USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 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 154:sc= -0.427 (180deg=-1.45!) USER MOD Single : A 14 THR OG1 : rot 139:sc= 1.26 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.404 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0193 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.728 -3.128 -0.182 1.00 0.63 N ATOM 88 CA VAL A 8 -7.118 -4.464 -0.608 1.00 0.60 C ATOM 89 C VAL A 8 -6.199 -5.507 0.036 1.00 0.39 C ATOM 90 O VAL A 8 -5.088 -5.178 0.459 1.00 0.36 O ATOM 91 CB VAL A 8 -7.058 -4.589 -2.144 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.701 -5.883 -2.617 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.729 -3.393 -2.800 1.00 1.26 C ATOM 0 HA VAL A 8 -8.145 -4.641 -0.288 1.00 0.60 H new ATOM 0 HB VAL A 8 -6.009 -4.608 -2.438 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.643 -5.942 -3.704 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -7.176 -6.732 -2.179 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.746 -5.904 -2.308 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.678 -3.496 -3.884 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.772 -3.345 -2.489 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.218 -2.479 -2.498 1.00 1.26 H new ATOM 103 N ALA A 9 -6.664 -6.748 0.122 1.00 0.42 N ATOM 104 CA ALA A 9 -5.897 -7.815 0.759 1.00 0.42 C ATOM 105 C ALA A 9 -4.537 -8.003 0.088 1.00 0.38 C ATOM 106 O ALA A 9 -4.454 -8.401 -1.076 1.00 0.84 O ATOM 107 CB ALA A 9 -6.683 -9.116 0.746 1.00 0.66 C ATOM 0 H ALA A 9 -7.570 -7.042 -0.242 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.719 -7.524 1.794 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -6.096 -9.900 1.225 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.619 -8.981 1.288 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.898 -9.401 -0.284 1.00 0.66 H new ATOM 113 N GLY A 10 -3.477 -7.697 0.828 1.00 0.32 N ATOM 114 CA GLY A 10 -2.134 -7.813 0.294 1.00 0.28 C ATOM 115 C GLY A 10 -1.508 -6.455 0.056 1.00 0.22 C ATOM 116 O GLY A 10 -0.479 -6.348 -0.612 1.00 0.32 O ATOM 0 H GLY A 10 -3.525 -7.369 1.793 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.515 -8.383 0.987 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -2.161 -8.371 -0.642 1.00 0.28 H new ATOM 120 N TYR A 11 -2.133 -5.412 0.597 1.00 0.14 N ATOM 121 CA TYR A 11 -1.642 -4.054 0.413 1.00 0.14 C ATOM 122 C TYR A 11 -1.521 -3.300 1.726 1.00 0.21 C ATOM 123 O TYR A 11 -2.341 -3.455 2.634 1.00 0.35 O ATOM 124 CB TYR A 11 -2.550 -3.278 -0.539 1.00 0.20 C ATOM 125 CG TYR A 11 -2.539 -3.822 -1.943 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.558 -3.451 -2.845 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.522 -4.697 -2.365 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.554 -3.942 -4.135 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.532 -5.195 -3.649 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.492 -4.835 -4.527 1.00 0.38 C ATOM 131 OH TYR A 11 -2.549 -5.311 -5.821 1.00 0.49 O ATOM 0 H TYR A 11 -2.978 -5.483 1.164 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.644 -4.138 -0.017 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.570 -3.299 -0.156 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.238 -2.234 -0.558 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -0.783 -2.766 -2.535 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.297 -4.996 -1.675 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -0.800 -3.612 -4.834 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -4.325 -5.851 -3.977 1.00 0.47 H new ATOM 0 HH TYR A 11 -3.292 -5.944 -5.904 1.00 0.49 H new ATOM 141 N MET A 12 -0.481 -2.490 1.798 1.00 0.28 N ATOM 142 CA MET A 12 -0.293 -1.547 2.883 1.00 0.40 C ATOM 143 C MET A 12 -0.188 -0.154 2.275 1.00 0.34 C ATOM 144 O MET A 12 -0.018 -0.024 1.063 1.00 0.41 O ATOM 145 CB MET A 12 0.945 -1.904 3.723 1.00 0.57 C ATOM 146 CG MET A 12 2.253 -1.963 2.936 1.00 1.09 C ATOM 147 SD MET A 12 2.986 -0.340 2.641 1.00 2.12 S ATOM 148 CE MET A 12 3.202 0.239 4.322 1.00 2.36 C ATOM 0 H MET A 12 0.262 -2.468 1.100 1.00 0.28 H new ATOM 0 HA MET A 12 -1.140 -1.583 3.568 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.050 -1.170 4.522 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.779 -2.871 4.199 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.967 -2.583 3.478 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.071 -2.451 1.978 1.00 1.09 H new ATOM 0 HE1 MET A 12 4.018 0.961 4.356 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.282 0.714 4.664 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.438 -0.605 4.970 1.00 2.36 H new ATOM 158 N ARG A 13 -0.303 0.883 3.078 1.00 0.39 N ATOM 159 CA ARG A 13 -0.397 2.227 2.528 1.00 0.33 C ATOM 160 C ARG A 13 0.549 3.202 3.195 1.00 0.26 C ATOM 161 O ARG A 13 0.922 3.043 4.356 1.00 0.34 O ATOM 162 CB ARG A 13 -1.837 2.725 2.622 1.00 0.41 C ATOM 163 CG ARG A 13 -2.755 2.018 1.646 1.00 0.56 C ATOM 164 CD ARG A 13 -4.109 1.715 2.254 1.00 0.78 C ATOM 165 NE ARG A 13 -4.886 2.919 2.547 1.00 1.46 N ATOM 166 CZ ARG A 13 -5.946 3.305 1.842 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.288 2.647 0.740 1.00 2.82 N ATOM 168 NH2 ARG A 13 -6.633 4.372 2.221 1.00 3.00 N ATOM 0 H ARG A 13 -0.334 0.829 4.096 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.096 2.171 1.482 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.205 2.576 3.637 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.862 3.797 2.429 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -2.887 2.638 0.759 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.289 1.089 1.319 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.675 1.082 1.571 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -3.969 1.147 3.174 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.599 3.496 3.337 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -5.738 1.845 0.433 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.101 2.944 0.200 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -6.349 4.894 3.050 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -7.447 4.672 1.684 1.00 3.00 H new ATOM 182 N THR A 14 0.946 4.210 2.428 1.00 0.20 N ATOM 183 CA THR A 14 1.793 5.278 2.926 1.00 0.24 C ATOM 184 C THR A 14 0.954 6.291 3.710 1.00 0.20 C ATOM 185 O THR A 14 -0.269 6.145 3.801 1.00 0.20 O ATOM 186 CB THR A 14 2.508 5.996 1.758 1.00 0.34 C ATOM 187 OG1 THR A 14 1.545 6.508 0.824 1.00 0.39 O ATOM 188 CG2 THR A 14 3.462 5.054 1.041 1.00 0.50 C ATOM 0 H THR A 14 0.689 4.307 1.446 1.00 0.20 H new ATOM 0 HA THR A 14 2.544 4.840 3.584 1.00 0.24 H new ATOM 0 HB THR A 14 3.083 6.823 2.175 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.820 7.401 0.527 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.952 5.584 0.224 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.215 4.695 1.743 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.905 4.207 0.641 1.00 0.50 H new ATOM 196 N PRO A 15 1.590 7.321 4.308 1.00 0.30 N ATOM 197 CA PRO A 15 0.874 8.432 4.947 1.00 0.35 C ATOM 198 C PRO A 15 -0.126 9.095 3.999 1.00 0.32 C ATOM 199 O PRO A 15 -1.092 9.724 4.432 1.00 0.44 O ATOM 200 CB PRO A 15 1.981 9.427 5.333 1.00 0.50 C ATOM 201 CG PRO A 15 3.209 8.955 4.635 1.00 0.79 C ATOM 202 CD PRO A 15 3.043 7.473 4.446 1.00 0.44 C ATOM 0 HA PRO A 15 0.287 8.089 5.799 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.721 10.440 5.026 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.128 9.449 6.413 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.329 9.458 3.676 1.00 0.79 H new ATOM 0 HG3 PRO A 15 4.100 9.175 5.224 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.572 7.117 3.562 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.429 6.911 5.297 1.00 0.44 H new ATOM 210 N ASP A 16 0.105 8.926 2.697 1.00 0.30 N ATOM 211 CA ASP A 16 -0.762 9.498 1.674 1.00 0.39 C ATOM 212 C ASP A 16 -2.020 8.646 1.526 1.00 0.38 C ATOM 213 O ASP A 16 -3.118 9.159 1.297 1.00 0.58 O ATOM 214 CB ASP A 16 -0.042 9.542 0.318 1.00 0.55 C ATOM 215 CG ASP A 16 1.412 9.953 0.415 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.277 9.072 0.588 1.00 1.95 O ATOM 217 OD2 ASP A 16 1.690 11.169 0.325 1.00 1.82 O ATOM 0 H ASP A 16 0.892 8.393 2.327 1.00 0.30 H new ATOM 0 HA ASP A 16 -1.025 10.511 1.980 1.00 0.39 H new ATOM 0 HB2 ASP A 16 -0.102 8.558 -0.148 1.00 0.55 H new ATOM 0 HB3 ASP A 16 -0.564 10.238 -0.339 1.00 0.55 H new ATOM 222 N GLY A 17 -1.849 7.342 1.687 1.00 0.28 N ATOM 223 CA GLY A 17 -2.932 6.413 1.452 1.00 0.35 C ATOM 224 C GLY A 17 -2.728 5.635 0.166 1.00 0.27 C ATOM 225 O GLY A 17 -3.658 5.018 -0.349 1.00 0.38 O ATOM 0 H GLY A 17 -0.972 6.910 1.978 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.006 5.720 2.290 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.875 6.957 1.404 1.00 0.35 H new ATOM 229 N ARG A 18 -1.500 5.667 -0.344 1.00 0.20 N ATOM 230 CA ARG A 18 -1.151 4.960 -1.570 1.00 0.23 C ATOM 231 C ARG A 18 -0.928 3.484 -1.273 1.00 0.24 C ATOM 232 O ARG A 18 -0.190 3.141 -0.340 1.00 0.33 O ATOM 233 CB ARG A 18 0.106 5.573 -2.192 1.00 0.37 C ATOM 234 CG ARG A 18 -0.092 7.006 -2.668 1.00 0.93 C ATOM 235 CD ARG A 18 1.232 7.696 -2.970 1.00 1.57 C ATOM 236 NE ARG A 18 2.026 6.977 -3.970 1.00 2.09 N ATOM 237 CZ ARG A 18 3.351 7.098 -4.096 1.00 3.01 C ATOM 238 NH1 ARG A 18 4.021 7.916 -3.289 1.00 3.52 N ATOM 239 NH2 ARG A 18 4.000 6.417 -5.035 1.00 3.79 N ATOM 0 H ARG A 18 -0.725 6.180 0.078 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.972 5.055 -2.280 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.913 5.549 -1.460 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.422 4.958 -3.035 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.714 7.008 -3.563 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.629 7.570 -1.906 1.00 0.93 H new ATOM 0 HD2 ARG A 18 1.038 8.708 -3.325 1.00 1.57 H new ATOM 0 HD3 ARG A 18 1.809 7.786 -2.050 1.00 1.57 H new ATOM 0 HE ARG A 18 1.539 6.347 -4.607 1.00 2.09 H new ATOM 0 HH11 ARG A 18 3.524 8.449 -2.576 1.00 3.52 H new ATOM 0 HH12 ARG A 18 5.032 8.010 -3.383 1.00 3.52 H new ATOM 0 HH21 ARG A 18 3.487 5.799 -5.663 1.00 3.79 H new ATOM 0 HH22 ARG A 18 5.011 6.513 -5.127 1.00 3.79 H new ATOM 253 N CYS A 19 -1.568 2.621 -2.058 1.00 0.31 N ATOM 254 CA CYS A 19 -1.553 1.186 -1.804 1.00 0.36 C ATOM 255 C CYS A 19 -0.360 0.504 -2.462 1.00 0.36 C ATOM 256 O CYS A 19 -0.307 0.344 -3.686 1.00 0.58 O ATOM 257 CB CYS A 19 -2.852 0.540 -2.296 1.00 0.50 C ATOM 258 SG CYS A 19 -4.369 1.166 -1.486 1.00 0.70 S ATOM 0 H CYS A 19 -2.106 2.895 -2.880 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.466 1.052 -0.726 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -2.937 0.700 -3.371 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.789 -0.537 -2.138 1.00 0.50 H new ATOM 0 HG CYS A 19 -5.407 0.556 -1.977 1.00 0.70 H new ATOM 263 N LYS A 20 0.591 0.110 -1.634 1.00 0.32 N ATOM 264 CA LYS A 20 1.713 -0.711 -2.064 1.00 0.37 C ATOM 265 C LYS A 20 1.481 -2.132 -1.582 1.00 0.28 C ATOM 266 O LYS A 20 0.728 -2.336 -0.632 1.00 0.33 O ATOM 267 CB LYS A 20 3.031 -0.200 -1.473 1.00 0.57 C ATOM 268 CG LYS A 20 3.373 1.237 -1.825 1.00 0.95 C ATOM 269 CD LYS A 20 4.703 1.649 -1.207 1.00 1.22 C ATOM 270 CE LYS A 20 4.660 1.569 0.312 1.00 1.60 C ATOM 271 NZ LYS A 20 6.002 1.752 0.926 1.00 2.50 N ATOM 0 H LYS A 20 0.609 0.350 -0.643 1.00 0.32 H new ATOM 0 HA LYS A 20 1.782 -0.669 -3.151 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.986 -0.292 -0.388 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.840 -0.845 -1.815 1.00 0.57 H new ATOM 0 HG2 LYS A 20 3.421 1.348 -2.908 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.583 1.900 -1.472 1.00 0.95 H new ATOM 0 HD2 LYS A 20 5.496 1.004 -1.584 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.948 2.666 -1.512 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.981 2.331 0.694 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.255 0.602 0.611 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.922 1.689 1.961 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 6.645 1.010 0.583 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.379 2.685 0.664 1.00 2.50 H new ATOM 285 N PRO A 21 2.097 -3.136 -2.219 1.00 0.28 N ATOM 286 CA PRO A 21 2.042 -4.512 -1.724 1.00 0.33 C ATOM 287 C PRO A 21 2.566 -4.626 -0.295 1.00 0.37 C ATOM 288 O PRO A 21 3.405 -3.831 0.136 1.00 0.50 O ATOM 289 CB PRO A 21 2.946 -5.273 -2.700 1.00 0.54 C ATOM 290 CG PRO A 21 2.895 -4.464 -3.944 1.00 0.60 C ATOM 291 CD PRO A 21 2.864 -3.040 -3.473 1.00 0.37 C ATOM 0 HA PRO A 21 1.024 -4.899 -1.683 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.964 -5.355 -2.319 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.586 -6.288 -2.869 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.763 -4.653 -4.575 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.012 -4.704 -4.536 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.866 -2.646 -3.306 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.379 -2.384 -4.196 1.00 0.37 H new ATOM 299 N THR A 22 2.033 -5.595 0.436 1.00 0.39 N ATOM 300 CA THR A 22 2.474 -5.884 1.786 1.00 0.50 C ATOM 301 C THR A 22 3.984 -6.068 1.827 1.00 0.71 C ATOM 302 O THR A 22 4.685 -5.455 2.638 1.00 0.94 O ATOM 303 CB THR A 22 1.793 -7.162 2.301 1.00 0.59 C ATOM 304 OG1 THR A 22 1.699 -8.123 1.242 1.00 1.00 O ATOM 305 CG2 THR A 22 0.411 -6.862 2.855 1.00 0.67 C ATOM 0 H THR A 22 1.282 -6.201 0.106 1.00 0.39 H new ATOM 0 HA THR A 22 2.200 -5.042 2.422 1.00 0.50 H new ATOM 0 HB THR A 22 2.400 -7.570 3.109 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.266 -8.936 1.576 1.00 1.00 H new ATOM 0 HG21 THR A 22 -0.046 -7.785 3.212 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.496 -6.156 3.681 1.00 0.67 H new ATOM 0 HG23 THR A 22 -0.210 -6.429 2.070 1.00 0.67 H new