USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 12 ASN : amide:sc= -0.1 K(o=-0.1,f=-2.3!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -92:sc= -0.437 USER MOD Single : A 17 GLN : amide:sc= -1.82 K(o=-1.8,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.171 -1.224 2.540 1.00 0.00 N ATOM 77 CA PHE A 7 -5.209 -2.304 2.176 1.00 0.00 C ATOM 78 C PHE A 7 -4.226 -1.800 1.116 1.00 0.00 C ATOM 79 O PHE A 7 -3.029 -1.793 1.321 1.00 0.00 O ATOM 80 CB PHE A 7 -6.075 -3.432 1.612 1.00 0.00 C ATOM 81 CG PHE A 7 -6.451 -4.382 2.724 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.451 -5.007 3.477 1.00 0.00 C ATOM 83 CD2 PHE A 7 -7.799 -4.637 3.001 1.00 0.00 C ATOM 84 CE1 PHE A 7 -5.800 -5.889 4.508 1.00 0.00 C ATOM 85 CE2 PHE A 7 -8.148 -5.518 4.031 1.00 0.00 C ATOM 86 CZ PHE A 7 -7.148 -6.144 4.785 1.00 0.00 C ATOM 0 HA PHE A 7 -4.615 -2.634 3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.973 -3.020 1.152 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.533 -3.965 0.831 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.411 -4.810 3.264 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.570 -4.154 2.420 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.029 -6.372 5.089 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.188 -5.715 4.244 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.417 -6.824 5.580 1.00 0.00 H new ATOM 96 N PHE A 8 -4.722 -1.379 -0.016 1.00 0.00 N ATOM 97 CA PHE A 8 -3.815 -0.877 -1.086 1.00 0.00 C ATOM 98 C PHE A 8 -2.782 0.087 -0.494 1.00 0.00 C ATOM 99 O PHE A 8 -1.591 -0.134 -0.583 1.00 0.00 O ATOM 100 CB PHE A 8 -4.729 -0.144 -2.069 1.00 0.00 C ATOM 101 CG PHE A 8 -4.042 -0.031 -3.408 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.926 0.802 -3.554 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.520 -0.760 -4.504 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.289 0.907 -4.797 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.883 -0.655 -5.747 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.767 0.178 -5.892 1.00 0.00 C ATOM 0 H PHE A 8 -5.716 -1.361 -0.245 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.260 -1.682 -1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.671 -0.682 -2.176 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.970 0.848 -1.687 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.557 1.363 -2.709 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.380 -1.403 -4.391 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.429 1.550 -4.910 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.252 -1.216 -6.593 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.274 0.258 -6.850 1.00 0.00 H new ATOM 116 N ARG A 9 -3.229 1.153 0.112 1.00 0.00 N ATOM 117 CA ARG A 9 -2.272 2.128 0.709 1.00 0.00 C ATOM 118 C ARG A 9 -1.300 1.406 1.645 1.00 0.00 C ATOM 119 O ARG A 9 -0.110 1.655 1.632 1.00 0.00 O ATOM 120 CB ARG A 9 -3.144 3.109 1.493 1.00 0.00 C ATOM 121 CG ARG A 9 -2.420 4.451 1.613 1.00 0.00 C ATOM 122 CD ARG A 9 -2.312 4.843 3.089 1.00 0.00 C ATOM 123 NE ARG A 9 -3.287 5.956 3.263 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.929 7.045 3.885 1.00 0.00 C ATOM 125 NH1 ARG A 9 -1.727 7.528 3.718 1.00 0.00 N ATOM 126 NH2 ARG A 9 -3.771 7.652 4.675 1.00 0.00 N ATOM 0 H ARG A 9 -4.215 1.391 0.220 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.670 2.633 -0.046 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.101 3.244 0.990 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.359 2.709 2.484 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.426 4.381 1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.961 5.219 1.060 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.552 4.002 3.740 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.300 5.161 3.340 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.234 5.866 2.896 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.068 7.053 3.101 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.447 8.380 4.205 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.710 7.275 4.806 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.491 8.504 5.161 1.00 0.00 H new ATOM 140 N LEU A 10 -1.797 0.514 2.458 1.00 0.00 N ATOM 141 CA LEU A 10 -0.899 -0.223 3.394 1.00 0.00 C ATOM 142 C LEU A 10 0.195 -0.953 2.612 1.00 0.00 C ATOM 143 O LEU A 10 1.371 -0.798 2.876 1.00 0.00 O ATOM 144 CB LEU A 10 -1.808 -1.225 4.107 1.00 0.00 C ATOM 145 CG LEU A 10 -1.170 -1.639 5.434 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.023 -2.722 6.096 1.00 0.00 C ATOM 147 CD2 LEU A 10 0.235 -2.186 5.174 1.00 0.00 C ATOM 0 H LEU A 10 -2.784 0.264 2.515 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.397 0.443 4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.787 -0.781 4.285 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.965 -2.101 3.478 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.108 -0.773 6.093 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.568 -3.016 7.042 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.025 -2.334 6.281 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.086 -3.589 5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.691 -2.481 6.119 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.172 -3.052 4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.844 -1.415 4.703 1.00 0.00 H new ATOM 159 N PHE A 11 -0.181 -1.749 1.648 1.00 0.00 N ATOM 160 CA PHE A 11 0.838 -2.488 0.850 1.00 0.00 C ATOM 161 C PHE A 11 1.795 -1.502 0.174 1.00 0.00 C ATOM 162 O PHE A 11 2.997 -1.673 0.199 1.00 0.00 O ATOM 163 CB PHE A 11 0.037 -3.262 -0.197 1.00 0.00 C ATOM 164 CG PHE A 11 0.319 -4.739 -0.056 1.00 0.00 C ATOM 165 CD1 PHE A 11 -0.006 -5.404 1.132 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.906 -5.443 -1.114 1.00 0.00 C ATOM 167 CE1 PHE A 11 0.256 -6.773 1.262 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.168 -6.812 -0.984 1.00 0.00 C ATOM 169 CZ PHE A 11 0.843 -7.477 0.204 1.00 0.00 C ATOM 0 H PHE A 11 -1.150 -1.919 1.379 1.00 0.00 H new ATOM 0 HA PHE A 11 1.446 -3.149 1.467 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.028 -3.071 -0.070 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.304 -2.924 -1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.459 -4.861 1.948 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.157 -4.930 -2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.005 -7.286 2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.621 -7.355 -1.800 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.045 -8.533 0.304 1.00 0.00 H new ATOM 179 N ASN A 12 1.269 -0.471 -0.430 1.00 0.00 N ATOM 180 CA ASN A 12 2.149 0.525 -1.107 1.00 0.00 C ATOM 181 C ASN A 12 3.150 1.109 -0.107 1.00 0.00 C ATOM 182 O ASN A 12 4.349 1.020 -0.290 1.00 0.00 O ATOM 183 CB ASN A 12 1.201 1.611 -1.615 1.00 0.00 C ATOM 184 CG ASN A 12 1.893 2.422 -2.711 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.947 2.047 -3.187 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.344 3.527 -3.135 1.00 0.00 N ATOM 0 H ASN A 12 0.269 -0.275 -0.484 1.00 0.00 H new ATOM 0 HA ASN A 12 2.730 0.082 -1.916 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.289 1.159 -2.004 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.908 2.265 -0.794 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.799 4.075 -3.865 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.460 3.843 -2.737 1.00 0.00 H new ATOM 193 N ARG A 13 2.669 1.706 0.949 1.00 0.00 N ATOM 194 CA ARG A 13 3.594 2.296 1.959 1.00 0.00 C ATOM 195 C ARG A 13 4.577 1.233 2.459 1.00 0.00 C ATOM 196 O ARG A 13 5.777 1.426 2.442 1.00 0.00 O ATOM 197 CB ARG A 13 2.689 2.766 3.098 1.00 0.00 C ATOM 198 CG ARG A 13 2.489 4.280 3.000 1.00 0.00 C ATOM 199 CD ARG A 13 3.342 4.979 4.060 1.00 0.00 C ATOM 200 NE ARG A 13 2.431 5.971 4.694 1.00 0.00 N ATOM 201 CZ ARG A 13 1.331 5.571 5.270 1.00 0.00 C ATOM 202 NH1 ARG A 13 1.234 4.348 5.715 1.00 0.00 N ATOM 203 NH2 ARG A 13 0.327 6.394 5.400 1.00 0.00 N ATOM 0 H ARG A 13 1.676 1.811 1.156 1.00 0.00 H new ATOM 0 HA ARG A 13 4.189 3.112 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.726 2.257 3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.133 2.509 4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.767 4.630 2.006 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.437 4.528 3.143 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.722 4.267 4.793 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.207 5.468 3.611 1.00 0.00 H new ATOM 0 HE ARG A 13 2.667 6.963 4.678 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.019 3.704 5.613 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.374 4.036 6.165 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.402 7.350 5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.533 6.082 5.850 1.00 0.00 H new ATOM 217 N SER A 14 4.077 0.112 2.903 1.00 0.00 N ATOM 218 CA SER A 14 4.984 -0.962 3.402 1.00 0.00 C ATOM 219 C SER A 14 6.058 -1.275 2.357 1.00 0.00 C ATOM 220 O SER A 14 7.225 -1.396 2.670 1.00 0.00 O ATOM 221 CB SER A 14 4.079 -2.174 3.621 1.00 0.00 C ATOM 222 OG SER A 14 3.941 -2.411 5.016 1.00 0.00 O ATOM 0 H SER A 14 3.082 -0.107 2.942 1.00 0.00 H new ATOM 0 HA SER A 14 5.505 -0.672 4.315 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.102 -1.998 3.172 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.502 -3.051 3.131 1.00 0.00 H new ATOM 0 HG SER A 14 3.360 -3.187 5.160 1.00 0.00 H new ATOM 228 N PHE A 15 5.671 -1.406 1.117 1.00 0.00 N ATOM 229 CA PHE A 15 6.670 -1.711 0.053 1.00 0.00 C ATOM 230 C PHE A 15 7.679 -0.565 -0.068 1.00 0.00 C ATOM 231 O PHE A 15 8.876 -0.771 -0.024 1.00 0.00 O ATOM 232 CB PHE A 15 5.853 -1.844 -1.232 1.00 0.00 C ATOM 233 CG PHE A 15 5.622 -3.305 -1.533 1.00 0.00 C ATOM 234 CD1 PHE A 15 4.832 -4.080 -0.676 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.199 -3.885 -2.669 1.00 0.00 C ATOM 236 CE1 PHE A 15 4.617 -5.434 -0.956 1.00 0.00 C ATOM 237 CE2 PHE A 15 5.985 -5.240 -2.949 1.00 0.00 C ATOM 238 CZ PHE A 15 5.194 -6.015 -2.091 1.00 0.00 C ATOM 0 H PHE A 15 4.707 -1.315 0.795 1.00 0.00 H new ATOM 0 HA PHE A 15 7.240 -2.615 0.268 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.899 -1.329 -1.124 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.379 -1.370 -2.061 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.388 -3.633 0.201 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.809 -3.287 -3.330 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.005 -6.031 -0.296 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.429 -5.687 -3.826 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.029 -7.061 -2.305 1.00 0.00 H new ATOM 248 N THR A 16 7.205 0.641 -0.219 1.00 0.00 N ATOM 249 CA THR A 16 8.138 1.799 -0.343 1.00 0.00 C ATOM 250 C THR A 16 9.054 1.872 0.882 1.00 0.00 C ATOM 251 O THR A 16 10.258 1.977 0.762 1.00 0.00 O ATOM 252 CB THR A 16 7.234 3.030 -0.410 1.00 0.00 C ATOM 253 OG1 THR A 16 5.981 2.729 0.190 1.00 0.00 O ATOM 254 CG2 THR A 16 7.020 3.429 -1.870 1.00 0.00 C ATOM 0 H THR A 16 6.213 0.876 -0.262 1.00 0.00 H new ATOM 0 HA THR A 16 8.783 1.719 -1.218 1.00 0.00 H new ATOM 0 HB THR A 16 7.704 3.856 0.124 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.357 2.413 -0.496 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.375 4.307 -1.917 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.981 3.660 -2.329 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.550 2.605 -2.407 1.00 0.00 H new ATOM 262 N GLN A 17 8.493 1.816 2.059 1.00 0.00 N ATOM 263 CA GLN A 17 9.333 1.881 3.289 1.00 0.00 C ATOM 264 C GLN A 17 10.315 0.707 3.323 1.00 0.00 C ATOM 265 O GLN A 17 11.470 0.862 3.664 1.00 0.00 O ATOM 266 CB GLN A 17 8.343 1.786 4.450 1.00 0.00 C ATOM 267 CG GLN A 17 8.844 2.633 5.621 1.00 0.00 C ATOM 268 CD GLN A 17 9.807 1.807 6.476 1.00 0.00 C ATOM 269 OE1 GLN A 17 10.823 1.348 5.994 1.00 0.00 O ATOM 270 NE2 GLN A 17 9.528 1.596 7.732 1.00 0.00 N ATOM 0 H GLN A 17 7.490 1.728 2.222 1.00 0.00 H new ATOM 0 HA GLN A 17 9.928 2.793 3.334 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.360 2.132 4.132 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.230 0.747 4.761 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.346 3.526 5.249 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.002 2.970 6.226 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.675 1.982 8.137 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.163 1.045 8.310 1.00 0.00 H new