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= 0.718 USER MOD Set 1.2: A 17 GLN : amide:sc= -0.218 K(o=0.5,f=-5.2!) 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 20 LYS NZ :NH3+ 141:sc= -1.2! (180deg=-2.49!) USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -9.180 4.340 5.215 1.00 0.00 N ATOM 112 CA ASP A 9 -9.089 4.065 6.673 1.00 0.00 C ATOM 113 C ASP A 9 -8.637 2.593 6.880 1.00 0.00 C ATOM 114 O ASP A 9 -7.467 2.306 7.094 1.00 0.00 O ATOM 115 CB ASP A 9 -10.540 4.418 7.184 1.00 0.00 C ATOM 116 CG ASP A 9 -11.598 4.004 6.168 1.00 0.00 C ATOM 117 OD1 ASP A 9 -11.757 4.782 5.240 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.145 2.942 6.371 1.00 0.00 O ATOM 0 HA ASP A 9 -8.352 4.641 7.233 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.727 3.915 8.133 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.612 5.489 7.372 1.00 0.00 H new ATOM 123 N VAL A 10 -9.562 1.677 6.805 1.00 0.00 N ATOM 124 CA VAL A 10 -9.214 0.224 6.981 1.00 0.00 C ATOM 125 C VAL A 10 -8.060 -0.093 5.998 1.00 0.00 C ATOM 126 O VAL A 10 -7.134 -0.819 6.313 1.00 0.00 O ATOM 127 CB VAL A 10 -10.471 -0.616 6.684 1.00 0.00 C ATOM 128 CG1 VAL A 10 -10.147 -2.114 6.874 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.579 -0.277 7.690 1.00 0.00 C ATOM 0 H VAL A 10 -10.549 1.865 6.629 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.890 -0.008 7.995 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.790 -0.402 5.664 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.036 -2.708 6.664 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.348 -2.403 6.191 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.828 -2.290 7.901 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.464 -0.875 7.472 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.233 -0.495 8.700 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.829 0.781 7.613 1.00 0.00 H new ATOM 139 N SER A 11 -8.165 0.483 4.820 1.00 0.00 N ATOM 140 CA SER A 11 -7.114 0.286 3.751 1.00 0.00 C ATOM 141 C SER A 11 -5.795 0.726 4.384 1.00 0.00 C ATOM 142 O SER A 11 -4.963 -0.118 4.631 1.00 0.00 O ATOM 143 CB SER A 11 -7.341 1.178 2.498 1.00 0.00 C ATOM 144 OG SER A 11 -8.546 0.752 1.860 1.00 0.00 O ATOM 0 H SER A 11 -8.939 1.088 4.546 1.00 0.00 H new ATOM 0 HA SER A 11 -7.137 -0.753 3.421 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.413 2.227 2.786 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.497 1.093 1.813 1.00 0.00 H new ATOM 0 HG SER A 11 -8.709 1.304 1.067 1.00 0.00 H new ATOM 150 N SER A 12 -5.655 2.009 4.634 1.00 0.00 N ATOM 151 CA SER A 12 -4.396 2.567 5.267 1.00 0.00 C ATOM 152 C SER A 12 -3.813 1.613 6.306 1.00 0.00 C ATOM 153 O SER A 12 -2.635 1.330 6.296 1.00 0.00 O ATOM 154 CB SER A 12 -4.688 3.912 5.952 1.00 0.00 C ATOM 155 OG SER A 12 -3.466 4.247 6.618 1.00 0.00 O ATOM 0 H SER A 12 -6.367 2.710 4.426 1.00 0.00 H new ATOM 0 HA SER A 12 -3.672 2.701 4.463 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.966 4.675 5.225 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.514 3.827 6.658 1.00 0.00 H new ATOM 0 HG SER A 12 -3.571 5.103 7.083 1.00 0.00 H new ATOM 161 N TYR A 13 -4.641 1.137 7.197 1.00 0.00 N ATOM 162 CA TYR A 13 -4.123 0.185 8.235 1.00 0.00 C ATOM 163 C TYR A 13 -3.501 -1.088 7.575 1.00 0.00 C ATOM 164 O TYR A 13 -2.336 -1.385 7.766 1.00 0.00 O ATOM 165 CB TYR A 13 -5.312 -0.174 9.174 1.00 0.00 C ATOM 166 CG TYR A 13 -4.835 -1.293 10.108 1.00 0.00 C ATOM 167 CD1 TYR A 13 -4.204 -0.998 11.296 1.00 0.00 C ATOM 168 CD2 TYR A 13 -5.009 -2.615 9.754 1.00 0.00 C ATOM 169 CE1 TYR A 13 -3.750 -2.018 12.114 1.00 0.00 C ATOM 170 CE2 TYR A 13 -4.554 -3.625 10.576 1.00 0.00 C ATOM 171 CZ TYR A 13 -3.926 -3.325 11.753 1.00 0.00 C ATOM 172 OH TYR A 13 -3.468 -4.336 12.561 1.00 0.00 O ATOM 0 H TYR A 13 -5.635 1.357 7.256 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.322 0.648 8.811 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.625 0.698 9.748 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.175 -0.500 8.593 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.063 0.032 11.590 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.505 -2.861 8.827 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.254 -1.780 13.043 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.694 -4.657 10.289 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.678 -5.202 12.153 1.00 0.00 H new ATOM 182 N LEU A 14 -4.294 -1.798 6.813 1.00 0.00 N ATOM 183 CA LEU A 14 -3.814 -3.052 6.116 1.00 0.00 C ATOM 184 C LEU A 14 -2.535 -2.710 5.296 1.00 0.00 C ATOM 185 O LEU A 14 -1.484 -3.316 5.394 1.00 0.00 O ATOM 186 CB LEU A 14 -5.026 -3.520 5.251 1.00 0.00 C ATOM 187 CG LEU A 14 -4.816 -4.907 4.605 1.00 0.00 C ATOM 188 CD1 LEU A 14 -6.163 -5.361 4.041 1.00 0.00 C ATOM 189 CD2 LEU A 14 -3.872 -4.808 3.401 1.00 0.00 C ATOM 0 H LEU A 14 -5.271 -1.566 6.636 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.520 -3.860 6.785 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.919 -3.549 5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.209 -2.785 4.467 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.408 -5.585 5.354 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.051 -6.340 3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.893 -5.424 4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.506 -4.643 3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.738 -5.796 2.961 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.300 -4.135 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.906 -4.422 3.727 1.00 0.00 H new ATOM 201 N GLU A 15 -2.723 -1.704 4.502 1.00 0.00 N ATOM 202 CA GLU A 15 -1.706 -1.106 3.580 1.00 0.00 C ATOM 203 C GLU A 15 -0.405 -0.951 4.408 1.00 0.00 C ATOM 204 O GLU A 15 0.605 -1.581 4.157 1.00 0.00 O ATOM 205 CB GLU A 15 -2.448 0.164 3.142 1.00 0.00 C ATOM 206 CG GLU A 15 -1.728 1.124 2.157 1.00 0.00 C ATOM 207 CD GLU A 15 -2.648 2.299 1.759 1.00 0.00 C ATOM 208 OE1 GLU A 15 -3.827 2.284 2.098 1.00 0.00 O ATOM 209 OE2 GLU A 15 -2.084 3.160 1.118 1.00 0.00 O ATOM 0 H GLU A 15 -3.622 -1.226 4.448 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.375 -1.647 2.694 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.389 -0.140 2.684 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.698 0.731 4.039 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.819 1.509 2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.425 0.576 1.265 1.00 0.00 H new ATOM 216 N GLY A 16 -0.464 -0.111 5.405 1.00 0.00 N ATOM 217 CA GLY A 16 0.709 0.146 6.316 1.00 0.00 C ATOM 218 C GLY A 16 1.297 -1.180 6.798 1.00 0.00 C ATOM 219 O GLY A 16 2.468 -1.434 6.603 1.00 0.00 O ATOM 0 H GLY A 16 -1.298 0.428 5.639 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.470 0.721 5.789 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.392 0.745 7.170 1.00 0.00 H new ATOM 223 N GLN A 17 0.464 -1.977 7.411 1.00 0.00 N ATOM 224 CA GLN A 17 0.870 -3.323 7.947 1.00 0.00 C ATOM 225 C GLN A 17 1.667 -4.200 6.946 1.00 0.00 C ATOM 226 O GLN A 17 2.614 -4.863 7.322 1.00 0.00 O ATOM 227 CB GLN A 17 -0.440 -4.023 8.417 1.00 0.00 C ATOM 228 CG GLN A 17 -0.908 -3.387 9.780 1.00 0.00 C ATOM 229 CD GLN A 17 -0.059 -3.846 10.965 1.00 0.00 C ATOM 230 OE1 GLN A 17 1.154 -3.845 10.952 1.00 0.00 O ATOM 231 NE2 GLN A 17 -0.617 -4.259 12.043 1.00 0.00 N ATOM 0 H GLN A 17 -0.517 -1.748 7.571 1.00 0.00 H new ATOM 0 HA GLN A 17 1.571 -3.182 8.769 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.218 -3.909 7.663 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.271 -5.093 8.540 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.862 -2.301 9.704 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.950 -3.650 9.961 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.634 -4.283 12.114 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.044 -4.564 12.830 1.00 0.00 H new ATOM 240 N ALA A 18 1.253 -4.183 5.713 1.00 0.00 N ATOM 241 CA ALA A 18 1.916 -4.965 4.628 1.00 0.00 C ATOM 242 C ALA A 18 3.103 -4.197 3.960 1.00 0.00 C ATOM 243 O ALA A 18 4.035 -4.773 3.436 1.00 0.00 O ATOM 244 CB ALA A 18 0.793 -5.304 3.628 1.00 0.00 C ATOM 0 H ALA A 18 0.450 -3.638 5.398 1.00 0.00 H new ATOM 0 HA ALA A 18 2.385 -5.866 5.024 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.205 -5.880 2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.023 -5.890 4.130 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.355 -4.382 3.246 1.00 0.00 H new ATOM 250 N ALA A 19 3.026 -2.899 3.996 1.00 0.00 N ATOM 251 CA ALA A 19 4.085 -2.029 3.400 1.00 0.00 C ATOM 252 C ALA A 19 5.323 -1.738 4.303 1.00 0.00 C ATOM 253 O ALA A 19 6.435 -1.767 3.808 1.00 0.00 O ATOM 254 CB ALA A 19 3.349 -0.735 2.985 1.00 0.00 C ATOM 0 H ALA A 19 2.254 -2.388 4.424 1.00 0.00 H new ATOM 0 HA ALA A 19 4.547 -2.551 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.059 -0.040 2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.570 -0.975 2.261 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.897 -0.275 3.864 1.00 0.00 H new ATOM 260 N LYS A 20 5.138 -1.455 5.570 1.00 0.00 N ATOM 261 CA LYS A 20 6.310 -1.163 6.486 1.00 0.00 C ATOM 262 C LYS A 20 7.654 -1.889 6.160 1.00 0.00 C ATOM 263 O LYS A 20 8.629 -1.213 5.895 1.00 0.00 O ATOM 264 CB LYS A 20 5.853 -1.459 7.967 1.00 0.00 C ATOM 265 CG LYS A 20 5.017 -2.733 8.110 1.00 0.00 C ATOM 266 CD LYS A 20 4.985 -3.111 9.635 1.00 0.00 C ATOM 267 CE LYS A 20 4.111 -4.338 9.894 1.00 0.00 C ATOM 268 NZ LYS A 20 4.641 -5.375 8.991 1.00 0.00 N ATOM 0 H LYS A 20 4.224 -1.411 6.021 1.00 0.00 H new ATOM 0 HA LYS A 20 6.561 -0.114 6.330 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.736 -1.541 8.601 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.274 -0.612 8.335 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.007 -2.572 7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.450 -3.543 7.524 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.999 -3.306 9.983 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.607 -2.267 10.212 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.170 -4.653 10.936 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.062 -4.128 9.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.633 -6.295 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.049 -5.428 8.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.616 -5.135 8.721 1.00 0.00 H new ATOM 282 N GLU A 21 7.723 -3.195 6.174 1.00 0.00 N ATOM 283 CA GLU A 21 9.030 -3.878 5.848 1.00 0.00 C ATOM 284 C GLU A 21 9.667 -3.362 4.540 1.00 0.00 C ATOM 285 O GLU A 21 10.829 -3.017 4.485 1.00 0.00 O ATOM 286 CB GLU A 21 8.819 -5.406 5.700 1.00 0.00 C ATOM 287 CG GLU A 21 8.550 -6.093 7.081 1.00 0.00 C ATOM 288 CD GLU A 21 7.259 -5.646 7.702 1.00 0.00 C ATOM 289 OE1 GLU A 21 6.272 -5.640 6.997 1.00 0.00 O ATOM 290 OE2 GLU A 21 7.250 -5.316 8.870 1.00 0.00 O ATOM 0 H GLU A 21 6.947 -3.819 6.393 1.00 0.00 H new ATOM 0 HA GLU A 21 9.701 -3.651 6.676 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.979 -5.594 5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.700 -5.851 5.238 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.530 -7.175 6.948 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.373 -5.871 7.760 1.00 0.00 H new