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= -0.226 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 87:sc= 0.0153 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.0945 X(o=0.094,f=0) USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -0.818 -17.866 -0.482 1.00 0.00 N ATOM 64 CA ALA A 5 -1.824 -16.859 -0.031 1.00 0.00 C ATOM 65 C ALA A 5 -2.262 -15.981 -1.194 1.00 0.00 C ATOM 66 O ALA A 5 -3.418 -15.671 -1.345 1.00 0.00 O ATOM 67 CB ALA A 5 -1.099 -15.989 0.987 1.00 0.00 C ATOM 0 HA ALA A 5 -2.709 -17.346 0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.779 -15.224 1.362 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.756 -16.608 1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.242 -15.511 0.512 1.00 0.00 H new ATOM 73 N THR A 6 -1.332 -15.553 -1.990 1.00 0.00 N ATOM 74 CA THR A 6 -1.664 -14.650 -3.125 1.00 0.00 C ATOM 75 C THR A 6 -2.786 -15.228 -3.990 1.00 0.00 C ATOM 76 O THR A 6 -3.731 -14.540 -4.308 1.00 0.00 O ATOM 77 CB THR A 6 -0.357 -14.537 -3.899 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.041 -15.801 -4.466 1.00 0.00 O ATOM 79 CG2 THR A 6 0.753 -14.114 -2.934 1.00 0.00 C ATOM 0 H THR A 6 -0.344 -15.791 -1.905 1.00 0.00 H new ATOM 0 HA THR A 6 -2.035 -13.680 -2.794 1.00 0.00 H new ATOM 0 HB THR A 6 -0.453 -13.798 -4.694 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.799 -15.734 -4.967 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.694 -14.030 -3.477 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.502 -13.150 -2.491 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.854 -14.860 -2.146 1.00 0.00 H new ATOM 87 N CYS A 7 -2.723 -16.475 -4.366 1.00 0.00 N ATOM 88 CA CYS A 7 -3.844 -17.018 -5.185 1.00 0.00 C ATOM 89 C CYS A 7 -5.151 -16.665 -4.478 1.00 0.00 C ATOM 90 O CYS A 7 -6.097 -16.192 -5.075 1.00 0.00 O ATOM 91 CB CYS A 7 -3.639 -18.532 -5.227 1.00 0.00 C ATOM 92 SG CYS A 7 -4.433 -19.199 -6.712 1.00 0.00 S ATOM 0 H CYS A 7 -1.968 -17.126 -4.150 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.875 -16.612 -6.196 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.575 -18.767 -5.232 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.063 -18.993 -4.335 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.260 -20.487 -6.755 1.00 0.00 H new ATOM 97 N ALA A 8 -5.182 -16.872 -3.191 1.00 0.00 N ATOM 98 CA ALA A 8 -6.390 -16.536 -2.385 1.00 0.00 C ATOM 99 C ALA A 8 -6.469 -15.031 -2.181 1.00 0.00 C ATOM 100 O ALA A 8 -7.464 -14.389 -2.437 1.00 0.00 O ATOM 101 CB ALA A 8 -6.106 -17.179 -1.034 1.00 0.00 C ATOM 0 H ALA A 8 -4.409 -17.266 -2.655 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.315 -16.871 -2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.940 -16.990 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.979 -18.254 -1.162 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.195 -16.754 -0.613 1.00 0.00 H new ATOM 107 N THR A 9 -5.396 -14.499 -1.694 1.00 0.00 N ATOM 108 CA THR A 9 -5.279 -13.055 -1.401 1.00 0.00 C ATOM 109 C THR A 9 -5.451 -12.220 -2.677 1.00 0.00 C ATOM 110 O THR A 9 -5.676 -11.028 -2.639 1.00 0.00 O ATOM 111 CB THR A 9 -3.870 -12.945 -0.826 1.00 0.00 C ATOM 112 OG1 THR A 9 -3.889 -13.384 0.527 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.356 -11.500 -0.880 1.00 0.00 C ATOM 0 H THR A 9 -4.555 -15.033 -1.477 1.00 0.00 H new ATOM 0 HA THR A 9 -6.043 -12.679 -0.720 1.00 0.00 H new ATOM 0 HB THR A 9 -3.203 -13.567 -1.423 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.760 -14.355 0.558 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.350 -11.456 -0.463 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.335 -11.160 -1.915 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.018 -10.857 -0.300 1.00 0.00 H new ATOM 121 N GLN A 10 -5.323 -12.819 -3.814 1.00 0.00 N ATOM 122 CA GLN A 10 -5.460 -12.031 -5.062 1.00 0.00 C ATOM 123 C GLN A 10 -6.760 -11.228 -5.003 1.00 0.00 C ATOM 124 O GLN A 10 -6.846 -10.125 -5.506 1.00 0.00 O ATOM 125 CB GLN A 10 -5.504 -13.062 -6.189 1.00 0.00 C ATOM 126 CG GLN A 10 -4.766 -12.516 -7.414 1.00 0.00 C ATOM 127 CD GLN A 10 -3.982 -13.647 -8.083 1.00 0.00 C ATOM 128 OE1 GLN A 10 -4.421 -14.207 -9.067 1.00 0.00 O ATOM 129 NE2 GLN A 10 -2.830 -14.009 -7.587 1.00 0.00 N ATOM 0 H GLN A 10 -5.131 -13.813 -3.938 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.644 -11.324 -5.210 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.044 -13.994 -5.861 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.538 -13.290 -6.447 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.478 -12.086 -8.119 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.088 -11.716 -7.117 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.460 -13.539 -6.761 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.300 -14.762 -8.026 1.00 0.00 H new ATOM 138 N ARG A 11 -7.767 -11.768 -4.373 1.00 0.00 N ATOM 139 CA ARG A 11 -9.057 -11.024 -4.264 1.00 0.00 C ATOM 140 C ARG A 11 -8.995 -10.009 -3.113 1.00 0.00 C ATOM 141 O ARG A 11 -9.375 -8.868 -3.271 1.00 0.00 O ATOM 142 CB ARG A 11 -10.143 -12.080 -4.006 1.00 0.00 C ATOM 143 CG ARG A 11 -9.703 -13.059 -2.913 1.00 0.00 C ATOM 144 CD ARG A 11 -10.690 -13.009 -1.745 1.00 0.00 C ATOM 145 NE ARG A 11 -10.932 -14.437 -1.391 1.00 0.00 N ATOM 146 CZ ARG A 11 -11.311 -14.765 -0.184 1.00 0.00 C ATOM 147 NH1 ARG A 11 -11.495 -13.844 0.724 1.00 0.00 N ATOM 148 NH2 ARG A 11 -11.508 -16.020 0.115 1.00 0.00 N ATOM 0 H ARG A 11 -7.755 -12.687 -3.931 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.269 -10.460 -5.172 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.070 -11.589 -3.709 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.352 -12.626 -4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.654 -14.070 -3.316 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.701 -12.805 -2.566 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.277 -12.457 -0.901 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.616 -12.510 -2.030 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.801 -15.163 -2.096 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.343 -12.862 0.493 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.791 -14.107 1.664 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.366 -16.741 -0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.804 -16.280 1.056 1.00 0.00 H new ATOM 162 N LEU A 12 -8.520 -10.405 -1.959 1.00 0.00 N ATOM 163 CA LEU A 12 -8.440 -9.444 -0.820 1.00 0.00 C ATOM 164 C LEU A 12 -7.299 -8.499 -1.021 1.00 0.00 C ATOM 165 O LEU A 12 -7.296 -7.410 -0.488 1.00 0.00 O ATOM 166 CB LEU A 12 -8.320 -10.308 0.456 1.00 0.00 C ATOM 167 CG LEU A 12 -6.902 -10.321 1.063 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.893 -10.710 0.016 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.514 -8.966 1.600 1.00 0.00 C ATOM 0 H LEU A 12 -8.186 -11.348 -1.758 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.320 -8.806 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.022 -9.937 1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.615 -11.331 0.221 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.911 -11.043 1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.896 -10.716 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.128 -11.704 -0.364 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.924 -9.992 -0.804 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.509 -9.015 2.019 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.535 -8.235 0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.217 -8.668 2.377 1.00 0.00 H new ATOM 181 N ALA A 13 -6.345 -8.864 -1.801 1.00 0.00 N ATOM 182 CA ALA A 13 -5.236 -7.927 -2.035 1.00 0.00 C ATOM 183 C ALA A 13 -5.833 -6.560 -2.225 1.00 0.00 C ATOM 184 O ALA A 13 -5.383 -5.577 -1.684 1.00 0.00 O ATOM 185 CB ALA A 13 -4.624 -8.404 -3.331 1.00 0.00 C ATOM 0 H ALA A 13 -6.282 -9.760 -2.284 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.506 -7.884 -1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.782 -7.764 -3.593 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.277 -9.431 -3.213 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.371 -8.362 -4.123 1.00 0.00 H new ATOM 191 N ASN A 14 -6.905 -6.560 -2.943 1.00 0.00 N ATOM 192 CA ASN A 14 -7.679 -5.338 -3.208 1.00 0.00 C ATOM 193 C ASN A 14 -8.092 -4.691 -1.892 1.00 0.00 C ATOM 194 O ASN A 14 -7.926 -3.510 -1.667 1.00 0.00 O ATOM 195 CB ASN A 14 -8.908 -5.895 -3.906 1.00 0.00 C ATOM 196 CG ASN A 14 -8.592 -6.186 -5.368 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.659 -5.310 -6.207 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.244 -7.397 -5.705 1.00 0.00 N ATOM 0 H ASN A 14 -7.292 -7.398 -3.376 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.138 -4.583 -3.779 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.237 -6.807 -3.408 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.729 -5.181 -3.838 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.026 -7.613 -6.678 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.190 -8.128 -4.996 1.00 0.00 H new ATOM 205 N PHE A 15 -8.636 -5.492 -1.030 1.00 0.00 N ATOM 206 CA PHE A 15 -9.097 -5.022 0.298 1.00 0.00 C ATOM 207 C PHE A 15 -7.949 -4.313 1.011 1.00 0.00 C ATOM 208 O PHE A 15 -8.131 -3.361 1.744 1.00 0.00 O ATOM 209 CB PHE A 15 -9.520 -6.346 0.973 1.00 0.00 C ATOM 210 CG PHE A 15 -9.035 -6.520 2.392 1.00 0.00 C ATOM 211 CD1 PHE A 15 -8.964 -5.458 3.288 1.00 0.00 C ATOM 212 CD2 PHE A 15 -8.702 -7.803 2.811 1.00 0.00 C ATOM 213 CE1 PHE A 15 -8.554 -5.692 4.606 1.00 0.00 C ATOM 214 CE2 PHE A 15 -8.287 -8.045 4.112 1.00 0.00 C ATOM 215 CZ PHE A 15 -8.213 -6.987 5.021 1.00 0.00 C ATOM 0 H PHE A 15 -8.785 -6.487 -1.197 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.908 -4.294 0.290 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.608 -6.409 0.966 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -9.149 -7.177 0.373 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -9.224 -4.459 2.969 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.767 -8.624 2.112 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.500 -4.871 5.306 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.023 -9.046 4.421 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.895 -7.166 6.038 1.00 0.00 H new ATOM 225 N LEU A 16 -6.770 -4.786 0.800 1.00 0.00 N ATOM 226 CA LEU A 16 -5.583 -4.195 1.463 1.00 0.00 C ATOM 227 C LEU A 16 -4.902 -3.130 0.608 1.00 0.00 C ATOM 228 O LEU A 16 -4.627 -2.038 1.063 1.00 0.00 O ATOM 229 CB LEU A 16 -4.697 -5.410 1.611 1.00 0.00 C ATOM 230 CG LEU A 16 -5.353 -6.361 2.593 1.00 0.00 C ATOM 231 CD1 LEU A 16 -4.401 -7.511 2.920 1.00 0.00 C ATOM 232 CD2 LEU A 16 -5.725 -5.615 3.876 1.00 0.00 C ATOM 0 H LEU A 16 -6.568 -5.574 0.184 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.820 -3.679 2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.557 -5.898 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.709 -5.118 1.967 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.259 -6.765 2.141 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.879 -8.190 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.156 -8.052 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.488 -7.113 3.362 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.196 -6.306 4.575 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.825 -5.198 4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.420 -4.809 3.640 1.00 0.00 H new ATOM 244 N VAL A 17 -4.626 -3.433 -0.619 1.00 0.00 N ATOM 245 CA VAL A 17 -3.963 -2.433 -1.486 1.00 0.00 C ATOM 246 C VAL A 17 -4.880 -1.223 -1.601 1.00 0.00 C ATOM 247 O VAL A 17 -4.442 -0.089 -1.646 1.00 0.00 O ATOM 248 CB VAL A 17 -3.757 -3.160 -2.810 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.754 -4.292 -2.580 1.00 0.00 C ATOM 250 CG2 VAL A 17 -5.079 -3.763 -3.279 1.00 0.00 C ATOM 0 H VAL A 17 -4.830 -4.329 -1.061 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.009 -2.060 -1.113 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.391 -2.463 -3.564 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.590 -4.828 -3.515 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.810 -3.876 -2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.147 -4.980 -1.831 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.927 -4.282 -4.226 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.442 -4.469 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.813 -2.969 -3.414 1.00 0.00 H new ATOM 260 N ARG A 18 -6.157 -1.464 -1.602 1.00 0.00 N ATOM 261 CA ARG A 18 -7.134 -0.353 -1.660 1.00 0.00 C ATOM 262 C ARG A 18 -7.258 0.257 -0.262 1.00 0.00 C ATOM 263 O ARG A 18 -7.567 1.420 -0.098 1.00 0.00 O ATOM 264 CB ARG A 18 -8.437 -1.025 -2.075 1.00 0.00 C ATOM 265 CG ARG A 18 -9.490 0.039 -2.387 1.00 0.00 C ATOM 266 CD ARG A 18 -10.887 -0.577 -2.275 1.00 0.00 C ATOM 267 NE ARG A 18 -11.446 -0.036 -1.004 1.00 0.00 N ATOM 268 CZ ARG A 18 -12.714 -0.179 -0.733 1.00 0.00 C ATOM 269 NH1 ARG A 18 -13.503 -0.790 -1.576 1.00 0.00 N ATOM 270 NH2 ARG A 18 -13.197 0.289 0.385 1.00 0.00 N ATOM 0 H ARG A 18 -6.569 -2.396 -1.565 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.855 0.447 -2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.271 -1.653 -2.950 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.791 -1.678 -1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.393 0.876 -1.695 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.335 0.436 -3.390 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.509 -0.303 -3.128 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.838 -1.666 -2.253 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.836 0.447 -0.345 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.128 -1.158 -2.451 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.494 -0.899 -1.360 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.583 0.766 1.046 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.188 0.178 0.598 1.00 0.00 H new