USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=5 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 -15:sc= 0.651 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.107 F(o=-0.7,f=-0.11) USER MOD Single : A 20 LYS NZ :NH3+ -143:sc= 0.865 (180deg=-1.63!) USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -10.199 2.386 5.121 1.00 0.00 N ATOM 112 CA ASP A 9 -9.219 1.695 6.019 1.00 0.00 C ATOM 113 C ASP A 9 -8.524 0.510 5.314 1.00 0.00 C ATOM 114 O ASP A 9 -7.317 0.392 5.334 1.00 0.00 O ATOM 115 CB ASP A 9 -10.014 1.258 7.273 1.00 0.00 C ATOM 116 CG ASP A 9 -9.045 0.625 8.252 1.00 0.00 C ATOM 117 OD1 ASP A 9 -8.171 1.357 8.673 1.00 0.00 O ATOM 118 OD2 ASP A 9 -9.235 -0.545 8.514 1.00 0.00 O ATOM 0 HA ASP A 9 -8.404 2.363 6.298 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.508 2.117 7.728 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.795 0.549 7.000 1.00 0.00 H new ATOM 123 N VAL A 10 -9.336 -0.320 4.712 1.00 0.00 N ATOM 124 CA VAL A 10 -8.868 -1.538 3.956 1.00 0.00 C ATOM 125 C VAL A 10 -7.442 -1.343 3.364 1.00 0.00 C ATOM 126 O VAL A 10 -6.600 -2.224 3.397 1.00 0.00 O ATOM 127 CB VAL A 10 -9.971 -1.800 2.886 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.484 -2.842 1.863 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.175 -2.435 3.607 1.00 0.00 C ATOM 0 H VAL A 10 -10.349 -0.203 4.710 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.752 -2.410 4.600 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.218 -0.863 2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.264 -3.016 1.121 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.587 -2.473 1.366 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.256 -3.776 2.376 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.968 -2.632 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.868 -3.371 4.073 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.542 -1.752 4.373 1.00 0.00 H new ATOM 139 N SER A 11 -7.214 -0.168 2.839 1.00 0.00 N ATOM 140 CA SER A 11 -5.872 0.169 2.243 1.00 0.00 C ATOM 141 C SER A 11 -5.049 0.667 3.445 1.00 0.00 C ATOM 142 O SER A 11 -4.191 -0.052 3.919 1.00 0.00 O ATOM 143 CB SER A 11 -6.000 1.301 1.197 1.00 0.00 C ATOM 144 OG SER A 11 -6.643 0.672 0.089 1.00 0.00 O ATOM 0 H SER A 11 -7.902 0.584 2.794 1.00 0.00 H new ATOM 0 HA SER A 11 -5.423 -0.682 1.731 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.589 2.135 1.580 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.025 1.701 0.919 1.00 0.00 H new ATOM 0 HG SER A 11 -6.768 1.325 -0.631 1.00 0.00 H new ATOM 150 N SER A 12 -5.329 1.859 3.909 1.00 0.00 N ATOM 151 CA SER A 12 -4.632 2.515 5.092 1.00 0.00 C ATOM 152 C SER A 12 -4.071 1.560 6.152 1.00 0.00 C ATOM 153 O SER A 12 -3.017 1.775 6.710 1.00 0.00 O ATOM 154 CB SER A 12 -5.630 3.481 5.717 1.00 0.00 C ATOM 155 OG SER A 12 -5.850 4.426 4.664 1.00 0.00 O ATOM 0 H SER A 12 -6.054 2.448 3.499 1.00 0.00 H new ATOM 0 HA SER A 12 -3.743 3.014 4.706 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.552 2.978 6.010 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.228 3.957 6.612 1.00 0.00 H new ATOM 0 HG SER A 12 -5.151 4.327 3.984 1.00 0.00 H new ATOM 161 N TYR A 13 -4.795 0.520 6.418 1.00 0.00 N ATOM 162 CA TYR A 13 -4.394 -0.518 7.415 1.00 0.00 C ATOM 163 C TYR A 13 -3.098 -1.209 6.883 1.00 0.00 C ATOM 164 O TYR A 13 -2.017 -1.098 7.433 1.00 0.00 O ATOM 165 CB TYR A 13 -5.638 -1.435 7.510 1.00 0.00 C ATOM 166 CG TYR A 13 -5.518 -2.464 8.633 1.00 0.00 C ATOM 167 CD1 TYR A 13 -4.507 -3.403 8.666 1.00 0.00 C ATOM 168 CD2 TYR A 13 -6.453 -2.452 9.644 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.439 -4.316 9.699 1.00 0.00 C ATOM 170 CE2 TYR A 13 -6.378 -3.369 10.675 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.373 -4.301 10.706 1.00 0.00 C ATOM 172 OH TYR A 13 -5.299 -5.208 11.736 1.00 0.00 O ATOM 0 H TYR A 13 -5.691 0.333 5.968 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.139 -0.160 8.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.525 -0.823 7.674 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.779 -1.952 6.561 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.766 -3.423 7.880 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.249 -1.722 9.631 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.645 -5.048 9.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.117 -3.351 11.463 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.038 -5.054 12.361 1.00 0.00 H new ATOM 182 N LEU A 14 -3.225 -1.906 5.786 1.00 0.00 N ATOM 183 CA LEU A 14 -2.041 -2.619 5.169 1.00 0.00 C ATOM 184 C LEU A 14 -0.978 -1.563 4.764 1.00 0.00 C ATOM 185 O LEU A 14 0.206 -1.692 4.984 1.00 0.00 O ATOM 186 CB LEU A 14 -2.575 -3.417 3.951 1.00 0.00 C ATOM 187 CG LEU A 14 -3.620 -4.464 4.390 1.00 0.00 C ATOM 188 CD1 LEU A 14 -4.125 -5.173 3.139 1.00 0.00 C ATOM 189 CD2 LEU A 14 -2.965 -5.526 5.278 1.00 0.00 C ATOM 0 H LEU A 14 -4.102 -2.020 5.278 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.562 -3.310 5.862 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.022 -2.732 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.747 -3.914 3.446 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.422 -3.966 4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.867 -5.921 3.419 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.579 -4.445 2.467 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.290 -5.661 2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.713 -6.259 5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.172 -6.026 4.722 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.544 -5.050 6.164 1.00 0.00 H new ATOM 201 N GLU A 15 -1.488 -0.534 4.166 1.00 0.00 N ATOM 202 CA GLU A 15 -0.728 0.664 3.662 1.00 0.00 C ATOM 203 C GLU A 15 0.129 1.171 4.861 1.00 0.00 C ATOM 204 O GLU A 15 1.321 1.409 4.781 1.00 0.00 O ATOM 205 CB GLU A 15 -1.905 1.513 3.171 1.00 0.00 C ATOM 206 CG GLU A 15 -1.655 2.935 2.624 1.00 0.00 C ATOM 207 CD GLU A 15 -2.965 3.373 1.958 1.00 0.00 C ATOM 208 OE1 GLU A 15 -3.088 3.048 0.794 1.00 0.00 O ATOM 209 OE2 GLU A 15 -3.770 3.977 2.644 1.00 0.00 O ATOM 0 H GLU A 15 -2.489 -0.461 3.986 1.00 0.00 H new ATOM 0 HA GLU A 15 0.009 0.579 2.863 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.408 0.947 2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.608 1.603 3.999 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.379 3.618 3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.834 2.938 1.907 1.00 0.00 H new ATOM 216 N GLY A 16 -0.540 1.307 5.975 1.00 0.00 N ATOM 217 CA GLY A 16 0.098 1.772 7.266 1.00 0.00 C ATOM 218 C GLY A 16 1.266 0.836 7.565 1.00 0.00 C ATOM 219 O GLY A 16 2.387 1.265 7.752 1.00 0.00 O ATOM 0 H GLY A 16 -1.538 1.111 6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.446 2.801 7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.627 1.753 8.080 1.00 0.00 H new ATOM 223 N GLN A 17 0.971 -0.438 7.614 1.00 0.00 N ATOM 224 CA GLN A 17 2.052 -1.458 7.885 1.00 0.00 C ATOM 225 C GLN A 17 3.238 -1.152 6.927 1.00 0.00 C ATOM 226 O GLN A 17 4.346 -0.890 7.353 1.00 0.00 O ATOM 227 CB GLN A 17 1.494 -2.877 7.613 1.00 0.00 C ATOM 228 CG GLN A 17 0.266 -3.191 8.543 1.00 0.00 C ATOM 229 CD GLN A 17 -0.429 -4.491 8.164 1.00 0.00 C ATOM 230 OE1 GLN A 17 0.054 -5.262 7.258 1.00 0.00 O flip ATOM 231 NE2 GLN A 17 -1.450 -4.858 8.689 1.00 0.00 N flip ATOM 0 H GLN A 17 0.036 -0.823 7.480 1.00 0.00 H new ATOM 0 HA GLN A 17 2.386 -1.411 8.921 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.193 -2.959 6.569 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.277 -3.617 7.778 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.603 -3.250 9.578 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.449 -2.370 8.487 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.883 -4.289 9.416 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.881 -5.738 8.406 1.00 0.00 H new ATOM 240 N ALA A 18 2.948 -1.185 5.653 1.00 0.00 N ATOM 241 CA ALA A 18 3.977 -0.906 4.600 1.00 0.00 C ATOM 242 C ALA A 18 4.841 0.330 4.985 1.00 0.00 C ATOM 243 O ALA A 18 6.058 0.292 5.000 1.00 0.00 O ATOM 244 CB ALA A 18 3.192 -0.714 3.273 1.00 0.00 C ATOM 0 H ALA A 18 2.020 -1.398 5.287 1.00 0.00 H new ATOM 0 HA ALA A 18 4.689 -1.724 4.493 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.891 -0.506 2.463 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.633 -1.622 3.046 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.500 0.121 3.377 1.00 0.00 H new ATOM 250 N ALA A 19 4.169 1.413 5.275 1.00 0.00 N ATOM 251 CA ALA A 19 4.858 2.685 5.677 1.00 0.00 C ATOM 252 C ALA A 19 5.877 2.439 6.834 1.00 0.00 C ATOM 253 O ALA A 19 6.856 3.139 6.996 1.00 0.00 O ATOM 254 CB ALA A 19 3.734 3.676 6.068 1.00 0.00 C ATOM 0 H ALA A 19 3.151 1.475 5.251 1.00 0.00 H new ATOM 0 HA ALA A 19 5.455 3.095 4.862 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.175 4.625 6.371 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.078 3.838 5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.157 3.263 6.895 1.00 0.00 H new ATOM 260 N LYS A 20 5.599 1.440 7.620 1.00 0.00 N ATOM 261 CA LYS A 20 6.457 1.051 8.770 1.00 0.00 C ATOM 262 C LYS A 20 7.484 -0.086 8.450 1.00 0.00 C ATOM 263 O LYS A 20 8.580 -0.073 8.996 1.00 0.00 O ATOM 264 CB LYS A 20 5.479 0.657 9.883 1.00 0.00 C ATOM 265 CG LYS A 20 6.196 0.338 11.206 1.00 0.00 C ATOM 266 CD LYS A 20 6.951 1.616 11.718 1.00 0.00 C ATOM 267 CE LYS A 20 8.418 1.752 11.252 1.00 0.00 C ATOM 268 NZ LYS A 20 9.092 0.450 11.541 1.00 0.00 N ATOM 0 H LYS A 20 4.774 0.851 7.505 1.00 0.00 H new ATOM 0 HA LYS A 20 7.100 1.882 9.060 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.769 1.469 10.044 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.903 -0.212 9.566 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.474 0.007 11.952 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.902 -0.480 11.061 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.401 2.498 11.390 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.933 1.616 12.808 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.465 1.982 10.188 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.915 2.568 11.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.069 0.626 11.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.576 -0.049 12.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.101 -0.135 10.681 1.00 0.00 H new ATOM 282 N GLU A 21 7.115 -1.020 7.624 1.00 0.00 N ATOM 283 CA GLU A 21 8.014 -2.170 7.228 1.00 0.00 C ATOM 284 C GLU A 21 8.444 -2.152 5.721 1.00 0.00 C ATOM 285 O GLU A 21 9.618 -2.274 5.404 1.00 0.00 O ATOM 286 CB GLU A 21 7.230 -3.479 7.647 1.00 0.00 C ATOM 287 CG GLU A 21 6.896 -4.457 6.450 1.00 0.00 C ATOM 288 CD GLU A 21 5.733 -4.011 5.572 1.00 0.00 C ATOM 289 OE1 GLU A 21 4.763 -3.538 6.127 1.00 0.00 O ATOM 290 OE2 GLU A 21 5.889 -4.177 4.381 1.00 0.00 O ATOM 0 H GLU A 21 6.195 -1.046 7.184 1.00 0.00 H new ATOM 0 HA GLU A 21 8.974 -2.105 7.740 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.821 -4.019 8.387 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.298 -3.189 8.133 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.784 -4.564 5.827 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.670 -5.443 6.856 1.00 0.00 H new