USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -98:sc= 0.978 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -58:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.298 -3.617 -1.457 1.00 0.00 N ATOM 88 CA VAL A 8 -5.504 -4.981 -2.021 1.00 0.00 C ATOM 89 C VAL A 8 -4.972 -6.029 -1.041 1.00 0.00 C ATOM 90 O VAL A 8 -4.350 -5.707 -0.050 1.00 0.00 O ATOM 91 CB VAL A 8 -4.759 -5.100 -3.352 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.375 -4.136 -4.368 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.284 -4.744 -3.142 1.00 0.00 C ATOM 0 HA VAL A 8 -6.569 -5.148 -2.184 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.839 -6.121 -3.725 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.845 -4.220 -5.317 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.426 -4.386 -4.516 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.294 -3.115 -3.996 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.751 -4.828 -4.089 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.206 -3.722 -2.771 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.844 -5.428 -2.416 1.00 0.00 H new ATOM 103 N ALA A 9 -5.215 -7.283 -1.314 1.00 0.00 N ATOM 104 CA ALA A 9 -4.724 -8.352 -0.398 1.00 0.00 C ATOM 105 C ALA A 9 -3.195 -8.336 -0.366 1.00 0.00 C ATOM 106 O ALA A 9 -2.543 -8.253 -1.390 1.00 0.00 O ATOM 107 CB ALA A 9 -5.209 -9.714 -0.901 1.00 0.00 C ATOM 0 H ALA A 9 -5.731 -7.612 -2.130 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.109 -8.175 0.606 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.851 -10.497 -0.233 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.299 -9.726 -0.924 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.823 -9.890 -1.905 1.00 0.00 H new ATOM 113 N GLY A 10 -2.614 -8.414 0.800 1.00 0.00 N ATOM 114 CA GLY A 10 -1.127 -8.403 0.894 1.00 0.00 C ATOM 115 C GLY A 10 -0.613 -6.974 0.710 1.00 0.00 C ATOM 116 O GLY A 10 0.488 -6.756 0.245 1.00 0.00 O ATOM 0 H GLY A 10 -3.105 -8.485 1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.811 -8.793 1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.699 -9.055 0.133 1.00 0.00 H new ATOM 120 N TYR A 11 -1.403 -5.997 1.067 1.00 0.00 N ATOM 121 CA TYR A 11 -0.956 -4.584 0.911 1.00 0.00 C ATOM 122 C TYR A 11 -1.031 -3.872 2.265 1.00 0.00 C ATOM 123 O TYR A 11 -2.098 -3.613 2.784 1.00 0.00 O ATOM 124 CB TYR A 11 -1.864 -3.868 -0.090 1.00 0.00 C ATOM 125 CG TYR A 11 -1.043 -3.415 -1.274 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.650 -4.338 -2.249 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.673 -2.068 -1.394 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.111 -3.918 -3.345 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.089 -1.648 -2.490 1.00 0.00 C ATOM 130 CZ TYR A 11 0.481 -2.573 -3.467 1.00 0.00 C ATOM 131 OH TYR A 11 1.234 -2.158 -4.547 1.00 0.00 O ATOM 0 H TYR A 11 -2.337 -6.117 1.459 1.00 0.00 H new ATOM 0 HA TYR A 11 0.071 -4.567 0.547 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.660 -4.536 -0.419 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.343 -3.011 0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.934 -5.376 -2.155 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.976 -1.355 -0.641 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.413 -4.631 -4.097 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.375 -0.611 -2.583 1.00 0.00 H new ATOM 0 HH TYR A 11 1.402 -1.195 -4.478 1.00 0.00 H new ATOM 141 N MET A 12 0.098 -3.555 2.841 1.00 0.00 N ATOM 142 CA MET A 12 0.094 -2.863 4.161 1.00 0.00 C ATOM 143 C MET A 12 -0.686 -1.550 4.051 1.00 0.00 C ATOM 144 O MET A 12 -0.821 -0.985 2.982 1.00 0.00 O ATOM 145 CB MET A 12 1.533 -2.565 4.585 1.00 0.00 C ATOM 146 CG MET A 12 2.026 -3.663 5.531 1.00 0.00 C ATOM 147 SD MET A 12 2.517 -2.923 7.107 1.00 0.00 S ATOM 148 CE MET A 12 1.574 -4.030 8.184 1.00 0.00 C ATOM 0 H MET A 12 1.022 -3.746 2.454 1.00 0.00 H new ATOM 0 HA MET A 12 -0.380 -3.505 4.904 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.178 -2.510 3.708 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.584 -1.595 5.079 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.239 -4.400 5.692 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.870 -4.190 5.086 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.734 -3.748 9.225 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.513 -3.953 7.946 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.906 -5.057 8.031 1.00 0.00 H new ATOM 158 N ARG A 13 -1.197 -1.060 5.146 1.00 0.00 N ATOM 159 CA ARG A 13 -1.964 0.217 5.107 1.00 0.00 C ATOM 160 C ARG A 13 -1.149 1.317 5.787 1.00 0.00 C ATOM 161 O ARG A 13 -0.395 1.068 6.706 1.00 0.00 O ATOM 162 CB ARG A 13 -3.296 0.040 5.846 1.00 0.00 C ATOM 163 CG ARG A 13 -3.783 -1.405 5.702 1.00 0.00 C ATOM 164 CD ARG A 13 -4.277 -1.639 4.273 1.00 0.00 C ATOM 165 NE ARG A 13 -5.161 -2.841 4.248 1.00 0.00 N ATOM 166 CZ ARG A 13 -5.814 -3.150 3.160 1.00 0.00 C ATOM 167 NH1 ARG A 13 -6.458 -2.226 2.501 1.00 0.00 N ATOM 168 NH2 ARG A 13 -5.823 -4.382 2.737 1.00 0.00 N ATOM 0 H ARG A 13 -1.117 -1.489 6.068 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.159 0.492 4.070 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.173 0.288 6.900 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.040 0.726 5.442 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.974 -2.097 5.936 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.586 -1.601 6.412 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.822 -0.765 3.917 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.430 -1.782 3.602 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.255 -3.422 5.081 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.451 -1.262 2.836 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.968 -2.467 1.651 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.321 -5.103 3.255 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.332 -4.626 1.888 1.00 0.00 H new ATOM 182 N THR A 14 -1.293 2.536 5.344 1.00 0.00 N ATOM 183 CA THR A 14 -0.522 3.648 5.968 1.00 0.00 C ATOM 184 C THR A 14 -1.437 4.861 6.161 1.00 0.00 C ATOM 185 O THR A 14 -2.367 5.062 5.405 1.00 0.00 O ATOM 186 CB THR A 14 0.649 4.030 5.060 1.00 0.00 C ATOM 187 OG1 THR A 14 0.197 4.946 4.071 1.00 0.00 O ATOM 188 CG2 THR A 14 1.198 2.774 4.381 1.00 0.00 C ATOM 0 H THR A 14 -1.910 2.809 4.579 1.00 0.00 H new ATOM 0 HA THR A 14 -0.140 3.325 6.936 1.00 0.00 H new ATOM 0 HB THR A 14 1.437 4.494 5.654 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.004 4.462 3.241 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.032 3.045 3.734 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.541 2.071 5.140 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.412 2.310 3.785 1.00 0.00 H new ATOM 196 N PRO A 15 -1.137 5.638 7.170 1.00 0.00 N ATOM 197 CA PRO A 15 -1.910 6.848 7.497 1.00 0.00 C ATOM 198 C PRO A 15 -1.528 7.993 6.554 1.00 0.00 C ATOM 199 O PRO A 15 -2.255 8.956 6.403 1.00 0.00 O ATOM 200 CB PRO A 15 -1.494 7.163 8.936 1.00 0.00 C ATOM 201 CG PRO A 15 -0.121 6.481 9.151 1.00 0.00 C ATOM 202 CD PRO A 15 -0.003 5.381 8.079 1.00 0.00 C ATOM 0 HA PRO A 15 -2.986 6.713 7.392 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.422 8.239 9.093 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.231 6.786 9.645 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.690 7.203 9.056 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.052 6.055 10.152 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.950 5.438 7.553 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.064 4.386 8.521 1.00 0.00 H new ATOM 210 N ASP A 16 -0.393 7.896 5.918 1.00 0.00 N ATOM 211 CA ASP A 16 0.034 8.977 4.985 1.00 0.00 C ATOM 212 C ASP A 16 -1.076 9.235 3.964 1.00 0.00 C ATOM 213 O ASP A 16 -1.782 10.221 4.036 1.00 0.00 O ATOM 214 CB ASP A 16 1.309 8.548 4.256 1.00 0.00 C ATOM 215 CG ASP A 16 2.460 8.442 5.258 1.00 0.00 C ATOM 216 OD1 ASP A 16 2.651 9.381 6.011 1.00 0.00 O ATOM 217 OD2 ASP A 16 3.131 7.422 5.253 1.00 0.00 O ATOM 0 H ASP A 16 0.257 7.115 6.004 1.00 0.00 H new ATOM 0 HA ASP A 16 0.229 9.889 5.549 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.153 7.589 3.763 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.556 9.270 3.478 1.00 0.00 H new ATOM 222 N GLY A 17 -1.236 8.355 3.012 1.00 0.00 N ATOM 223 CA GLY A 17 -2.299 8.551 1.988 1.00 0.00 C ATOM 224 C GLY A 17 -2.034 7.635 0.791 1.00 0.00 C ATOM 225 O GLY A 17 -2.195 8.025 -0.348 1.00 0.00 O ATOM 0 H GLY A 17 -0.676 7.510 2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.277 8.331 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.319 9.592 1.665 1.00 0.00 H new ATOM 229 N ARG A 18 -1.625 6.421 1.039 1.00 0.00 N ATOM 230 CA ARG A 18 -1.350 5.482 -0.084 1.00 0.00 C ATOM 231 C ARG A 18 -1.044 4.091 0.476 1.00 0.00 C ATOM 232 O ARG A 18 -0.428 3.951 1.514 1.00 0.00 O ATOM 233 CB ARG A 18 -0.147 5.987 -0.886 1.00 0.00 C ATOM 234 CG ARG A 18 1.110 5.924 -0.017 1.00 0.00 C ATOM 235 CD ARG A 18 2.210 6.779 -0.647 1.00 0.00 C ATOM 236 NE ARG A 18 2.492 6.291 -2.026 1.00 0.00 N ATOM 237 CZ ARG A 18 3.561 6.695 -2.657 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.521 7.785 -3.372 1.00 0.00 N ATOM 239 NH2 ARG A 18 4.667 6.009 -2.571 1.00 0.00 N ATOM 0 H ARG A 18 -1.469 6.039 1.972 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.223 5.426 -0.734 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.013 5.380 -1.782 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.322 7.011 -1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.888 6.282 0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.447 4.892 0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.901 7.824 -0.676 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.115 6.731 -0.041 1.00 0.00 H new ATOM 0 HE ARG A 18 1.849 5.641 -2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.655 8.320 -3.438 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.355 8.102 -3.866 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.696 5.157 -2.011 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.502 6.324 -3.064 1.00 0.00 H new ATOM 253 N CYS A 19 -1.472 3.061 -0.202 1.00 0.00 N ATOM 254 CA CYS A 19 -1.208 1.681 0.296 1.00 0.00 C ATOM 255 C CYS A 19 0.186 1.234 -0.150 1.00 0.00 C ATOM 256 O CYS A 19 0.684 1.649 -1.179 1.00 0.00 O ATOM 257 CB CYS A 19 -2.254 0.721 -0.278 1.00 0.00 C ATOM 258 SG CYS A 19 -3.907 1.436 -0.076 1.00 0.00 S ATOM 0 H CYS A 19 -1.992 3.115 -1.078 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.263 1.674 1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.053 0.536 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.198 -0.241 0.231 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.795 0.622 -0.565 1.00 0.00 H new ATOM 263 N LYS A 20 0.820 0.389 0.616 1.00 0.00 N ATOM 264 CA LYS A 20 2.180 -0.088 0.236 1.00 0.00 C ATOM 265 C LYS A 20 2.193 -1.619 0.213 1.00 0.00 C ATOM 266 O LYS A 20 1.458 -2.256 0.942 1.00 0.00 O ATOM 267 CB LYS A 20 3.203 0.415 1.257 1.00 0.00 C ATOM 268 CG LYS A 20 3.605 1.850 0.914 1.00 0.00 C ATOM 269 CD LYS A 20 4.980 1.851 0.243 1.00 0.00 C ATOM 270 CE LYS A 20 4.898 2.591 -1.093 1.00 0.00 C ATOM 271 NZ LYS A 20 5.792 1.930 -2.085 1.00 0.00 N ATOM 0 H LYS A 20 0.455 0.008 1.489 1.00 0.00 H new ATOM 0 HA LYS A 20 2.436 0.294 -0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.780 0.375 2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.082 -0.230 1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.865 2.297 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.630 2.458 1.819 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.712 2.331 0.892 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.319 0.827 0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.871 2.592 -1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.190 3.633 -0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.736 2.434 -2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.772 1.951 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.493 0.943 -2.218 1.00 0.00 H new ATOM 285 N PRO A 21 3.033 -2.165 -0.628 1.00 0.00 N ATOM 286 CA PRO A 21 3.173 -3.624 -0.778 1.00 0.00 C ATOM 287 C PRO A 21 4.007 -4.199 0.372 1.00 0.00 C ATOM 288 O PRO A 21 5.070 -3.704 0.686 1.00 0.00 O ATOM 289 CB PRO A 21 3.902 -3.779 -2.115 1.00 0.00 C ATOM 290 CG PRO A 21 4.630 -2.438 -2.374 1.00 0.00 C ATOM 291 CD PRO A 21 3.922 -1.378 -1.508 1.00 0.00 C ATOM 0 HA PRO A 21 2.220 -4.153 -0.756 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.612 -4.605 -2.077 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.198 -4.000 -2.918 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.685 -2.513 -2.110 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.584 -2.170 -3.429 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.638 -0.793 -0.931 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.356 -0.676 -2.121 1.00 0.00 H new ATOM 299 N THR A 22 3.532 -5.241 0.997 1.00 0.00 N ATOM 300 CA THR A 22 4.299 -5.843 2.124 1.00 0.00 C ATOM 301 C THR A 22 5.301 -6.859 1.573 1.00 0.00 C ATOM 302 O THR A 22 5.364 -7.988 2.020 1.00 0.00 O ATOM 303 CB THR A 22 3.331 -6.546 3.081 1.00 0.00 C ATOM 304 OG1 THR A 22 4.072 -7.207 4.097 1.00 0.00 O ATOM 305 CG2 THR A 22 2.496 -7.567 2.309 1.00 0.00 C ATOM 0 H THR A 22 2.648 -5.701 0.777 1.00 0.00 H new ATOM 0 HA THR A 22 4.835 -5.059 2.660 1.00 0.00 H new ATOM 0 HB THR A 22 2.668 -5.809 3.534 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.694 -7.843 3.687 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.808 -8.066 2.992 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.928 -7.058 1.530 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.155 -8.306 1.854 1.00 0.00 H new