.427 0.342 6.313 1.00 0.00 H new ATOM 260 N LYS A 20 5.786 -1.161 6.661 1.00 0.00 N ATOM 261 CA LYS A 20 6.974 -1.447 7.560 1.00 0.00 C ATOM 262 C LYS A 20 8.234 -2.105 6.921 1.00 0.00 C ATOM 263 O LYS A 20 9.353 -1.893 7.366 1.00 0.00 O ATOM 264 CB LYS A 20 6.435 -2.320 8.768 1.00 0.00 C ATOM 265 CG LYS A 20 6.589 -3.872 8.627 1.00 0.00 C ATOM 266 CD LYS A 20 5.786 -4.404 7.413 1.00 0.00 C ATOM 267 CE LYS A 20 5.492 -5.883 7.525 1.00 0.00 C ATOM 268 NZ LYS A 20 4.751 -6.214 6.293 1.00 0.00 N ATOM 0 H LYS A 20 4.890 -1.238 7.143 1.00 0.00 H new ATOM 0 HA LYS A 20 7.364 -0.474 7.858 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.953 -2.006 9.674 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.378 -2.093 8.909 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.642 -4.127 8.510 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.242 -4.359 9.538 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.848 -3.854 7.331 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.347 -4.215 6.498 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.411 -6.464 7.602 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.900 -6.103 8.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.092 -7.121 5.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.736 -6.288 6.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.902 -5.466 5.586 1.00 0.00 H new ATOM 282 N GLU A 21 8.009 -2.879 5.897 1.00 0.00 N ATOM 283 CA GLU A 21 9.100 -3.598 5.162 1.00 0.00 C ATOM 284 C GLU A 21 9.446 -2.898 3.834 1.00 0.00 C ATOM 285 O GLU A 21 10.602 -2.750 3.499 1.00 0.00 O ATOM 286 CB GLU A 21 8.597 -5.041 4.961 1.00 0.00 C ATOM 287 CG GLU A 21 7.444 -5.120 3.884 1.00 0.00 C ATOM 288 CD GLU A 21 6.429 -6.197 4.182 1.00 0.00 C ATOM 289 OE1 GLU A 21 6.768 -7.210 4.757 1.00 0.00 O ATOM 290 OE2 GLU A 21 5.290 -5.964 3.834 1.00 0.00 O ATOM 0 H GLU A 21 7.077 -3.052 5.521 1.00 0.00 H new ATOM 0 HA GLU A 21 10.032 -3.595 5.726 1.00 0.00 H new ATOM 0 HB2 GLU A 21 9.428 -5.675 4.650 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.234 -5.434 5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.938 -4.156 3.831 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.883 -5.304 2.903 1.00 0.00 H new