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 102:sc= 1.46 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.919 K(o=0.92,f=-0.12) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.308! (180deg=-1.83!) USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -9.147 3.125 6.307 1.00 0.00 N ATOM 112 CA ASP A 9 -8.031 3.066 7.272 1.00 0.00 C ATOM 113 C ASP A 9 -7.222 1.921 6.649 1.00 0.00 C ATOM 114 O ASP A 9 -6.369 2.076 5.797 1.00 0.00 O ATOM 115 CB ASP A 9 -8.721 2.775 8.631 1.00 0.00 C ATOM 116 CG ASP A 9 -7.680 2.539 9.691 1.00 0.00 C ATOM 117 OD1 ASP A 9 -7.153 1.446 9.650 1.00 0.00 O ATOM 118 OD2 ASP A 9 -7.485 3.457 10.452 1.00 0.00 O ATOM 0 HA ASP A 9 -7.384 3.925 7.449 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.357 3.614 8.913 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.367 1.901 8.542 1.00 0.00 H new ATOM 123 N VAL A 10 -7.553 0.769 7.128 1.00 0.00 N ATOM 124 CA VAL A 10 -6.965 -0.523 6.701 1.00 0.00 C ATOM 125 C VAL A 10 -6.588 -0.459 5.189 1.00 0.00 C ATOM 126 O VAL A 10 -5.457 -0.662 4.782 1.00 0.00 O ATOM 127 CB VAL A 10 -8.063 -1.536 7.068 1.00 0.00 C ATOM 128 CG1 VAL A 10 -7.767 -2.894 6.405 1.00 0.00 C ATOM 129 CG2 VAL A 10 -8.047 -1.776 8.580 1.00 0.00 C ATOM 0 H VAL A 10 -8.262 0.663 7.854 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.025 -0.798 7.180 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.022 -1.138 6.735 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -8.549 -3.606 6.669 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.739 -2.772 5.322 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.804 -3.267 6.753 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -8.824 -2.494 8.843 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.075 -2.170 8.876 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.231 -0.836 9.100 1.00 0.00 H new ATOM 139 N SER A 11 -7.594 -0.166 4.409 1.00 0.00 N ATOM 140 CA SER A 11 -7.495 -0.034 2.906 1.00 0.00 C ATOM 141 C SER A 11 -6.216 0.656 2.399 1.00 0.00 C ATOM 142 O SER A 11 -5.557 0.225 1.477 1.00 0.00 O ATOM 143 CB SER A 11 -8.730 0.753 2.400 1.00 0.00 C ATOM 144 OG SER A 11 -9.796 -0.135 2.719 1.00 0.00 O ATOM 0 H SER A 11 -8.536 -0.002 4.765 1.00 0.00 H new ATOM 0 HA SER A 11 -7.458 -1.049 2.511 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.835 1.715 2.902 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.674 0.957 1.331 1.00 0.00 H new ATOM 0 HG SER A 11 -10.647 0.263 2.442 1.00 0.00 H new ATOM 150 N SER A 12 -5.885 1.733 3.043 1.00 0.00 N ATOM 151 CA SER A 12 -4.673 2.562 2.699 1.00 0.00 C ATOM 152 C SER A 12 -3.474 2.318 3.618 1.00 0.00 C ATOM 153 O SER A 12 -2.340 2.357 3.187 1.00 0.00 O ATOM 154 CB SER A 12 -5.074 4.053 2.762 1.00 0.00 C ATOM 155 OG SER A 12 -5.970 4.094 3.876 1.00 0.00 O ATOM 0 H SER A 12 -6.421 2.099 3.830 1.00 0.00 H new ATOM 0 HA SER A 12 -4.352 2.268 1.700 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.209 4.698 2.915 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.558 4.381 1.842 1.00 0.00 H new ATOM 0 HG SER A 12 -5.503 4.454 4.659 1.00 0.00 H new ATOM 161 N TYR A 13 -3.724 2.064 4.864 1.00 0.00 N ATOM 162 CA TYR A 13 -2.608 1.818 5.840 1.00 0.00 C ATOM 163 C TYR A 13 -2.156 0.342 5.935 1.00 0.00 C ATOM 164 O TYR A 13 -0.970 0.069 5.903 1.00 0.00 O ATOM 165 CB TYR A 13 -3.080 2.309 7.244 1.00 0.00 C ATOM 166 CG TYR A 13 -3.906 3.605 7.193 1.00 0.00 C ATOM 167 CD1 TYR A 13 -3.739 4.554 6.205 1.00 0.00 C ATOM 168 CD2 TYR A 13 -4.858 3.815 8.166 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.523 5.695 6.193 1.00 0.00 C ATOM 170 CE2 TYR A 13 -5.635 4.959 8.146 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.471 5.896 7.160 1.00 0.00 C ATOM 172 OH TYR A 13 -6.266 7.014 7.110 1.00 0.00 O ATOM 0 H TYR A 13 -4.661 2.013 5.264 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.738 2.368 5.480 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.676 1.526 7.713 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.207 2.468 7.877 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.993 4.406 5.438 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.998 3.083 8.948 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.386 6.432 5.415 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.378 5.115 8.914 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.888 7.007 7.868 1.00 0.00 H new ATOM 182 N LEU A 14 -3.092 -0.561 6.034 1.00 0.00 N ATOM 183 CA LEU A 14 -2.739 -2.024 6.139 1.00 0.00 C ATOM 184 C LEU A 14 -2.081 -2.551 4.853 1.00 0.00 C ATOM 185 O LEU A 14 -1.150 -3.321 4.908 1.00 0.00 O ATOM 186 CB LEU A 14 -4.042 -2.806 6.472 1.00 0.00 C ATOM 187 CG LEU A 14 -3.733 -3.763 7.630 1.00 0.00 C ATOM 188 CD1 LEU A 14 -5.013 -4.448 8.087 1.00 0.00 C ATOM 189 CD2 LEU A 14 -2.799 -4.880 7.147 1.00 0.00 C ATOM 0 H LEU A 14 -4.092 -0.358 6.048 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.003 -2.166 6.930 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.840 -2.117 6.749 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.388 -3.361 5.600 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.280 -3.184 8.434 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.789 -5.127 8.910 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.728 -3.697 8.421 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.440 -5.012 7.258 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.583 -5.557 7.974 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.281 -5.434 6.341 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.869 -4.444 6.782 1.00 0.00 H new ATOM 201 N GLU A 15 -2.584 -2.132 3.734 1.00 0.00 N ATOM 202 CA GLU A 15 -1.977 -2.595 2.435 1.00 0.00 C ATOM 203 C GLU A 15 -1.117 -1.403 1.931 1.00 0.00 C ATOM 204 O GLU A 15 0.104 -1.414 1.985 1.00 0.00 O ATOM 205 CB GLU A 15 -3.124 -2.935 1.438 1.00 0.00 C ATOM 206 CG GLU A 15 -2.536 -3.665 0.158 1.00 0.00 C ATOM 207 CD GLU A 15 -1.250 -3.067 -0.371 1.00 0.00 C ATOM 208 OE1 GLU A 15 -1.310 -2.096 -1.101 1.00 0.00 O ATOM 209 OE2 GLU A 15 -0.207 -3.584 -0.020 1.00 0.00 O ATOM 0 H GLU A 15 -3.378 -1.498 3.647 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.364 -3.490 2.542 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.861 -3.574 1.924 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.640 -2.022 1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.361 -4.713 0.401 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.285 -3.642 -0.634 1.00 0.00 H new ATOM 216 N GLY A 16 -1.804 -0.393 1.459 1.00 0.00 N ATOM 217 CA GLY A 16 -1.195 0.881 0.911 1.00 0.00 C ATOM 218 C GLY A 16 0.148 1.282 1.509 1.00 0.00 C ATOM 219 O GLY A 16 1.075 1.600 0.795 1.00 0.00 O ATOM 0 H GLY A 16 -2.823 -0.393 1.426 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.073 0.770 -0.166 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.901 1.697 1.069 1.00 0.00 H new ATOM 223 N GLN A 17 0.197 1.246 2.807 1.00 0.00 N ATOM 224 CA GLN A 17 1.445 1.614 3.554 1.00 0.00 C ATOM 225 C GLN A 17 2.249 0.396 4.107 1.00 0.00 C ATOM 226 O GLN A 17 3.331 0.145 3.633 1.00 0.00 O ATOM 227 CB GLN A 17 0.979 2.571 4.679 1.00 0.00 C ATOM 228 CG GLN A 17 2.041 3.704 4.898 1.00 0.00 C ATOM 229 CD GLN A 17 1.589 4.663 5.986 1.00 0.00 C ATOM 230 OE1 GLN A 17 0.461 5.096 6.046 1.00 0.00 O ATOM 231 NE2 GLN A 17 2.416 5.048 6.885 1.00 0.00 N ATOM 0 H GLN A 17 -0.586 0.973 3.401 1.00 0.00 H new ATOM 0 HA GLN A 17 2.160 2.086 2.880 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.016 3.010 4.418 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.835 2.014 5.604 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.999 3.263 5.171 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.195 4.249 3.967 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.378 4.708 6.873 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.113 5.695 7.613 1.00 0.00 H new ATOM 240 N ALA A 18 1.778 -0.357 5.060 1.00 0.00 N ATOM 241 CA ALA A 18 2.552 -1.545 5.612 1.00 0.00 C ATOM 242 C ALA A 18 3.639 -2.271 4.715 1.00 0.00 C ATOM 243 O ALA A 18 4.777 -2.453 5.113 1.00 0.00 O ATOM 244 CB ALA A 18 1.487 -2.537 6.065 1.00 0.00 C ATOM 0 H ALA A 18 0.870 -0.209 5.501 1.00 0.00 H new ATOM 0 HA ALA A 18 3.197 -1.140 6.392 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.968 -3.424 6.477 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.861 -2.076 6.829 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.869 -2.821 5.213 1.00 0.00 H new ATOM 250 N ALA A 19 3.287 -2.664 3.515 1.00 0.00 N ATOM 251 CA ALA A 19 4.292 -3.372 2.624 1.00 0.00 C ATOM 252 C ALA A 19 5.275 -2.455 1.858 1.00 0.00 C ATOM 253 O ALA A 19 6.077 -2.876 1.055 1.00 0.00 O ATOM 254 CB ALA A 19 3.441 -4.250 1.674 1.00 0.00 C ATOM 0 H ALA A 19 2.361 -2.533 3.107 1.00 0.00 H new ATOM 0 HA ALA A 19 4.975 -3.955 3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.098 -4.795 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.856 -4.958 2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.770 -3.615 1.096 1.00 0.00 H new ATOM 260 N LYS A 20 5.154 -1.208 2.165 1.00 0.00 N ATOM 261 CA LYS A 20 5.981 -0.100 1.605 1.00 0.00 C ATOM 262 C LYS A 20 6.789 0.192 2.896 1.00 0.00 C ATOM 263 O LYS A 20 7.998 0.271 2.905 1.00 0.00 O ATOM 264 CB LYS A 20 5.035 1.064 1.169 1.00 0.00 C ATOM 265 CG LYS A 20 4.181 0.687 -0.089 1.00 0.00 C ATOM 266 CD LYS A 20 3.123 -0.420 0.245 1.00 0.00 C ATOM 267 CE LYS A 20 2.119 -0.550 -0.891 1.00 0.00 C ATOM 268 NZ LYS A 20 1.048 -1.454 -0.424 1.00 0.00 N ATOM 0 H LYS A 20 4.460 -0.880 2.836 1.00 0.00 H new ATOM 0 HA LYS A 20 6.590 -0.282 0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.371 1.320 1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.629 1.952 0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.673 1.575 -0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.838 0.335 -0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.624 -1.374 0.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.605 -0.170 1.171 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.711 0.425 -1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.598 -0.950 -1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.172 -1.253 -0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.331 -2.441 -0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.887 -1.305 0.593 1.00 0.00 H new ATOM 282 N GLU A 21 6.084 0.346 3.982 1.00 0.00 N ATOM 283 CA GLU A 21 6.711 0.607 5.318 1.00 0.00 C ATOM 284 C GLU A 21 7.908 -0.344 5.522 1.00 0.00 C ATOM 285 O GLU A 21 9.052 0.057 5.592 1.00 0.00 O ATOM 286 CB GLU A 21 5.671 0.351 6.425 1.00 0.00 C ATOM 287 CG GLU A 21 4.715 1.558 6.602 1.00 0.00 C ATOM 288 CD GLU A 21 5.430 2.794 7.130 1.00 0.00 C ATOM 289 OE1 GLU A 21 6.309 2.620 7.954 1.00 0.00 O ATOM 290 OE2 GLU A 21 5.022 3.837 6.665 1.00 0.00 O ATOM 0 H GLU A 21 5.065 0.301 4.003 1.00 0.00 H new ATOM 0 HA GLU A 21 7.054 1.641 5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.092 -0.540 6.181 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.183 0.151 7.366 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.250 1.792 5.645 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.913 1.285 7.288 1.00 0.00 H new