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 17 GLN : amide:sc= 0.665 K(o=3.1,f=-9.5!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -96:sc= 2.41 (180deg=0.171) USER MOD Single : A 11 SER OG : rot -91:sc= 0.863 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 25:sc= 0.757 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -10.895 1.080 6.342 1.00 0.00 N ATOM 112 CA ASP A 9 -9.898 0.777 7.434 1.00 0.00 C ATOM 113 C ASP A 9 -8.680 0.028 6.823 1.00 0.00 C ATOM 114 O ASP A 9 -7.565 0.514 6.752 1.00 0.00 O ATOM 115 CB ASP A 9 -10.754 -0.012 8.474 1.00 0.00 C ATOM 116 CG ASP A 9 -10.446 0.481 9.863 1.00 0.00 C ATOM 117 OD1 ASP A 9 -9.359 0.208 10.328 1.00 0.00 O ATOM 118 OD2 ASP A 9 -11.316 1.118 10.432 1.00 0.00 O ATOM 0 HA ASP A 9 -9.435 1.633 7.924 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.815 0.117 8.259 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.541 -1.078 8.401 1.00 0.00 H new ATOM 123 N VAL A 10 -8.962 -1.172 6.398 1.00 0.00 N ATOM 124 CA VAL A 10 -7.931 -2.060 5.751 1.00 0.00 C ATOM 125 C VAL A 10 -6.944 -1.255 4.852 1.00 0.00 C ATOM 126 O VAL A 10 -5.734 -1.378 4.917 1.00 0.00 O ATOM 127 CB VAL A 10 -8.779 -3.124 4.988 1.00 0.00 C ATOM 128 CG1 VAL A 10 -7.952 -3.813 3.889 1.00 0.00 C ATOM 129 CG2 VAL A 10 -9.077 -4.225 6.023 1.00 0.00 C ATOM 0 H VAL A 10 -9.888 -1.593 6.471 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.262 -2.537 6.467 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.656 -2.649 4.547 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -8.571 -4.549 3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.605 -3.068 3.173 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.093 -4.311 4.338 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.672 -5.011 5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.140 -4.647 6.386 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.631 -3.798 6.859 1.00 0.00 H new ATOM 139 N SER A 11 -7.532 -0.427 4.031 1.00 0.00 N ATOM 140 CA SER A 11 -6.732 0.437 3.084 1.00 0.00 C ATOM 141 C SER A 11 -5.882 1.400 3.924 1.00 0.00 C ATOM 142 O SER A 11 -4.671 1.396 3.837 1.00 0.00 O ATOM 143 CB SER A 11 -7.671 1.247 2.190 1.00 0.00 C ATOM 144 OG SER A 11 -6.798 1.645 1.145 1.00 0.00 O ATOM 0 H SER A 11 -8.543 -0.304 3.968 1.00 0.00 H new ATOM 0 HA SER A 11 -6.101 -0.189 2.454 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.504 0.648 1.822 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.099 2.102 2.714 1.00 0.00 H new ATOM 0 HG SER A 11 -6.397 2.512 1.366 1.00 0.00 H new ATOM 150 N SER A 12 -6.543 2.191 4.730 1.00 0.00 N ATOM 151 CA SER A 12 -5.824 3.182 5.619 1.00 0.00 C ATOM 152 C SER A 12 -4.580 2.531 6.243 1.00 0.00 C ATOM 153 O SER A 12 -3.504 3.098 6.253 1.00 0.00 O ATOM 154 CB SER A 12 -6.752 3.655 6.739 1.00 0.00 C ATOM 155 OG SER A 12 -5.948 4.585 7.472 1.00 0.00 O ATOM 0 H SER A 12 -7.559 2.200 4.818 1.00 0.00 H new ATOM 0 HA SER A 12 -5.523 4.034 5.009 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.651 4.127 6.342 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.078 2.826 7.366 1.00 0.00 H new ATOM 0 HG SER A 12 -6.467 4.947 8.220 1.00 0.00 H new ATOM 161 N TYR A 13 -4.752 1.344 6.774 1.00 0.00 N ATOM 162 CA TYR A 13 -3.576 0.634 7.391 1.00 0.00 C ATOM 163 C TYR A 13 -2.445 0.612 6.337 1.00 0.00 C ATOM 164 O TYR A 13 -1.360 1.104 6.562 1.00 0.00 O ATOM 165 CB TYR A 13 -3.973 -0.828 7.786 1.00 0.00 C ATOM 166 CG TYR A 13 -2.700 -1.567 8.276 1.00 0.00 C ATOM 167 CD1 TYR A 13 -1.764 -2.061 7.379 1.00 0.00 C ATOM 168 CD2 TYR A 13 -2.456 -1.733 9.623 1.00 0.00 C ATOM 169 CE1 TYR A 13 -0.614 -2.699 7.819 1.00 0.00 C ATOM 170 CE2 TYR A 13 -1.302 -2.374 10.053 1.00 0.00 C ATOM 171 CZ TYR A 13 -0.381 -2.856 9.156 1.00 0.00 C ATOM 172 OH TYR A 13 0.755 -3.480 9.615 1.00 0.00 O ATOM 0 H TYR A 13 -5.638 0.839 6.809 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.249 1.148 8.295 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.730 -0.816 8.570 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.407 -1.347 6.931 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.934 -1.947 6.319 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.166 -1.362 10.347 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.101 -3.074 7.101 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.126 -2.496 11.112 1.00 0.00 H new ATOM 0 HH TYR A 13 1.464 -3.404 8.943 1.00 0.00 H new ATOM 182 N LEU A 14 -2.742 0.032 5.205 1.00 0.00 N ATOM 183 CA LEU A 14 -1.737 -0.054 4.090 1.00 0.00 C ATOM 184 C LEU A 14 -1.102 1.359 3.910 1.00 0.00 C ATOM 185 O LEU A 14 0.098 1.529 4.017 1.00 0.00 O ATOM 186 CB LEU A 14 -2.543 -0.573 2.857 1.00 0.00 C ATOM 187 CG LEU A 14 -1.634 -1.074 1.719 1.00 0.00 C ATOM 188 CD1 LEU A 14 -2.522 -1.852 0.745 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.093 0.119 0.927 1.00 0.00 C ATOM 0 H LEU A 14 -3.646 -0.392 4.997 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.902 -0.732 4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.201 -1.382 3.173 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.180 0.228 2.482 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.819 -1.669 2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.916 -2.226 -0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.985 -2.691 1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.298 -1.194 0.355 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.450 -0.239 0.123 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.925 0.682 0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.518 0.765 1.590 1.00 0.00 H new ATOM 201 N GLU A 15 -1.934 2.326 3.653 1.00 0.00 N ATOM 202 CA GLU A 15 -1.489 3.755 3.459 1.00 0.00 C ATOM 203 C GLU A 15 -0.452 4.213 4.526 1.00 0.00 C ATOM 204 O GLU A 15 0.627 4.693 4.233 1.00 0.00 O ATOM 205 CB GLU A 15 -2.755 4.626 3.512 1.00 0.00 C ATOM 206 CG GLU A 15 -3.704 4.293 2.315 1.00 0.00 C ATOM 207 CD GLU A 15 -5.100 4.851 2.544 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.185 6.022 2.853 1.00 0.00 O ATOM 209 OE2 GLU A 15 -5.996 4.045 2.387 1.00 0.00 O ATOM 0 H GLU A 15 -2.941 2.191 3.564 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.978 3.852 2.501 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.278 4.460 4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.479 5.680 3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.291 4.707 1.395 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.759 3.213 2.182 1.00 0.00 H new ATOM 216 N GLY A 16 -0.830 4.033 5.764 1.00 0.00 N ATOM 217 CA GLY A 16 0.041 4.420 6.939 1.00 0.00 C ATOM 218 C GLY A 16 1.156 3.433 7.296 1.00 0.00 C ATOM 219 O GLY A 16 2.086 3.799 7.992 1.00 0.00 O ATOM 0 H GLY A 16 -1.727 3.624 6.027 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.493 5.389 6.728 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.597 4.550 7.813 1.00 0.00 H new ATOM 223 N GLN A 17 1.057 2.219 6.845 1.00 0.00 N ATOM 224 CA GLN A 17 2.102 1.170 7.132 1.00 0.00 C ATOM 225 C GLN A 17 2.917 0.714 5.899 1.00 0.00 C ATOM 226 O GLN A 17 4.126 0.847 5.935 1.00 0.00 O ATOM 227 CB GLN A 17 1.395 -0.053 7.786 1.00 0.00 C ATOM 228 CG GLN A 17 1.808 -0.201 9.293 1.00 0.00 C ATOM 229 CD GLN A 17 3.318 -0.204 9.488 1.00 0.00 C ATOM 230 OE1 GLN A 17 3.928 0.816 9.749 1.00 0.00 O ATOM 231 NE2 GLN A 17 3.969 -1.296 9.369 1.00 0.00 N ATOM 0 H GLN A 17 0.279 1.889 6.273 1.00 0.00 H new ATOM 0 HA GLN A 17 2.833 1.624 7.801 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.314 0.064 7.711 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.655 -0.961 7.243 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.373 0.617 9.867 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.392 -1.127 9.691 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.477 -2.162 9.151 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.981 -1.302 9.492 1.00 0.00 H new ATOM 240 N ALA A 18 2.263 0.209 4.882 1.00 0.00 N ATOM 241 CA ALA A 18 2.942 -0.273 3.617 1.00 0.00 C ATOM 242 C ALA A 18 4.226 0.526 3.313 1.00 0.00 C ATOM 243 O ALA A 18 5.305 0.010 3.090 1.00 0.00 O ATOM 244 CB ALA A 18 1.905 -0.151 2.482 1.00 0.00 C ATOM 0 H ALA A 18 1.249 0.104 4.868 1.00 0.00 H new ATOM 0 HA ALA A 18 3.268 -1.307 3.727 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.349 -0.488 1.545 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.037 -0.768 2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.595 0.889 2.383 1.00 0.00 H new ATOM 250 N ALA A 19 4.035 1.815 3.310 1.00 0.00 N ATOM 251 CA ALA A 19 5.153 2.772 3.048 1.00 0.00 C ATOM 252 C ALA A 19 6.392 2.338 3.890 1.00 0.00 C ATOM 253 O ALA A 19 7.465 2.089 3.379 1.00 0.00 O ATOM 254 CB ALA A 19 4.601 4.167 3.426 1.00 0.00 C ATOM 0 H ALA A 19 3.132 2.258 3.482 1.00 0.00 H new ATOM 0 HA ALA A 19 5.488 2.790 2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.371 4.920 3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.731 4.393 2.809 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.312 4.171 4.477 1.00 0.00 H new ATOM 260 N LYS A 20 6.186 2.236 5.174 1.00 0.00 N ATOM 261 CA LYS A 20 7.285 1.830 6.112 1.00 0.00 C ATOM 262 C LYS A 20 7.726 0.386 5.799 1.00 0.00 C ATOM 263 O LYS A 20 8.891 0.116 5.586 1.00 0.00 O ATOM 264 CB LYS A 20 6.795 1.883 7.588 1.00 0.00 C ATOM 265 CG LYS A 20 6.089 3.202 7.930 1.00 0.00 C ATOM 266 CD LYS A 20 6.182 3.378 9.482 1.00 0.00 C ATOM 267 CE LYS A 20 5.130 4.350 9.979 1.00 0.00 C ATOM 268 NZ LYS A 20 3.872 3.560 10.047 1.00 0.00 N ATOM 0 H LYS A 20 5.290 2.419 5.625 1.00 0.00 H new ATOM 0 HA LYS A 20 8.117 2.521 5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.113 1.053 7.770 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.647 1.748 8.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.564 4.038 7.417 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.049 3.179 7.606 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.051 2.412 9.970 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.174 3.740 9.752 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.396 4.752 10.956 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.026 5.198 9.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.323 3.706 9.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.101 2.550 10.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.311 3.870 10.866 1.00 0.00 H new ATOM 282 N GLU A 21 6.767 -0.491 5.779 1.00 0.00 N ATOM 283 CA GLU A 21 7.004 -1.947 5.494 1.00 0.00 C ATOM 284 C GLU A 21 7.980 -2.135 4.292 1.00 0.00 C ATOM 285 O GLU A 21 8.907 -2.927 4.318 1.00 0.00 O ATOM 286 CB GLU A 21 5.574 -2.554 5.277 1.00 0.00 C ATOM 287 CG GLU A 21 4.739 -2.341 6.623 1.00 0.00 C ATOM 288 CD GLU A 21 3.267 -2.763 6.586 1.00 0.00 C ATOM 289 OE1 GLU A 21 2.647 -2.624 5.555 1.00 0.00 O ATOM 290 OE2 GLU A 21 2.813 -3.195 7.629 1.00 0.00 O ATOM 0 H GLU A 21 5.789 -0.258 5.954 1.00 0.00 H new ATOM 0 HA GLU A 21 7.506 -2.469 6.308 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.076 -2.067 4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.643 -3.614 5.035 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.233 -2.894 7.422 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.785 -1.285 6.890 1.00 0.00 H new