USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -3.31 K(o=-3.3,f=-6.1!) USER MOD Single : A 18 SER OG : rot 180:sc= -3.54! USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -0.901 -7.039 0.055 1.00 0.00 N ATOM 110 CA ILE A 7 -1.383 -5.752 -0.504 1.00 0.00 C ATOM 111 C ILE A 7 -0.474 -4.631 0.021 1.00 0.00 C ATOM 112 O ILE A 7 -0.618 -4.134 1.120 1.00 0.00 O ATOM 113 CB ILE A 7 -2.851 -5.623 -0.040 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.660 -4.908 -1.124 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.961 -4.833 1.265 1.00 0.00 C ATOM 116 CD1 ILE A 7 -3.257 -3.434 -1.175 1.00 0.00 C ATOM 0 HA ILE A 7 -1.347 -5.694 -1.592 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.240 -6.626 0.133 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.485 -5.377 -2.092 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.726 -4.997 -0.915 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.008 -4.763 1.561 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.397 -5.341 2.047 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.557 -3.831 1.119 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.834 -2.926 -1.948 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.455 -2.969 -0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.194 -3.355 -1.405 1.00 0.00 H new ATOM 128 N ARG A 8 0.500 -4.254 -0.762 1.00 0.00 N ATOM 129 CA ARG A 8 1.450 -3.193 -0.318 1.00 0.00 C ATOM 130 C ARG A 8 0.877 -1.807 -0.605 1.00 0.00 C ATOM 131 O ARG A 8 1.598 -0.893 -0.958 1.00 0.00 O ATOM 132 CB ARG A 8 2.717 -3.434 -1.141 1.00 0.00 C ATOM 133 CG ARG A 8 2.370 -3.428 -2.632 1.00 0.00 C ATOM 134 CD ARG A 8 3.637 -3.175 -3.450 1.00 0.00 C ATOM 135 NE ARG A 8 3.960 -4.488 -4.074 1.00 0.00 N ATOM 136 CZ ARG A 8 3.519 -4.769 -5.269 1.00 0.00 C ATOM 137 NH1 ARG A 8 2.324 -4.389 -5.629 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.271 -5.434 -6.104 1.00 0.00 N ATOM 0 H ARG A 8 0.679 -4.635 -1.691 1.00 0.00 H new ATOM 0 HA ARG A 8 1.643 -3.234 0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.455 -2.661 -0.926 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.166 -4.388 -0.866 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.925 -4.382 -2.916 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.629 -2.656 -2.841 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.472 -2.408 -4.207 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.453 -2.827 -2.817 1.00 0.00 H new ATOM 0 HE ARG A 8 4.526 -5.168 -3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.735 -3.872 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.979 -4.609 -6.563 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.204 -5.734 -5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.925 -5.653 -7.038 1.00 0.00 H new ATOM 152 N CYS A 9 -0.411 -1.644 -0.453 1.00 0.00 N ATOM 153 CA CYS A 9 -1.033 -0.316 -0.717 1.00 0.00 C ATOM 154 C CYS A 9 -0.387 0.330 -1.936 1.00 0.00 C ATOM 155 O CYS A 9 0.505 1.142 -1.820 1.00 0.00 O ATOM 156 CB CYS A 9 -0.762 0.512 0.539 1.00 0.00 C ATOM 157 SG CYS A 9 -1.139 2.252 0.210 1.00 0.00 S ATOM 0 H CYS A 9 -1.058 -2.375 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.100 -0.394 -0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.371 0.147 1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.280 0.405 0.840 1.00 0.00 H new ATOM 162 N TRP A 10 -0.831 -0.028 -3.102 1.00 0.00 N ATOM 163 CA TRP A 10 -0.244 0.570 -4.329 1.00 0.00 C ATOM 164 C TRP A 10 -0.071 2.082 -4.133 1.00 0.00 C ATOM 165 O TRP A 10 0.792 2.705 -4.722 1.00 0.00 O ATOM 166 CB TRP A 10 -1.270 0.270 -5.427 1.00 0.00 C ATOM 167 CG TRP A 10 -2.428 1.205 -5.292 1.00 0.00 C ATOM 168 CD1 TRP A 10 -2.377 2.524 -5.559 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.789 0.930 -4.855 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.612 3.082 -5.321 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.520 2.141 -4.887 1.00 0.00 C ATOM 172 CE3 TRP A 10 -4.456 -0.235 -4.441 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.861 2.197 -4.521 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -5.811 -0.183 -4.069 1.00 0.00 C ATOM 175 CH2 TRP A 10 -6.509 1.033 -4.110 1.00 0.00 C ATOM 0 H TRP A 10 -1.574 -0.708 -3.261 1.00 0.00 H new ATOM 0 HA TRP A 10 0.740 0.170 -4.574 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.811 0.381 -6.409 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.611 -0.762 -5.350 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.505 3.059 -5.905 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.829 4.070 -5.450 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.925 -1.175 -4.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.396 3.135 -4.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.316 -1.083 -3.750 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.550 1.068 -3.823 1.00 0.00 H new ATOM 186 N ALA A 11 -0.902 2.675 -3.315 1.00 0.00 N ATOM 187 CA ALA A 11 -0.811 4.145 -3.080 1.00 0.00 C ATOM 188 C ALA A 11 0.404 4.473 -2.205 1.00 0.00 C ATOM 189 O ALA A 11 0.792 5.616 -2.065 1.00 0.00 O ATOM 190 CB ALA A 11 -2.117 4.501 -2.363 1.00 0.00 C ATOM 0 H ALA A 11 -1.643 2.201 -2.798 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.684 4.710 -4.003 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.135 5.570 -2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.963 4.243 -2.999 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.183 3.944 -1.429 1.00 0.00 H new ATOM 196 N CYS A 12 1.009 3.476 -1.620 1.00 0.00 N ATOM 197 CA CYS A 12 2.203 3.718 -0.761 1.00 0.00 C ATOM 198 C CYS A 12 3.363 2.826 -1.212 1.00 0.00 C ATOM 199 O CYS A 12 4.290 3.276 -1.855 1.00 0.00 O ATOM 200 CB CYS A 12 1.756 3.345 0.653 1.00 0.00 C ATOM 201 SG CYS A 12 0.445 4.471 1.189 1.00 0.00 S ATOM 0 H CYS A 12 0.726 2.499 -1.700 1.00 0.00 H new ATOM 0 HA CYS A 12 2.553 4.749 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.397 2.316 0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.601 3.401 1.339 1.00 0.00 H new ATOM 206 N GLY A 13 3.316 1.560 -0.889 1.00 0.00 N ATOM 207 CA GLY A 13 4.414 0.644 -1.312 1.00 0.00 C ATOM 208 C GLY A 13 4.753 -0.330 -0.182 1.00 0.00 C ATOM 209 O GLY A 13 5.446 -1.308 -0.384 1.00 0.00 O ATOM 0 H GLY A 13 2.567 1.123 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.113 0.090 -2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.298 1.223 -1.580 1.00 0.00 H new ATOM 213 N LYS A 14 4.281 -0.075 1.008 1.00 0.00 N ATOM 214 CA LYS A 14 4.592 -0.995 2.142 1.00 0.00 C ATOM 215 C LYS A 14 3.412 -1.936 2.413 1.00 0.00 C ATOM 216 O LYS A 14 2.268 -1.594 2.194 1.00 0.00 O ATOM 217 CB LYS A 14 4.834 -0.076 3.340 1.00 0.00 C ATOM 218 CG LYS A 14 5.803 -0.752 4.311 1.00 0.00 C ATOM 219 CD LYS A 14 5.423 -0.387 5.746 1.00 0.00 C ATOM 220 CE LYS A 14 6.164 0.887 6.161 1.00 0.00 C ATOM 221 NZ LYS A 14 5.093 1.849 6.543 1.00 0.00 N ATOM 0 H LYS A 14 3.696 0.726 1.245 1.00 0.00 H new ATOM 0 HA LYS A 14 5.453 -1.629 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.244 0.877 3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.891 0.141 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.772 -1.834 4.179 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.825 -0.435 4.102 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.346 -0.235 5.821 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.677 -1.205 6.420 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.839 0.697 6.995 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.770 1.276 5.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.524 2.748 6.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.470 2.016 5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.537 1.455 7.329 1.00 0.00 H new ATOM 235 N GLU A 15 3.688 -3.124 2.886 1.00 0.00 N ATOM 236 CA GLU A 15 2.589 -4.092 3.170 1.00 0.00 C ATOM 237 C GLU A 15 2.001 -3.840 4.560 1.00 0.00 C ATOM 238 O GLU A 15 2.670 -3.357 5.452 1.00 0.00 O ATOM 239 CB GLU A 15 3.250 -5.469 3.109 1.00 0.00 C ATOM 240 CG GLU A 15 3.704 -5.754 1.676 1.00 0.00 C ATOM 241 CD GLU A 15 5.131 -6.305 1.691 1.00 0.00 C ATOM 242 OE1 GLU A 15 5.311 -7.417 2.158 1.00 0.00 O ATOM 243 OE2 GLU A 15 6.020 -5.603 1.237 1.00 0.00 O ATOM 0 H GLU A 15 4.628 -3.465 3.088 1.00 0.00 H new ATOM 0 HA GLU A 15 1.767 -4.001 2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.103 -5.505 3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.549 -6.236 3.439 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.031 -6.471 1.206 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.662 -4.841 1.082 1.00 0.00 H new ATOM 250 N GLY A 16 0.751 -4.163 4.749 1.00 0.00 N ATOM 251 CA GLY A 16 0.114 -3.944 6.078 1.00 0.00 C ATOM 252 C GLY A 16 -1.157 -3.113 5.899 1.00 0.00 C ATOM 253 O GLY A 16 -2.025 -3.092 6.749 1.00 0.00 O ATOM 0 H GLY A 16 0.142 -4.570 4.039 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.126 -4.901 6.541 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.806 -3.431 6.746 1.00 0.00 H new ATOM 257 N HIS A 17 -1.274 -2.426 4.795 1.00 0.00 N ATOM 258 CA HIS A 17 -2.490 -1.595 4.559 1.00 0.00 C ATOM 259 C HIS A 17 -2.735 -1.434 3.060 1.00 0.00 C ATOM 260 O HIS A 17 -1.879 -1.715 2.245 1.00 0.00 O ATOM 261 CB HIS A 17 -2.176 -0.240 5.190 1.00 0.00 C ATOM 262 CG HIS A 17 -1.033 0.401 4.450 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.265 -0.076 4.546 1.00 0.00 N ATOM 264 CD2 HIS A 17 -0.974 1.479 3.598 1.00 0.00 C ATOM 265 CE1 HIS A 17 1.042 0.703 3.773 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.338 1.667 3.172 1.00 0.00 N ATOM 0 H HIS A 17 -0.581 -2.404 4.047 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.385 -2.048 4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.055 0.404 5.153 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.918 -0.367 6.241 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.574 -0.873 5.102 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.817 2.087 3.304 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.106 0.566 3.652 1.00 0.00 H new ATOM 274 N SER A 18 -3.896 -0.973 2.691 1.00 0.00 N ATOM 275 CA SER A 18 -4.197 -0.781 1.248 1.00 0.00 C ATOM 276 C SER A 18 -4.396 0.706 0.957 1.00 0.00 C ATOM 277 O SER A 18 -4.788 1.467 1.819 1.00 0.00 O ATOM 278 CB SER A 18 -5.492 -1.554 1.004 1.00 0.00 C ATOM 279 OG SER A 18 -5.187 -2.924 0.785 1.00 0.00 O ATOM 0 H SER A 18 -4.651 -0.720 3.329 1.00 0.00 H new ATOM 0 HA SER A 18 -3.391 -1.132 0.603 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.158 -1.450 1.861 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.017 -1.144 0.141 1.00 0.00 H new ATOM 0 HG SER A 18 -6.016 -3.423 0.630 1.00 0.00 H new ATOM 285 N ALA A 19 -4.125 1.126 -0.246 1.00 0.00 N ATOM 286 CA ALA A 19 -4.298 2.566 -0.590 1.00 0.00 C ATOM 287 C ALA A 19 -5.584 3.114 0.038 1.00 0.00 C ATOM 288 O ALA A 19 -5.622 4.227 0.522 1.00 0.00 O ATOM 289 CB ALA A 19 -4.391 2.584 -2.111 1.00 0.00 C ATOM 0 H ALA A 19 -3.791 0.535 -1.007 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.483 3.186 -0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.520 3.610 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.476 2.171 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.243 1.984 -2.431 1.00 0.00 H new ATOM 295 N ARG A 20 -6.636 2.340 0.039 1.00 0.00 N ATOM 296 CA ARG A 20 -7.913 2.821 0.642 1.00 0.00 C ATOM 297 C ARG A 20 -7.635 3.531 1.971 1.00 0.00 C ATOM 298 O ARG A 20 -8.367 4.409 2.382 1.00 0.00 O ATOM 299 CB ARG A 20 -8.740 1.557 0.873 1.00 0.00 C ATOM 300 CG ARG A 20 -7.894 0.522 1.619 1.00 0.00 C ATOM 301 CD ARG A 20 -8.781 -0.647 2.056 1.00 0.00 C ATOM 302 NE ARG A 20 -8.861 -0.533 3.537 1.00 0.00 N ATOM 303 CZ ARG A 20 -10.011 -0.662 4.140 1.00 0.00 C ATOM 304 NH1 ARG A 20 -10.818 -1.630 3.805 1.00 0.00 N ATOM 305 NH2 ARG A 20 -10.355 0.180 5.076 1.00 0.00 N ATOM 0 H ARG A 20 -6.667 1.398 -0.351 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.430 3.536 0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.634 1.795 1.449 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.075 1.149 -0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.091 0.162 0.976 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.424 0.980 2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.769 -0.585 1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.351 -1.603 1.756 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.017 -0.354 4.081 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.550 -2.286 3.072 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.717 -1.731 4.276 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.725 0.939 5.336 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.254 0.079 5.547 1.00 0.00 H new ATOM 319 N GLN A 21 -6.580 3.158 2.642 1.00 0.00 N ATOM 320 CA GLN A 21 -6.249 3.811 3.943 1.00 0.00 C ATOM 321 C GLN A 21 -4.789 4.267 3.939 1.00 0.00 C ATOM 322 O GLN A 21 -4.216 4.563 4.968 1.00 0.00 O ATOM 323 CB GLN A 21 -6.469 2.727 5.000 1.00 0.00 C ATOM 324 CG GLN A 21 -7.136 3.344 6.230 1.00 0.00 C ATOM 325 CD GLN A 21 -7.418 2.249 7.261 1.00 0.00 C ATOM 326 OE1 GLN A 21 -7.422 1.078 6.936 1.00 0.00 O ATOM 327 NE2 GLN A 21 -7.656 2.582 8.500 1.00 0.00 N ATOM 0 H GLN A 21 -5.931 2.428 2.346 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.861 4.692 4.133 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.093 1.931 4.595 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.516 2.276 5.277 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.490 4.108 6.663 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.065 3.837 5.944 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.653 3.565 8.774 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.845 1.860 9.195 1.00 0.00 H new ATOM 336 N CYS A 22 -4.182 4.321 2.784 1.00 0.00 N ATOM 337 CA CYS A 22 -2.758 4.750 2.702 1.00 0.00 C ATOM 338 C CYS A 22 -2.487 5.929 3.643 1.00 0.00 C ATOM 339 O CYS A 22 -3.189 6.920 3.637 1.00 0.00 O ATOM 340 CB CYS A 22 -2.562 5.176 1.247 1.00 0.00 C ATOM 341 SG CYS A 22 -0.984 4.535 0.639 1.00 0.00 S ATOM 0 H CYS A 22 -4.614 4.085 1.891 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.076 3.953 2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.380 4.800 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.579 6.263 1.170 1.00 0.00 H new