USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 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 6 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 89:sc= 0.00838 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.158 X(o=0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.185 -18.134 -0.462 1.00 0.00 N ATOM 64 CA ALA A 5 -2.031 -16.994 -0.002 1.00 0.00 C ATOM 65 C ALA A 5 -2.410 -16.104 -1.175 1.00 0.00 C ATOM 66 O ALA A 5 -3.552 -15.770 -1.359 1.00 0.00 O ATOM 67 CB ALA A 5 -1.166 -16.191 0.963 1.00 0.00 C ATOM 0 HA ALA A 5 -2.949 -17.355 0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.733 -15.338 1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.870 -16.824 1.800 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.276 -15.836 0.444 1.00 0.00 H new ATOM 73 N THR A 6 -1.450 -15.703 -1.954 1.00 0.00 N ATOM 74 CA THR A 6 -1.746 -14.800 -3.099 1.00 0.00 C ATOM 75 C THR A 6 -2.885 -15.357 -3.952 1.00 0.00 C ATOM 76 O THR A 6 -3.776 -14.631 -4.340 1.00 0.00 O ATOM 77 CB THR A 6 -0.437 -14.747 -3.880 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.120 -16.051 -4.351 1.00 0.00 O ATOM 79 CG2 THR A 6 0.676 -14.253 -2.954 1.00 0.00 C ATOM 0 H THR A 6 -0.469 -15.962 -1.848 1.00 0.00 H new ATOM 0 HA THR A 6 -2.075 -13.811 -2.781 1.00 0.00 H new ATOM 0 HB THR A 6 -0.536 -14.069 -4.728 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.720 -16.022 -4.855 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.616 -14.212 -3.504 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.428 -13.258 -2.585 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.779 -14.937 -2.111 1.00 0.00 H new ATOM 87 N CYS A 7 -2.900 -16.630 -4.231 1.00 0.00 N ATOM 88 CA CYS A 7 -4.036 -17.166 -5.031 1.00 0.00 C ATOM 89 C CYS A 7 -5.333 -16.742 -4.341 1.00 0.00 C ATOM 90 O CYS A 7 -6.248 -16.229 -4.956 1.00 0.00 O ATOM 91 CB CYS A 7 -3.871 -18.686 -5.011 1.00 0.00 C ATOM 92 SG CYS A 7 -3.638 -19.284 -6.704 1.00 0.00 S ATOM 0 H CYS A 7 -2.193 -17.309 -3.948 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.059 -16.800 -6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.016 -18.963 -4.394 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.749 -19.153 -4.566 1.00 0.00 H new ATOM 0 HG CYS A 7 -3.495 -20.576 -6.692 1.00 0.00 H new ATOM 97 N ALA A 8 -5.393 -16.927 -3.050 1.00 0.00 N ATOM 98 CA ALA A 8 -6.596 -16.514 -2.270 1.00 0.00 C ATOM 99 C ALA A 8 -6.590 -15.005 -2.096 1.00 0.00 C ATOM 100 O ALA A 8 -7.529 -14.304 -2.408 1.00 0.00 O ATOM 101 CB ALA A 8 -6.369 -17.140 -0.904 1.00 0.00 C ATOM 0 H ALA A 8 -4.650 -17.352 -2.495 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.530 -16.811 -2.748 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.204 -16.895 -0.248 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.295 -18.223 -1.008 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.445 -16.752 -0.475 1.00 0.00 H new ATOM 107 N THR A 9 -5.500 -14.536 -1.585 1.00 0.00 N ATOM 108 CA THR A 9 -5.293 -13.097 -1.330 1.00 0.00 C ATOM 109 C THR A 9 -5.463 -12.300 -2.627 1.00 0.00 C ATOM 110 O THR A 9 -5.633 -11.098 -2.628 1.00 0.00 O ATOM 111 CB THR A 9 -3.862 -13.051 -0.803 1.00 0.00 C ATOM 112 OG1 THR A 9 -3.855 -13.486 0.551 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.288 -11.632 -0.880 1.00 0.00 C ATOM 0 H THR A 9 -4.707 -15.121 -1.321 1.00 0.00 H new ATOM 0 HA THR A 9 -6.005 -12.657 -0.631 1.00 0.00 H new ATOM 0 HB THR A 9 -3.244 -13.704 -1.419 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.736 -14.458 0.582 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.267 -11.631 -0.498 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.287 -11.296 -1.917 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.901 -10.959 -0.281 1.00 0.00 H new ATOM 121 N GLN A 10 -5.407 -12.955 -3.741 1.00 0.00 N ATOM 122 CA GLN A 10 -5.555 -12.218 -5.018 1.00 0.00 C ATOM 123 C GLN A 10 -6.810 -11.351 -4.946 1.00 0.00 C ATOM 124 O GLN A 10 -6.867 -10.276 -5.510 1.00 0.00 O ATOM 125 CB GLN A 10 -5.696 -13.292 -6.097 1.00 0.00 C ATOM 126 CG GLN A 10 -4.947 -12.849 -7.354 1.00 0.00 C ATOM 127 CD GLN A 10 -3.737 -13.758 -7.577 1.00 0.00 C ATOM 128 OE1 GLN A 10 -3.824 -14.742 -8.285 1.00 0.00 O ATOM 129 NE2 GLN A 10 -2.603 -13.467 -7.000 1.00 0.00 N ATOM 0 H GLN A 10 -5.266 -13.962 -3.826 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.710 -11.562 -5.229 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.296 -14.240 -5.737 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.749 -13.457 -6.326 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.610 -12.890 -8.218 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.623 -11.814 -7.250 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.530 -12.641 -6.406 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.790 -14.065 -7.143 1.00 0.00 H new ATOM 138 N ARG A 11 -7.814 -11.804 -4.245 1.00 0.00 N ATOM 139 CA ARG A 11 -9.055 -10.990 -4.130 1.00 0.00 C ATOM 140 C ARG A 11 -8.912 -9.946 -3.012 1.00 0.00 C ATOM 141 O ARG A 11 -9.247 -8.794 -3.194 1.00 0.00 O ATOM 142 CB ARG A 11 -10.193 -11.977 -3.826 1.00 0.00 C ATOM 143 CG ARG A 11 -9.836 -12.890 -2.650 1.00 0.00 C ATOM 144 CD ARG A 11 -10.806 -12.623 -1.495 1.00 0.00 C ATOM 145 NE ARG A 11 -11.289 -13.972 -1.081 1.00 0.00 N ATOM 146 CZ ARG A 11 -12.477 -14.121 -0.553 1.00 0.00 C ATOM 147 NH1 ARG A 11 -13.257 -13.089 -0.366 1.00 0.00 N ATOM 148 NH2 ARG A 11 -12.884 -15.310 -0.203 1.00 0.00 N ATOM 0 H ARG A 11 -7.828 -12.696 -3.751 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.257 -10.438 -5.048 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.105 -11.425 -3.597 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.399 -12.581 -4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.893 -13.935 -2.955 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.810 -12.707 -2.330 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.308 -12.111 -0.671 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.633 -11.987 -1.812 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.688 -14.786 -1.211 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.941 -12.156 -0.632 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.181 -13.216 0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.277 -16.118 -0.341 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.809 -15.432 0.209 1.00 0.00 H new ATOM 162 N LEU A 12 -8.415 -10.325 -1.862 1.00 0.00 N ATOM 163 CA LEU A 12 -8.256 -9.332 -0.761 1.00 0.00 C ATOM 164 C LEU A 12 -7.084 -8.441 -1.025 1.00 0.00 C ATOM 165 O LEU A 12 -7.024 -7.336 -0.532 1.00 0.00 O ATOM 166 CB LEU A 12 -8.133 -10.153 0.542 1.00 0.00 C ATOM 167 CG LEU A 12 -6.698 -10.202 1.108 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.742 -10.686 0.051 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.229 -8.842 1.565 1.00 0.00 C ATOM 0 H LEU A 12 -8.114 -11.274 -1.640 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.107 -8.655 -0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.797 -9.727 1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.476 -11.171 0.354 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.716 -10.882 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.732 -10.717 0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.033 -11.685 -0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.767 -10.007 -0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.215 -8.920 1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.241 -8.151 0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.892 -8.472 2.347 1.00 0.00 H new ATOM 181 N ALA A 13 -6.164 -8.870 -1.815 1.00 0.00 N ATOM 182 CA ALA A 13 -5.026 -7.986 -2.106 1.00 0.00 C ATOM 183 C ALA A 13 -5.576 -6.603 -2.331 1.00 0.00 C ATOM 184 O ALA A 13 -5.059 -5.616 -1.865 1.00 0.00 O ATOM 185 CB ALA A 13 -4.463 -8.529 -3.398 1.00 0.00 C ATOM 0 H ALA A 13 -6.148 -9.784 -2.268 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.276 -7.945 -1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.603 -7.931 -3.700 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.153 -9.564 -3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.226 -8.485 -4.175 1.00 0.00 H new ATOM 191 N ASN A 14 -6.681 -6.588 -2.996 1.00 0.00 N ATOM 192 CA ASN A 14 -7.412 -5.346 -3.281 1.00 0.00 C ATOM 193 C ASN A 14 -7.798 -4.652 -1.977 1.00 0.00 C ATOM 194 O ASN A 14 -7.606 -3.469 -1.788 1.00 0.00 O ATOM 195 CB ASN A 14 -8.662 -5.874 -3.964 1.00 0.00 C ATOM 196 CG ASN A 14 -8.354 -6.235 -5.413 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.317 -5.381 -6.276 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.127 -7.484 -5.715 1.00 0.00 N ATOM 0 H ASN A 14 -7.125 -7.427 -3.370 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.846 -4.622 -3.867 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.033 -6.751 -3.433 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.451 -5.122 -3.928 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.918 -7.746 -6.678 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.159 -8.198 -4.988 1.00 0.00 H new ATOM 205 N PHE A 15 -8.346 -5.417 -1.084 1.00 0.00 N ATOM 206 CA PHE A 15 -8.782 -4.896 0.237 1.00 0.00 C ATOM 207 C PHE A 15 -7.616 -4.179 0.909 1.00 0.00 C ATOM 208 O PHE A 15 -7.776 -3.204 1.617 1.00 0.00 O ATOM 209 CB PHE A 15 -9.205 -6.193 0.962 1.00 0.00 C ATOM 210 CG PHE A 15 -8.695 -6.322 2.379 1.00 0.00 C ATOM 211 CD1 PHE A 15 -8.606 -5.232 3.239 1.00 0.00 C ATOM 212 CD2 PHE A 15 -8.354 -7.593 2.837 1.00 0.00 C ATOM 213 CE1 PHE A 15 -8.172 -5.422 4.555 1.00 0.00 C ATOM 214 CE2 PHE A 15 -7.913 -7.791 4.137 1.00 0.00 C ATOM 215 CZ PHE A 15 -7.822 -6.702 5.007 1.00 0.00 C ATOM 0 H PHE A 15 -8.516 -6.414 -1.218 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.585 -4.159 0.216 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.294 -6.246 0.976 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.852 -7.047 0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.871 -4.244 2.892 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.434 -8.438 2.169 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.106 -4.578 5.226 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.642 -8.780 4.474 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.484 -6.845 6.023 1.00 0.00 H new ATOM 225 N LEU A 16 -6.448 -4.672 0.697 1.00 0.00 N ATOM 226 CA LEU A 16 -5.247 -4.077 1.325 1.00 0.00 C ATOM 227 C LEU A 16 -4.587 -3.016 0.447 1.00 0.00 C ATOM 228 O LEU A 16 -4.319 -1.915 0.888 1.00 0.00 O ATOM 229 CB LEU A 16 -4.360 -5.293 1.464 1.00 0.00 C ATOM 230 CG LEU A 16 -5.004 -6.241 2.455 1.00 0.00 C ATOM 231 CD1 LEU A 16 -4.063 -7.408 2.748 1.00 0.00 C ATOM 232 CD2 LEU A 16 -5.330 -5.494 3.750 1.00 0.00 C ATOM 0 H LEU A 16 -6.264 -5.480 0.103 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.460 -3.552 2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.232 -5.782 0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.367 -5.002 1.807 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.927 -6.631 2.027 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.534 -8.085 3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.851 -7.945 1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.132 -7.028 3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.793 -6.180 4.459 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.412 -5.093 4.180 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.018 -4.676 3.535 1.00 0.00 H new ATOM 244 N VAL A 17 -4.313 -3.328 -0.781 1.00 0.00 N ATOM 245 CA VAL A 17 -3.662 -2.324 -1.661 1.00 0.00 C ATOM 246 C VAL A 17 -4.621 -1.160 -1.873 1.00 0.00 C ATOM 247 O VAL A 17 -4.226 -0.012 -1.928 1.00 0.00 O ATOM 248 CB VAL A 17 -3.357 -3.079 -2.952 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.275 -4.119 -2.655 1.00 0.00 C ATOM 250 CG2 VAL A 17 -4.614 -3.798 -3.446 1.00 0.00 C ATOM 0 H VAL A 17 -4.509 -4.230 -1.215 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.748 -1.896 -1.248 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.022 -2.380 -3.718 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.041 -4.671 -3.565 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.377 -3.617 -2.294 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.635 -4.811 -1.893 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.388 -4.334 -4.368 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.950 -4.505 -2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.400 -3.067 -3.635 1.00 0.00 H new ATOM 260 N ARG A 18 -5.884 -1.449 -1.948 1.00 0.00 N ATOM 261 CA ARG A 18 -6.889 -0.374 -2.104 1.00 0.00 C ATOM 262 C ARG A 18 -7.115 0.284 -0.739 1.00 0.00 C ATOM 263 O ARG A 18 -7.701 1.342 -0.631 1.00 0.00 O ATOM 264 CB ARG A 18 -8.142 -1.102 -2.575 1.00 0.00 C ATOM 265 CG ARG A 18 -9.132 -0.096 -3.166 1.00 0.00 C ATOM 266 CD ARG A 18 -9.528 -0.538 -4.577 1.00 0.00 C ATOM 267 NE ARG A 18 -8.532 0.109 -5.478 1.00 0.00 N ATOM 268 CZ ARG A 18 -8.649 1.372 -5.790 1.00 0.00 C ATOM 269 NH1 ARG A 18 -9.638 2.079 -5.313 1.00 0.00 N ATOM 270 NH2 ARG A 18 -7.775 1.930 -6.581 1.00 0.00 N ATOM 0 H ARG A 18 -6.266 -2.394 -1.907 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.594 0.411 -2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.880 -1.851 -3.322 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.602 -1.632 -1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.017 -0.026 -2.534 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.683 0.897 -3.197 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.500 -1.623 -4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.543 -0.222 -4.819 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.756 -0.437 -5.852 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.323 1.645 -4.694 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.725 3.065 -5.559 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.002 1.380 -6.955 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.865 2.916 -6.826 1.00 0.00 H new