USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 -6.047 -1.854 -1.926 1.00 0.00 N ATOM 52 CA LEU A 4 -5.791 -2.942 -2.866 1.00 0.00 C ATOM 53 C LEU A 4 -4.931 -2.478 -4.026 1.00 0.00 C ATOM 54 O LEU A 4 -3.923 -3.098 -4.362 1.00 0.00 O ATOM 55 CB LEU A 4 -7.106 -3.535 -3.385 1.00 0.00 C ATOM 56 CG LEU A 4 -7.224 -5.057 -3.261 1.00 0.00 C ATOM 57 CD1 LEU A 4 -8.335 -5.433 -2.292 1.00 0.00 C ATOM 58 CD2 LEU A 4 -7.469 -5.689 -4.624 1.00 0.00 C ATOM 0 HA LEU A 4 -5.246 -3.718 -2.329 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.933 -3.076 -2.843 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.222 -3.261 -4.434 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.282 -5.440 -2.868 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.402 -6.518 -2.219 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.117 -5.016 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.283 -5.035 -2.653 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.550 -6.770 -4.514 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.394 -5.297 -5.046 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.638 -5.453 -5.289 1.00 0.00 H new ATOM 70 N PRO A 5 -5.334 -1.384 -4.658 1.00 0.00 N ATOM 71 CA PRO A 5 -4.642 -0.800 -5.803 1.00 0.00 C ATOM 72 C PRO A 5 -3.444 0.026 -5.357 1.00 0.00 C ATOM 73 O PRO A 5 -2.542 0.320 -6.143 1.00 0.00 O ATOM 74 CB PRO A 5 -5.743 0.070 -6.441 1.00 0.00 C ATOM 75 CG PRO A 5 -6.989 -0.324 -5.705 1.00 0.00 C ATOM 76 CD PRO A 5 -6.521 -0.612 -4.335 1.00 0.00 C ATOM 0 HA PRO A 5 -4.225 -1.534 -6.492 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.530 1.133 -6.324 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.834 -0.122 -7.510 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.728 0.478 -5.714 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.460 -1.197 -6.157 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.295 0.291 -3.769 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.247 -1.180 -3.753 1.00 0.00 H new ATOM 84 N GLN A 6 -3.433 0.369 -4.072 1.00 0.00 N ATOM 85 CA GLN A 6 -2.343 1.126 -3.479 1.00 0.00 C ATOM 86 C GLN A 6 -1.500 0.209 -2.592 1.00 0.00 C ATOM 87 O GLN A 6 -0.357 0.524 -2.263 1.00 0.00 O ATOM 88 CB GLN A 6 -2.889 2.297 -2.659 1.00 0.00 C ATOM 89 CG GLN A 6 -1.810 3.222 -2.123 1.00 0.00 C ATOM 90 CD GLN A 6 -2.250 3.977 -0.884 1.00 0.00 C ATOM 91 OE1 GLN A 6 -2.761 5.094 -0.973 1.00 0.00 O ATOM 92 NE2 GLN A 6 -2.055 3.369 0.280 1.00 0.00 N ATOM 0 H GLN A 6 -4.178 0.130 -3.418 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.717 1.526 -4.277 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.575 2.874 -3.279 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.468 1.905 -1.823 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.919 2.638 -1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.531 3.935 -2.898 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.628 2.443 0.307 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.332 3.828 1.148 1.00 0.00 H new ATOM 101 N LEU A 7 -2.078 -0.935 -2.214 1.00 0.00 N ATOM 102 CA LEU A 7 -1.389 -1.907 -1.375 1.00 0.00 C ATOM 103 C LEU A 7 -0.091 -2.376 -2.029 1.00 0.00 C ATOM 104 O LEU A 7 0.811 -2.875 -1.355 1.00 0.00 O ATOM 105 CB LEU A 7 -2.297 -3.107 -1.102 1.00 0.00 C ATOM 106 CG LEU A 7 -1.923 -3.934 0.130 1.00 0.00 C ATOM 107 CD1 LEU A 7 -3.173 -4.466 0.816 1.00 0.00 C ATOM 108 CD2 LEU A 7 -0.998 -5.077 -0.257 1.00 0.00 C ATOM 0 H LEU A 7 -3.025 -1.207 -2.479 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.141 -1.421 -0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.320 -2.750 -0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.285 -3.759 -1.976 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.396 -3.288 0.832 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.887 -5.052 1.690 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.800 -3.631 1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.728 -5.097 0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.742 -5.655 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.499 -5.723 -0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.088 -4.674 -0.702 1.00 0.00 H new ATOM 120 N VAL A 8 -0.005 -2.208 -3.345 1.00 0.00 N ATOM 121 CA VAL A 8 1.179 -2.608 -4.093 1.00 0.00 C ATOM 122 C VAL A 8 2.217 -1.505 -4.073 1.00 0.00 C ATOM 123 O VAL A 8 3.279 -1.632 -3.458 1.00 0.00 O ATOM 124 CB VAL A 8 0.831 -2.947 -5.554 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.043 -3.514 -6.277 1.00 0.00 C ATOM 126 CG2 VAL A 8 -0.339 -3.918 -5.613 1.00 0.00 C ATOM 0 H VAL A 8 -0.744 -1.796 -3.915 1.00 0.00 H new ATOM 0 HA VAL A 8 1.582 -3.499 -3.612 1.00 0.00 H new ATOM 0 HB VAL A 8 0.536 -2.028 -6.060 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.776 -3.747 -7.308 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.848 -2.780 -6.268 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.375 -4.422 -5.774 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.571 -4.146 -6.653 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.076 -4.837 -5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.210 -3.467 -5.138 1.00 0.00 H new ATOM 136 N CYS A 9 1.896 -0.409 -4.733 1.00 0.00 N ATOM 137 CA CYS A 9 2.794 0.731 -4.770 1.00 0.00 C ATOM 138 C CYS A 9 3.198 1.091 -3.358 1.00 0.00 C ATOM 139 O CYS A 9 4.363 1.413 -3.085 1.00 0.00 O ATOM 140 CB CYS A 9 2.138 1.925 -5.465 1.00 0.00 C ATOM 141 SG CYS A 9 3.275 3.284 -5.829 1.00 0.00 S ATOM 0 H CYS A 9 1.025 -0.283 -5.249 1.00 0.00 H new ATOM 0 HA CYS A 9 3.682 0.465 -5.344 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.685 1.585 -6.396 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.331 2.300 -4.836 1.00 0.00 H new ATOM 0 HG CYS A 9 2.628 4.245 -6.418 1.00 0.00 H new ATOM 147 N ARG A 10 2.256 0.985 -2.425 1.00 0.00 N ATOM 148 CA ARG A 10 2.616 1.265 -1.062 1.00 0.00 C ATOM 149 C ARG A 10 3.595 0.223 -0.610 1.00 0.00 C ATOM 150 O ARG A 10 4.578 0.562 -0.023 1.00 0.00 O ATOM 151 CB ARG A 10 1.454 1.323 -0.089 1.00 0.00 C ATOM 152 CG ARG A 10 1.945 1.540 1.340 1.00 0.00 C ATOM 153 CD ARG A 10 1.592 0.355 2.226 1.00 0.00 C ATOM 154 NE ARG A 10 0.253 0.476 2.795 1.00 0.00 N ATOM 155 CZ ARG A 10 -0.033 1.196 3.878 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.922 1.870 4.506 1.00 0.00 N ATOM 157 NH2 ARG A 10 -1.277 1.243 4.332 1.00 0.00 N ATOM 0 H ARG A 10 1.285 0.719 -2.587 1.00 0.00 H new ATOM 0 HA ARG A 10 3.044 2.267 -1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.779 2.131 -0.372 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.883 0.396 -0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.025 1.688 1.338 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.500 2.448 1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.657 -0.564 1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.322 0.275 3.031 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.510 -0.021 2.335 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.881 1.838 4.160 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.697 2.420 5.335 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.015 0.728 3.852 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.497 1.794 5.162 1.00 0.00 H new ATOM 171 N LEU A 11 3.344 -1.038 -0.940 1.00 0.00 N ATOM 172 CA LEU A 11 4.249 -2.127 -0.597 1.00 0.00 C ATOM 173 C LEU A 11 5.646 -1.576 -0.613 1.00 0.00 C ATOM 174 O LEU A 11 6.446 -1.776 0.316 1.00 0.00 O ATOM 175 CB LEU A 11 4.119 -3.290 -1.584 1.00 0.00 C ATOM 176 CG LEU A 11 4.395 -4.676 -0.996 1.00 0.00 C ATOM 177 CD1 LEU A 11 5.735 -4.694 -0.276 1.00 0.00 C ATOM 178 CD2 LEU A 11 3.274 -5.086 -0.052 1.00 0.00 C ATOM 0 H LEU A 11 2.512 -1.333 -1.450 1.00 0.00 H new ATOM 0 HA LEU A 11 4.001 -2.520 0.389 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.111 -3.283 -1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.806 -3.121 -2.413 1.00 0.00 H new ATOM 0 HG LEU A 11 4.437 -5.396 -1.814 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.914 -5.687 0.135 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.529 -4.444 -0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.723 -3.963 0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.486 -6.074 0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.201 -4.364 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.331 -5.114 -0.598 1.00 0.00 H new ATOM 190 N VAL A 12 5.897 -0.769 -1.634 1.00 0.00 N ATOM 191 CA VAL A 12 7.155 -0.097 -1.711 1.00 0.00 C ATOM 192 C VAL A 12 7.281 0.738 -0.462 1.00 0.00 C ATOM 193 O VAL A 12 8.288 0.689 0.246 1.00 0.00 O ATOM 194 CB VAL A 12 7.295 0.780 -2.969 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.705 1.339 -3.079 1.00 0.00 C ATOM 196 CG2 VAL A 12 6.929 -0.013 -4.215 1.00 0.00 C ATOM 0 H VAL A 12 5.251 -0.576 -2.399 1.00 0.00 H new ATOM 0 HA VAL A 12 7.954 -0.835 -1.785 1.00 0.00 H new ATOM 0 HB VAL A 12 6.604 1.619 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.783 1.956 -3.974 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.926 1.945 -2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.418 0.517 -3.141 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.034 0.622 -5.094 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.593 -0.873 -4.307 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.898 -0.358 -4.137 1.00 0.00 H new ATOM 206 N LEU A 13 6.206 1.450 -0.161 1.00 0.00 N ATOM 207 CA LEU A 13 6.158 2.234 1.055 1.00 0.00 C ATOM 208 C LEU A 13 5.670 1.407 2.245 1.00 0.00 C ATOM 209 O LEU A 13 5.631 1.912 3.366 1.00 0.00 O ATOM 210 CB LEU A 13 5.356 3.522 0.926 1.00 0.00 C ATOM 211 CG LEU A 13 5.140 4.030 -0.503 1.00 0.00 C ATOM 212 CD1 LEU A 13 4.027 5.065 -0.536 1.00 0.00 C ATOM 213 CD2 LEU A 13 6.430 4.612 -1.061 1.00 0.00 C ATOM 0 H LEU A 13 5.366 1.499 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 13 7.189 2.534 1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.381 3.369 1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.861 4.301 1.497 1.00 0.00 H new ATOM 0 HG LEU A 13 4.845 3.188 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.886 5.416 -1.558 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.101 4.616 -0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.294 5.907 0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.259 4.968 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.755 5.443 -0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.202 3.842 -1.072 1.00 0.00 H new ATOM 225 N ARG A 14 5.366 0.114 2.031 1.00 0.00 N ATOM 226 CA ARG A 14 4.984 -0.738 3.137 1.00 0.00 C ATOM 227 C ARG A 14 6.134 -0.595 4.104 1.00 0.00 C ATOM 228 O ARG A 14 5.980 -0.470 5.319 1.00 0.00 O ATOM 229 CB ARG A 14 4.821 -2.204 2.724 1.00 0.00 C ATOM 230 CG ARG A 14 3.388 -2.705 2.820 1.00 0.00 C ATOM 231 CD ARG A 14 3.281 -3.914 3.736 1.00 0.00 C ATOM 232 NE ARG A 14 3.486 -3.560 5.137 1.00 0.00 N ATOM 233 CZ ARG A 14 3.672 -4.452 6.108 1.00 0.00 C ATOM 234 NH1 ARG A 14 3.677 -5.750 5.833 1.00 0.00 N ATOM 235 NH2 ARG A 14 3.853 -4.044 7.356 1.00 0.00 N ATOM 0 H ARG A 14 5.381 -0.342 1.119 1.00 0.00 H new ATOM 0 HA ARG A 14 4.017 -0.450 3.550 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.172 -2.326 1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.458 -2.824 3.355 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.746 -1.907 3.193 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.026 -2.967 1.826 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.299 -4.372 3.618 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.018 -4.660 3.439 1.00 0.00 H new ATOM 0 HE ARG A 14 3.487 -2.571 5.387 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.538 -6.069 4.874 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.820 -6.429 6.580 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.850 -3.047 7.572 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.996 -4.727 8.100 1.00 0.00 H new ATOM 249 N CYS A 15 7.305 -0.531 3.465 1.00 0.00 N ATOM 250 CA CYS A 15 8.569 -0.305 4.125 1.00 0.00 C ATOM 251 C CYS A 15 8.750 1.190 4.300 1.00 0.00 C ATOM 252 O CYS A 15 9.190 1.672 5.344 1.00 0.00 O ATOM 253 CB CYS A 15 9.697 -0.843 3.249 1.00 0.00 C ATOM 254 SG CYS A 15 10.897 -1.878 4.119 1.00 0.00 S ATOM 0 H CYS A 15 7.390 -0.638 2.454 1.00 0.00 H new ATOM 0 HA CYS A 15 8.587 -0.809 5.092 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.262 -1.421 2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.222 -0.001 2.798 1.00 0.00 H new ATOM 0 HG CYS A 15 11.808 -2.282 3.284 1.00 0.00 H new ATOM 260 N SER A 16 8.402 1.909 3.238 1.00 0.00 N ATOM 261 CA SER A 16 8.511 3.357 3.218 1.00 0.00 C ATOM 262 C SER A 16 7.269 4.027 3.797 1.00 0.00 C ATOM 263 O SER A 16 6.847 5.068 3.252 1.00 0.00 O ATOM 264 CB SER A 16 8.788 3.870 1.800 1.00 0.00 C ATOM 265 OG SER A 16 9.840 4.819 1.798 1.00 0.00 O ATOM 266 OXT SER A 16 6.734 3.511 4.801 1.00 0.00 O ATOM 0 H SER A 16 8.039 1.505 2.375 1.00 0.00 H new ATOM 0 HA SER A 16 9.357 3.623 3.852 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.047 3.033 1.151 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.885 4.323 1.391 1.00 0.00 H new ATOM 0 HG SER A 16 9.998 5.130 0.882 1.00 0.00 H new