USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 10 ASN : amide:sc= 0.324 K(o=0.67,f=-0.48) USER MOD Set 1.2: A 17 THR OG1 : rot -114:sc= 0.341 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 7.117 7.754 0.022 1.00 0.00 N ATOM 84 CA GLY A 6 8.321 7.811 0.844 1.00 0.00 C ATOM 85 C GLY A 6 8.860 6.403 1.087 1.00 0.00 C ATOM 86 O GLY A 6 9.950 6.228 1.630 1.00 0.00 O ATOM 0 HA2 GLY A 6 9.079 8.418 0.350 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.098 8.292 1.796 1.00 0.00 H new ATOM 90 N TYR A 7 8.081 5.405 0.669 1.00 0.00 N ATOM 91 CA TYR A 7 8.470 4.007 0.828 1.00 0.00 C ATOM 92 C TYR A 7 8.734 3.375 -0.535 1.00 0.00 C ATOM 93 O TYR A 7 8.056 3.688 -1.513 1.00 0.00 O ATOM 94 CB TYR A 7 7.363 3.231 1.552 1.00 0.00 C ATOM 95 CG TYR A 7 7.382 3.578 3.022 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.998 4.855 3.448 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.783 2.621 3.963 1.00 0.00 C ATOM 98 CE1 TYR A 7 7.020 5.175 4.811 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.806 2.938 5.324 1.00 0.00 C ATOM 100 CZ TYR A 7 7.426 4.218 5.749 1.00 0.00 C ATOM 101 OH TYR A 7 7.449 4.533 7.092 1.00 0.00 O ATOM 0 H TYR A 7 7.176 5.541 0.218 1.00 0.00 H new ATOM 0 HA TYR A 7 9.383 3.965 1.422 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.392 3.476 1.122 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.509 2.159 1.419 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.685 5.594 2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.076 1.634 3.636 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.724 6.160 5.139 1.00 0.00 H new ATOM 0 HE2 TYR A 7 8.116 2.198 6.047 1.00 0.00 H new ATOM 0 HH TYR A 7 7.754 3.756 7.605 1.00 0.00 H new ATOM 111 N ALA A 8 9.724 2.488 -0.589 1.00 0.00 N ATOM 112 CA ALA A 8 10.077 1.818 -1.838 1.00 0.00 C ATOM 113 C ALA A 8 9.769 0.328 -1.753 1.00 0.00 C ATOM 114 O ALA A 8 10.095 -0.327 -0.762 1.00 0.00 O ATOM 115 CB ALA A 8 11.566 2.015 -2.132 1.00 0.00 C ATOM 0 H ALA A 8 10.294 2.217 0.213 1.00 0.00 H new ATOM 0 HA ALA A 8 9.485 2.255 -2.642 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.822 1.513 -3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.781 3.080 -2.222 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.156 1.593 -1.319 1.00 0.00 H new ATOM 121 N TYR A 9 9.137 -0.199 -2.794 1.00 0.00 N ATOM 122 CA TYR A 9 8.785 -1.614 -2.824 1.00 0.00 C ATOM 123 C TYR A 9 10.034 -2.483 -2.824 1.00 0.00 C ATOM 124 O TYR A 9 10.956 -2.260 -3.609 1.00 0.00 O ATOM 125 CB TYR A 9 7.964 -1.931 -4.073 1.00 0.00 C ATOM 126 CG TYR A 9 7.631 -3.403 -4.085 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.599 -3.891 -3.274 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.350 -4.283 -4.907 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.284 -5.255 -3.284 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.035 -5.648 -4.915 1.00 0.00 C ATOM 131 CZ TYR A 9 7.001 -6.133 -4.104 1.00 0.00 C ATOM 132 OH TYR A 9 6.692 -7.478 -4.113 1.00 0.00 O ATOM 0 H TYR A 9 8.859 0.327 -3.623 1.00 0.00 H new ATOM 0 HA TYR A 9 8.197 -1.829 -1.932 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.049 -1.338 -4.082 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.525 -1.665 -4.969 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.045 -3.214 -2.640 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.146 -3.909 -5.533 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.487 -5.630 -2.659 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.589 -6.326 -5.546 1.00 0.00 H new ATOM 0 HH TYR A 9 7.285 -7.946 -4.738 1.00 0.00 H new ATOM 142 N ASN A 10 10.048 -3.485 -1.950 1.00 0.00 N ATOM 143 CA ASN A 10 11.174 -4.403 -1.866 1.00 0.00 C ATOM 144 C ASN A 10 10.750 -5.799 -2.332 1.00 0.00 C ATOM 145 O ASN A 10 9.926 -6.436 -1.676 1.00 0.00 O ATOM 146 CB ASN A 10 11.678 -4.497 -0.430 1.00 0.00 C ATOM 147 CG ASN A 10 12.962 -3.700 -0.284 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.947 -2.470 -0.340 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.084 -4.338 -0.111 1.00 0.00 N ATOM 0 H ASN A 10 9.293 -3.680 -1.292 1.00 0.00 H new ATOM 0 HA ASN A 10 11.970 -4.025 -2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.922 -4.116 0.256 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.854 -5.539 -0.164 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.957 -3.819 -0.021 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.089 -5.357 -0.065 1.00 0.00 H new ATOM 156 N PRO A 11 11.266 -6.297 -3.436 1.00 0.00 N ATOM 157 CA PRO A 11 10.876 -7.644 -3.932 1.00 0.00 C ATOM 158 C PRO A 11 11.485 -8.754 -3.082 1.00 0.00 C ATOM 159 O PRO A 11 10.883 -9.810 -2.897 1.00 0.00 O ATOM 160 CB PRO A 11 11.390 -7.673 -5.371 1.00 0.00 C ATOM 161 CG PRO A 11 12.508 -6.685 -5.425 1.00 0.00 C ATOM 162 CD PRO A 11 12.268 -5.663 -4.312 1.00 0.00 C ATOM 0 HA PRO A 11 9.801 -7.815 -3.877 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.736 -8.670 -5.642 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.600 -7.408 -6.074 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.468 -7.183 -5.288 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.540 -6.194 -6.397 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.188 -5.444 -3.769 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.902 -4.718 -4.713 1.00 0.00 H new ATOM 170 N VAL A 12 12.678 -8.495 -2.554 1.00 0.00 N ATOM 171 CA VAL A 12 13.355 -9.471 -1.711 1.00 0.00 C ATOM 172 C VAL A 12 12.560 -9.711 -0.430 1.00 0.00 C ATOM 173 O VAL A 12 12.359 -10.854 -0.017 1.00 0.00 O ATOM 174 CB VAL A 12 14.758 -8.974 -1.357 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.374 -9.891 -0.300 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.631 -8.985 -2.613 1.00 0.00 C ATOM 0 H VAL A 12 13.191 -7.625 -2.694 1.00 0.00 H new ATOM 0 HA VAL A 12 13.432 -10.409 -2.261 1.00 0.00 H new ATOM 0 HB VAL A 12 14.696 -7.959 -0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.373 -9.536 -0.048 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.751 -9.885 0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.437 -10.906 -0.691 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.631 -8.631 -2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.692 -10.000 -3.005 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.192 -8.331 -3.367 1.00 0.00 H new ATOM 186 N LEU A 13 12.112 -8.624 0.194 1.00 0.00 N ATOM 187 CA LEU A 13 11.343 -8.727 1.431 1.00 0.00 C ATOM 188 C LEU A 13 9.882 -9.046 1.123 1.00 0.00 C ATOM 189 O LEU A 13 9.180 -9.640 1.940 1.00 0.00 O ATOM 190 CB LEU A 13 11.418 -7.412 2.212 1.00 0.00 C ATOM 191 CG LEU A 13 12.878 -7.064 2.524 1.00 0.00 C ATOM 192 CD1 LEU A 13 12.934 -5.734 3.274 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.500 -8.164 3.391 1.00 0.00 C ATOM 0 H LEU A 13 12.266 -7.670 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 13 11.768 -9.531 2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.961 -6.610 1.632 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.851 -7.498 3.139 1.00 0.00 H new ATOM 0 HG LEU A 13 13.436 -6.983 1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.972 -5.485 3.497 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.497 -4.949 2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.373 -5.817 4.205 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.538 -7.912 3.610 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.943 -8.250 4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.462 -9.113 2.857 1.00 0.00 H new ATOM 205 N GLY A 14 9.434 -8.647 -0.065 1.00 0.00 N ATOM 206 CA GLY A 14 8.055 -8.891 -0.475 1.00 0.00 C ATOM 207 C GLY A 14 7.113 -7.831 0.090 1.00 0.00 C ATOM 208 O GLY A 14 5.898 -7.906 -0.101 1.00 0.00 O ATOM 0 H GLY A 14 10.002 -8.157 -0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.992 -8.894 -1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.741 -9.878 -0.135 1.00 0.00 H new ATOM 212 N ILE A 15 7.678 -6.848 0.788 1.00 0.00 N ATOM 213 CA ILE A 15 6.875 -5.778 1.377 1.00 0.00 C ATOM 214 C ILE A 15 7.505 -4.416 1.104 1.00 0.00 C ATOM 215 O ILE A 15 8.607 -4.326 0.563 1.00 0.00 O ATOM 216 CB ILE A 15 6.720 -5.995 2.888 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.083 -6.293 3.530 1.00 0.00 C ATOM 218 CG2 ILE A 15 5.787 -7.182 3.131 1.00 0.00 C ATOM 219 CD1 ILE A 15 8.978 -5.048 3.496 1.00 0.00 C ATOM 0 H ILE A 15 8.681 -6.770 0.959 1.00 0.00 H new ATOM 0 HA ILE A 15 5.888 -5.800 0.915 1.00 0.00 H new ATOM 0 HB ILE A 15 6.307 -5.090 3.333 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.942 -6.619 4.561 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.569 -7.112 3.000 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.673 -7.341 4.203 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.812 -6.975 2.689 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.210 -8.077 2.674 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.939 -5.278 3.955 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.134 -4.740 2.462 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.497 -4.239 4.047 1.00 0.00 H new ATOM 231 N CYS A 16 6.791 -3.354 1.470 1.00 0.00 N ATOM 232 CA CYS A 16 7.287 -1.998 1.253 1.00 0.00 C ATOM 233 C CYS A 16 8.135 -1.552 2.442 1.00 0.00 C ATOM 234 O CYS A 16 7.766 -1.784 3.594 1.00 0.00 O ATOM 235 CB CYS A 16 6.105 -1.037 1.087 1.00 0.00 C ATOM 236 SG CYS A 16 5.017 -1.627 -0.234 1.00 0.00 S ATOM 0 H CYS A 16 5.874 -3.405 1.915 1.00 0.00 H new ATOM 0 HA CYS A 16 7.899 -1.988 0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.550 -0.963 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.468 -0.036 0.852 1.00 0.00 H new ATOM 0 HG CYS A 16 4.015 -0.809 -0.369 1.00 0.00 H new ATOM 241 N THR A 17 9.271 -0.914 2.157 1.00 0.00 N ATOM 242 CA THR A 17 10.160 -0.441 3.218 1.00 0.00 C ATOM 243 C THR A 17 10.484 1.035 3.031 1.00 0.00 C ATOM 244 O THR A 17 10.419 1.562 1.921 1.00 0.00 O ATOM 245 CB THR A 17 11.458 -1.251 3.218 1.00 0.00 C ATOM 246 OG1 THR A 17 12.116 -1.084 1.969 1.00 0.00 O ATOM 247 CG2 THR A 17 11.142 -2.729 3.438 1.00 0.00 C ATOM 0 H THR A 17 9.595 -0.715 1.211 1.00 0.00 H new ATOM 0 HA THR A 17 9.650 -0.572 4.172 1.00 0.00 H new ATOM 0 HB THR A 17 12.106 -0.900 4.021 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.126 -1.938 1.488 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.069 -3.303 3.437 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.638 -2.855 4.396 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.494 -3.086 2.638 1.00 0.00 H new ATOM 255 N ILE A 18 10.820 1.700 4.131 1.00 0.00 N ATOM 256 CA ILE A 18 11.139 3.121 4.086 1.00 0.00 C ATOM 257 C ILE A 18 12.500 3.343 3.439 1.00 0.00 C ATOM 258 O ILE A 18 13.394 2.503 3.547 1.00 0.00 O ATOM 259 CB ILE A 18 11.140 3.696 5.506 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.945 5.215 5.455 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.474 3.381 6.181 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.768 5.753 6.876 1.00 0.00 C ATOM 0 H ILE A 18 10.878 1.281 5.059 1.00 0.00 H new ATOM 0 HA ILE A 18 10.382 3.630 3.489 1.00 0.00 H new ATOM 0 HB ILE A 18 10.324 3.248 6.073 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.805 5.687 4.980 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.072 5.460 4.850 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.476 3.790 7.191 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.613 2.301 6.226 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.286 3.828 5.608 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.629 6.834 6.841 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.894 5.289 7.334 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.654 5.520 7.466 1.00 0.00 H new