USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 9 MET CE :methyl -141:sc= -0.127 (180deg=-0.906) USER MOD Single : A 12 CYS SG : rot -16:sc= -4.67! USER MOD Single : A 19 CYS SG : rot 33:sc= 0.554 USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.548 5.351 5.120 1.00 0.00 N ATOM 39 CA ILE A 5 15.766 5.603 5.889 1.00 0.00 C ATOM 40 C ILE A 5 16.430 4.283 6.281 1.00 0.00 C ATOM 41 O ILE A 5 17.612 4.068 6.011 1.00 0.00 O ATOM 42 CB ILE A 5 15.425 6.431 7.142 1.00 0.00 C ATOM 43 CG1 ILE A 5 15.851 7.885 6.924 1.00 0.00 C ATOM 44 CG2 ILE A 5 16.157 5.879 8.370 1.00 0.00 C ATOM 45 CD1 ILE A 5 17.377 7.969 6.866 1.00 0.00 C ATOM 0 HA ILE A 5 16.467 6.166 5.274 1.00 0.00 H new ATOM 0 HB ILE A 5 14.350 6.374 7.312 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.420 8.266 5.998 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.473 8.511 7.732 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.903 6.478 9.245 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.857 4.845 8.538 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.233 5.921 8.202 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.679 9.005 6.711 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.797 7.605 7.804 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.744 7.357 6.042 1.00 0.00 H new ATOM 57 N PRO A 6 15.691 3.408 6.902 1.00 0.00 N ATOM 58 CA PRO A 6 16.204 2.074 7.337 1.00 0.00 C ATOM 59 C PRO A 6 16.802 1.292 6.174 1.00 0.00 C ATOM 60 O PRO A 6 17.685 0.454 6.360 1.00 0.00 O ATOM 61 CB PRO A 6 14.965 1.365 7.888 1.00 0.00 C ATOM 62 CG PRO A 6 14.014 2.456 8.248 1.00 0.00 C ATOM 63 CD PRO A 6 14.280 3.593 7.264 1.00 0.00 C ATOM 0 HA PRO A 6 17.006 2.162 8.069 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.532 0.695 7.145 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.214 0.757 8.758 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.982 2.112 8.177 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.170 2.785 9.275 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.630 3.529 6.391 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.107 4.568 7.720 1.00 0.00 H new ATOM 80 N LEU A 8 14.646 1.559 2.895 1.00 0.00 N ATOM 81 CA LEU A 8 13.605 1.638 1.883 1.00 0.00 C ATOM 82 C LEU A 8 14.065 2.534 0.746 1.00 0.00 C ATOM 83 O LEU A 8 13.867 2.230 -0.430 1.00 0.00 O ATOM 84 CB LEU A 8 12.326 2.207 2.503 1.00 0.00 C ATOM 85 CG LEU A 8 12.090 1.596 3.895 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.597 1.634 4.217 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.585 0.144 3.942 1.00 0.00 C ATOM 0 HA LEU A 8 13.403 0.640 1.495 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.404 3.291 2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.475 1.995 1.856 1.00 0.00 H new ATOM 0 HG LEU A 8 12.646 2.177 4.631 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.426 1.202 5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.249 2.667 4.209 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.049 1.060 3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.408 -0.269 4.935 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.046 -0.448 3.202 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.652 0.116 3.722 1.00 0.00 H new ATOM 99 N MET A 9 14.694 3.643 1.120 1.00 0.00 N ATOM 100 CA MET A 9 15.205 4.595 0.143 1.00 0.00 C ATOM 101 C MET A 9 16.302 3.944 -0.678 1.00 0.00 C ATOM 102 O MET A 9 16.350 4.080 -1.900 1.00 0.00 O ATOM 103 CB MET A 9 15.776 5.839 0.836 1.00 0.00 C ATOM 104 CG MET A 9 15.998 5.575 2.326 1.00 0.00 C ATOM 105 SD MET A 9 16.688 7.061 3.099 1.00 0.00 S ATOM 106 CE MET A 9 18.341 6.953 2.370 1.00 0.00 C ATOM 0 H MET A 9 14.862 3.904 2.092 1.00 0.00 H new ATOM 0 HA MET A 9 14.379 4.896 -0.502 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.719 6.122 0.367 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.092 6.678 0.708 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.056 5.306 2.804 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.676 4.732 2.461 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.085 7.244 3.111 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.530 5.929 2.048 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.404 7.621 1.511 1.00 0.00 H new ATOM 128 N GLY A 11 20.338 1.657 0.264 1.00 0.00 N ATOM 129 CA GLY A 11 21.599 1.709 0.999 1.00 0.00 C ATOM 130 C GLY A 11 21.490 0.989 2.339 1.00 0.00 C ATOM 131 O GLY A 11 21.900 1.519 3.372 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.389 1.253 0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.883 2.748 1.164 1.00 0.00 H new ATOM 135 N CYS A 12 20.934 -0.217 2.317 1.00 0.00 N ATOM 136 CA CYS A 12 20.778 -0.993 3.541 1.00 0.00 C ATOM 137 C CYS A 12 20.799 -2.486 3.233 1.00 0.00 C ATOM 138 O CYS A 12 21.743 -2.991 2.624 1.00 0.00 O ATOM 139 CB CYS A 12 19.461 -0.620 4.221 1.00 0.00 C ATOM 140 SG CYS A 12 19.422 1.168 4.493 1.00 0.00 S ATOM 0 H CYS A 12 20.587 -0.675 1.474 1.00 0.00 H new ATOM 0 HA CYS A 12 21.608 -0.766 4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.618 -0.925 3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.365 -1.147 5.170 1.00 0.00 H new ATOM 0 HG CYS A 12 20.623 1.652 4.372 1.00 0.00 H new ATOM 145 N GLY A 13 19.751 -3.191 3.648 1.00 0.00 N ATOM 146 CA GLY A 13 19.664 -4.622 3.401 1.00 0.00 C ATOM 147 C GLY A 13 18.236 -5.026 3.110 1.00 0.00 C ATOM 148 O GLY A 13 17.705 -5.966 3.701 1.00 0.00 O ATOM 0 H GLY A 13 18.957 -2.797 4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.302 -4.891 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.033 -5.169 4.268 1.00 0.00 H new ATOM 152 N TRP A 14 17.628 -4.310 2.184 1.00 0.00 N ATOM 153 CA TRP A 14 16.265 -4.594 1.800 1.00 0.00 C ATOM 154 C TRP A 14 16.191 -5.913 1.064 1.00 0.00 C ATOM 155 O TRP A 14 17.199 -6.431 0.581 1.00 0.00 O ATOM 156 CB TRP A 14 15.726 -3.471 0.913 1.00 0.00 C ATOM 157 CG TRP A 14 14.451 -2.969 1.500 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.194 -2.900 2.823 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.267 -2.465 0.820 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.915 -2.403 3.003 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.305 -2.118 1.795 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.934 -2.282 -0.533 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.057 -1.606 1.442 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.679 -1.767 -0.893 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.743 -1.430 0.093 1.00 0.00 C ATOM 0 H TRP A 14 18.058 -3.530 1.687 1.00 0.00 H new ATOM 0 HA TRP A 14 15.655 -4.660 2.701 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.454 -2.663 0.843 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.557 -3.837 -0.100 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.874 -3.186 3.612 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.477 -2.264 3.913 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.649 -2.539 -1.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.339 -1.348 2.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.434 -1.630 -1.936 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.779 -1.034 -0.190 1.00 0.00 H new ATOM 176 N LEU A 15 14.989 -6.451 0.976 1.00 0.00 N ATOM 177 CA LEU A 15 14.777 -7.710 0.294 1.00 0.00 C ATOM 178 C LEU A 15 15.489 -7.714 -1.057 1.00 0.00 C ATOM 179 O LEU A 15 15.600 -8.754 -1.705 1.00 0.00 O ATOM 180 CB LEU A 15 13.277 -7.930 0.102 1.00 0.00 C ATOM 181 CG LEU A 15 12.829 -7.307 -1.222 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.318 -7.479 -1.385 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.179 -5.815 -1.220 1.00 0.00 C ATOM 0 H LEU A 15 14.145 -6.034 1.369 1.00 0.00 H new ATOM 0 HA LEU A 15 15.190 -8.519 0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.053 -8.997 0.107 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.725 -7.484 0.930 1.00 0.00 H new ATOM 0 HG LEU A 15 13.337 -7.801 -2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.001 -7.035 -2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.070 -8.540 -1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.804 -6.985 -0.560 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.862 -5.366 -2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.668 -5.323 -0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.256 -5.694 -1.105 1.00 0.00 H new ATOM 206 N GLY A 17 18.710 -7.101 -3.744 1.00 0.00 N ATOM 207 CA GLY A 17 20.056 -7.661 -3.785 1.00 0.00 C ATOM 208 C GLY A 17 21.019 -6.825 -2.951 1.00 0.00 C ATOM 209 O GLY A 17 21.845 -7.363 -2.214 1.00 0.00 O ATOM 0 HA2 GLY A 17 20.040 -8.685 -3.411 1.00 0.00 H new ATOM 0 HA3 GLY A 17 20.405 -7.704 -4.817 1.00 0.00 H new ATOM 213 N LEU A 18 20.907 -5.506 -3.070 1.00 0.00 N ATOM 214 CA LEU A 18 21.775 -4.604 -2.317 1.00 0.00 C ATOM 215 C LEU A 18 20.961 -3.465 -1.710 1.00 0.00 C ATOM 216 O LEU A 18 21.451 -2.725 -0.856 1.00 0.00 O ATOM 217 CB LEU A 18 22.870 -4.028 -3.224 1.00 0.00 C ATOM 218 CG LEU A 18 22.567 -4.348 -4.690 1.00 0.00 C ATOM 219 CD1 LEU A 18 23.290 -3.348 -5.593 1.00 0.00 C ATOM 220 CD2 LEU A 18 23.049 -5.763 -5.013 1.00 0.00 C ATOM 0 H LEU A 18 20.231 -5.040 -3.675 1.00 0.00 H new ATOM 0 HA LEU A 18 22.243 -5.175 -1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.936 -2.949 -3.086 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.838 -4.444 -2.946 1.00 0.00 H new ATOM 0 HG LEU A 18 21.492 -4.280 -4.860 1.00 0.00 H new ATOM 0 HD11 LEU A 18 23.073 -3.577 -6.636 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.948 -2.338 -5.365 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.365 -3.415 -5.423 1.00 0.00 H new ATOM 0 HD21 LEU A 18 22.833 -5.991 -6.057 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.123 -5.829 -4.841 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.534 -6.478 -4.371 1.00 0.00 H new ATOM 232 N CYS A 19 19.716 -3.333 -2.156 1.00 0.00 N ATOM 233 CA CYS A 19 18.835 -2.283 -1.654 1.00 0.00 C ATOM 234 C CYS A 19 17.720 -2.005 -2.651 1.00 0.00 C ATOM 235 O CYS A 19 16.742 -1.335 -2.321 1.00 0.00 O ATOM 236 CB CYS A 19 19.633 -0.997 -1.404 1.00 0.00 C ATOM 237 SG CYS A 19 18.817 0.406 -2.214 1.00 0.00 S ATOM 0 H CYS A 19 19.295 -3.937 -2.862 1.00 0.00 H new ATOM 0 HA CYS A 19 18.396 -2.622 -0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.715 -0.812 -0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.648 -1.109 -1.786 1.00 0.00 H new ATOM 0 HG CYS A 19 17.530 0.222 -2.209 1.00 0.00 H new ATOM 242 N VAL A 20 17.888 -2.513 -3.869 1.00 0.00 N ATOM 243 CA VAL A 20 16.901 -2.316 -4.926 1.00 0.00 C ATOM 244 C VAL A 20 17.287 -1.130 -5.808 1.00 0.00 C ATOM 245 O VAL A 20 17.015 -1.124 -7.008 1.00 0.00 O ATOM 246 CB VAL A 20 15.515 -2.090 -4.317 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.231 -0.588 -4.186 1.00 0.00 C ATOM 248 CG2 VAL A 20 14.464 -2.725 -5.219 1.00 0.00 C ATOM 0 H VAL A 20 18.699 -3.065 -4.148 1.00 0.00 H new ATOM 0 HA VAL A 20 16.874 -3.213 -5.545 1.00 0.00 H new ATOM 0 HB VAL A 20 15.482 -2.544 -3.327 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.242 -0.441 -3.752 1.00 0.00 H new ATOM 0 HG12 VAL A 20 15.982 -0.131 -3.542 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.267 -0.124 -5.171 1.00 0.00 H new ATOM 0 HG21 VAL A 20 13.474 -2.568 -4.791 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.509 -2.268 -6.207 1.00 0.00 H new ATOM 0 HG23 VAL A 20 14.656 -3.794 -5.305 1.00 0.00 H new