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 Set 1.1: A 13 TYR OH : rot 180:sc= 0.459 USER MOD Set 1.2: A 17 GLN : amide:sc= 0.495 K(o=2.2,f=-11!) USER MOD Set 1.3: A 20 LYS NZ :NH3+ -127:sc= 1.22! (180deg=0.291!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0352 USER MOD Single : A 12 SER OG : rot -75:sc= 0.414 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -11.926 2.589 5.404 1.00 0.00 N ATOM 112 CA ASP A 9 -10.733 3.261 4.799 1.00 0.00 C ATOM 113 C ASP A 9 -9.473 2.376 5.038 1.00 0.00 C ATOM 114 O ASP A 9 -8.727 1.997 4.154 1.00 0.00 O ATOM 115 CB ASP A 9 -10.715 4.666 5.511 1.00 0.00 C ATOM 116 CG ASP A 9 -12.124 5.146 5.821 1.00 0.00 C ATOM 117 OD1 ASP A 9 -12.571 4.719 6.869 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.683 5.857 5.031 1.00 0.00 O ATOM 0 HA ASP A 9 -10.758 3.395 3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.139 4.601 6.434 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.213 5.393 4.873 1.00 0.00 H new ATOM 123 N VAL A 10 -9.311 2.100 6.306 1.00 0.00 N ATOM 124 CA VAL A 10 -8.195 1.253 6.875 1.00 0.00 C ATOM 125 C VAL A 10 -7.592 0.290 5.828 1.00 0.00 C ATOM 126 O VAL A 10 -6.396 0.239 5.627 1.00 0.00 O ATOM 127 CB VAL A 10 -8.803 0.499 8.094 1.00 0.00 C ATOM 128 CG1 VAL A 10 -7.815 -0.539 8.647 1.00 0.00 C ATOM 129 CG2 VAL A 10 -9.048 1.502 9.235 1.00 0.00 C ATOM 0 H VAL A 10 -9.947 2.448 7.023 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.355 1.876 7.183 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.721 0.016 7.760 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -8.264 -1.052 9.498 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.577 -1.265 7.870 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.901 -0.038 8.966 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.474 0.981 10.092 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.103 1.963 9.523 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.741 2.274 8.899 1.00 0.00 H new ATOM 139 N SER A 11 -8.466 -0.445 5.199 1.00 0.00 N ATOM 140 CA SER A 11 -8.105 -1.451 4.124 1.00 0.00 C ATOM 141 C SER A 11 -6.834 -1.084 3.349 1.00 0.00 C ATOM 142 O SER A 11 -5.932 -1.877 3.171 1.00 0.00 O ATOM 143 CB SER A 11 -9.293 -1.550 3.174 1.00 0.00 C ATOM 144 OG SER A 11 -10.336 -1.944 4.062 1.00 0.00 O ATOM 0 H SER A 11 -9.467 -0.396 5.387 1.00 0.00 H new ATOM 0 HA SER A 11 -7.890 -2.407 4.602 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.508 -0.600 2.685 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.127 -2.284 2.385 1.00 0.00 H new ATOM 0 HG SER A 11 -11.173 -2.042 3.561 1.00 0.00 H new ATOM 150 N SER A 12 -6.806 0.146 2.921 1.00 0.00 N ATOM 151 CA SER A 12 -5.623 0.650 2.145 1.00 0.00 C ATOM 152 C SER A 12 -4.509 0.968 3.120 1.00 0.00 C ATOM 153 O SER A 12 -3.386 0.575 2.924 1.00 0.00 O ATOM 154 CB SER A 12 -5.992 1.916 1.363 1.00 0.00 C ATOM 155 OG SER A 12 -6.766 1.371 0.302 1.00 0.00 O ATOM 0 H SER A 12 -7.548 0.830 3.071 1.00 0.00 H new ATOM 0 HA SER A 12 -5.304 -0.114 1.436 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.562 2.621 1.968 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.112 2.446 1.000 1.00 0.00 H new ATOM 0 HG SER A 12 -6.173 0.936 -0.345 1.00 0.00 H new ATOM 161 N TYR A 13 -4.817 1.669 4.183 1.00 0.00 N ATOM 162 CA TYR A 13 -3.762 2.020 5.209 1.00 0.00 C ATOM 163 C TYR A 13 -2.764 0.831 5.420 1.00 0.00 C ATOM 164 O TYR A 13 -1.591 1.017 5.704 1.00 0.00 O ATOM 165 CB TYR A 13 -4.458 2.385 6.545 1.00 0.00 C ATOM 166 CG TYR A 13 -3.354 3.027 7.382 1.00 0.00 C ATOM 167 CD1 TYR A 13 -2.974 4.325 7.116 1.00 0.00 C ATOM 168 CD2 TYR A 13 -2.703 2.324 8.371 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.952 4.911 7.827 1.00 0.00 C ATOM 170 CE2 TYR A 13 -1.679 2.919 9.081 1.00 0.00 C ATOM 171 CZ TYR A 13 -1.308 4.208 8.801 1.00 0.00 C ATOM 172 OH TYR A 13 -0.263 4.790 9.470 1.00 0.00 O ATOM 0 H TYR A 13 -5.752 2.018 4.393 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.187 2.873 4.849 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.288 3.073 6.386 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.866 1.501 7.035 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.482 4.885 6.345 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.993 1.307 8.591 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.660 5.929 7.613 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.170 2.368 9.858 1.00 0.00 H new ATOM 0 HH TYR A 13 0.091 4.162 10.134 1.00 0.00 H new ATOM 182 N LEU A 14 -3.330 -0.340 5.282 1.00 0.00 N ATOM 183 CA LEU A 14 -2.597 -1.643 5.412 1.00 0.00 C ATOM 184 C LEU A 14 -1.755 -1.882 4.120 1.00 0.00 C ATOM 185 O LEU A 14 -0.579 -2.184 4.225 1.00 0.00 O ATOM 186 CB LEU A 14 -3.641 -2.753 5.640 1.00 0.00 C ATOM 187 CG LEU A 14 -4.060 -2.853 7.131 1.00 0.00 C ATOM 188 CD1 LEU A 14 -2.868 -3.178 8.045 1.00 0.00 C ATOM 189 CD2 LEU A 14 -4.682 -1.557 7.627 1.00 0.00 C ATOM 0 H LEU A 14 -4.322 -0.453 5.074 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.907 -1.637 6.256 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.521 -2.556 5.028 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.233 -3.709 5.312 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.790 -3.661 7.177 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.208 -3.238 9.079 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.433 -4.133 7.750 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.116 -2.394 7.955 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.963 -1.666 8.675 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.961 -0.746 7.527 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.569 -1.329 7.036 1.00 0.00 H new ATOM 201 N GLU A 15 -2.312 -1.764 2.936 1.00 0.00 N ATOM 202 CA GLU A 15 -1.456 -1.985 1.698 1.00 0.00 C ATOM 203 C GLU A 15 -0.301 -0.946 1.874 1.00 0.00 C ATOM 204 O GLU A 15 0.882 -1.214 1.738 1.00 0.00 O ATOM 205 CB GLU A 15 -2.366 -1.740 0.413 1.00 0.00 C ATOM 206 CG GLU A 15 -2.072 -0.404 -0.402 1.00 0.00 C ATOM 207 CD GLU A 15 -3.020 0.739 -0.080 1.00 0.00 C ATOM 208 OE1 GLU A 15 -4.157 0.595 -0.489 1.00 0.00 O ATOM 209 OE2 GLU A 15 -2.572 1.683 0.543 1.00 0.00 O ATOM 0 H GLU A 15 -3.290 -1.532 2.763 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.045 -2.987 1.573 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.245 -2.588 -0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.410 -1.729 0.727 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.050 -0.083 -0.197 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.130 -0.621 -1.469 1.00 0.00 H new ATOM 216 N GLY A 16 -0.708 0.250 2.201 1.00 0.00 N ATOM 217 CA GLY A 16 0.234 1.396 2.443 1.00 0.00 C ATOM 218 C GLY A 16 1.221 0.967 3.544 1.00 0.00 C ATOM 219 O GLY A 16 2.385 1.303 3.523 1.00 0.00 O ATOM 0 H GLY A 16 -1.692 0.495 2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.769 1.651 1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.317 2.286 2.749 1.00 0.00 H new ATOM 223 N GLN A 17 0.735 0.235 4.513 1.00 0.00 N ATOM 224 CA GLN A 17 1.604 -0.264 5.651 1.00 0.00 C ATOM 225 C GLN A 17 2.773 -1.053 5.005 1.00 0.00 C ATOM 226 O GLN A 17 3.935 -0.800 5.265 1.00 0.00 O ATOM 227 CB GLN A 17 0.745 -1.184 6.575 1.00 0.00 C ATOM 228 CG GLN A 17 1.472 -1.484 7.928 1.00 0.00 C ATOM 229 CD GLN A 17 1.391 -0.308 8.890 1.00 0.00 C ATOM 230 OE1 GLN A 17 1.755 0.810 8.609 1.00 0.00 O ATOM 231 NE2 GLN A 17 0.916 -0.462 10.071 1.00 0.00 N ATOM 0 H GLN A 17 -0.243 -0.049 4.575 1.00 0.00 H new ATOM 0 HA GLN A 17 1.996 0.550 6.260 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.214 -0.706 6.775 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.533 -2.121 6.060 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.026 -2.364 8.392 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.518 -1.722 7.733 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.590 -1.380 10.374 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.864 0.333 10.707 1.00 0.00 H new ATOM 240 N ALA A 18 2.410 -1.997 4.178 1.00 0.00 N ATOM 241 CA ALA A 18 3.428 -2.837 3.465 1.00 0.00 C ATOM 242 C ALA A 18 4.409 -1.867 2.741 1.00 0.00 C ATOM 243 O ALA A 18 5.616 -1.955 2.873 1.00 0.00 O ATOM 244 CB ALA A 18 2.646 -3.753 2.490 1.00 0.00 C ATOM 0 H ALA A 18 1.440 -2.228 3.961 1.00 0.00 H new ATOM 0 HA ALA A 18 4.020 -3.469 4.127 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.346 -4.386 1.945 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.954 -4.378 3.054 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.087 -3.139 1.784 1.00 0.00 H new ATOM 250 N ALA A 19 3.854 -0.961 1.977 1.00 0.00 N ATOM 251 CA ALA A 19 4.708 0.037 1.242 1.00 0.00 C ATOM 252 C ALA A 19 5.740 0.641 2.251 1.00 0.00 C ATOM 253 O ALA A 19 6.933 0.584 2.033 1.00 0.00 O ATOM 254 CB ALA A 19 3.739 1.097 0.646 1.00 0.00 C ATOM 0 H ALA A 19 2.850 -0.864 1.827 1.00 0.00 H new ATOM 0 HA ALA A 19 5.284 -0.402 0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.311 1.847 0.100 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.040 0.609 -0.033 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.186 1.578 1.452 1.00 0.00 H new ATOM 260 N LYS A 20 5.253 1.202 3.330 1.00 0.00 N ATOM 261 CA LYS A 20 6.150 1.811 4.386 1.00 0.00 C ATOM 262 C LYS A 20 7.314 0.838 4.729 1.00 0.00 C ATOM 263 O LYS A 20 8.480 1.172 4.637 1.00 0.00 O ATOM 264 CB LYS A 20 5.320 2.089 5.670 1.00 0.00 C ATOM 265 CG LYS A 20 4.172 3.093 5.426 1.00 0.00 C ATOM 266 CD LYS A 20 3.258 3.023 6.686 1.00 0.00 C ATOM 267 CE LYS A 20 1.882 3.609 6.413 1.00 0.00 C ATOM 268 NZ LYS A 20 1.019 3.127 7.528 1.00 0.00 N ATOM 0 H LYS A 20 4.256 1.269 3.535 1.00 0.00 H new ATOM 0 HA LYS A 20 6.565 2.743 4.003 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.906 1.152 6.041 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.978 2.477 6.448 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.561 4.101 5.283 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.614 2.835 4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.156 1.986 7.005 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.728 3.564 7.507 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.917 4.698 6.386 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.498 3.278 5.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.171 2.669 7.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.548 2.442 8.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.735 3.933 8.120 1.00 0.00 H new ATOM 282 N GLU A 21 6.953 -0.354 5.117 1.00 0.00 N ATOM 283 CA GLU A 21 7.999 -1.377 5.469 1.00 0.00 C ATOM 284 C GLU A 21 8.978 -1.642 4.294 1.00 0.00 C ATOM 285 O GLU A 21 10.165 -1.836 4.477 1.00 0.00 O ATOM 286 CB GLU A 21 7.267 -2.678 5.901 1.00 0.00 C ATOM 287 CG GLU A 21 8.323 -3.853 6.124 1.00 0.00 C ATOM 288 CD GLU A 21 9.365 -3.644 7.216 1.00 0.00 C ATOM 289 OE1 GLU A 21 9.844 -2.548 7.432 1.00 0.00 O ATOM 290 OE2 GLU A 21 9.714 -4.629 7.837 1.00 0.00 O ATOM 0 H GLU A 21 5.987 -0.670 5.208 1.00 0.00 H new ATOM 0 HA GLU A 21 8.613 -1.001 6.287 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.708 -2.502 6.820 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.544 -2.968 5.139 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.772 -4.766 6.351 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.847 -4.022 5.183 1.00 0.00 H new