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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 106:sc= 1.14 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.284 -15.884 -3.257 1.00 0.00 N ATOM 54 CA GLY A 6 1.491 -14.618 -3.404 1.00 0.00 C ATOM 55 C GLY A 6 1.585 -13.834 -2.087 1.00 0.00 C ATOM 56 O GLY A 6 1.524 -12.621 -2.055 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.878 -14.021 -4.230 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.451 -14.846 -3.636 1.00 0.00 H new ATOM 60 N ALA A 7 1.734 -14.548 -1.005 1.00 0.00 N ATOM 61 CA ALA A 7 1.841 -13.926 0.348 1.00 0.00 C ATOM 62 C ALA A 7 3.089 -13.046 0.441 1.00 0.00 C ATOM 63 O ALA A 7 3.129 -12.076 1.172 1.00 0.00 O ATOM 64 CB ALA A 7 2.016 -15.062 1.358 1.00 0.00 C ATOM 0 H ALA A 7 1.788 -15.567 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 7 0.954 -13.323 0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.098 -14.646 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.154 -15.727 1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.921 -15.622 1.122 1.00 0.00 H new ATOM 70 N LEU A 8 4.117 -13.391 -0.289 1.00 0.00 N ATOM 71 CA LEU A 8 5.386 -12.605 -0.254 1.00 0.00 C ATOM 72 C LEU A 8 5.222 -11.309 -1.062 1.00 0.00 C ATOM 73 O LEU A 8 5.528 -10.234 -0.580 1.00 0.00 O ATOM 74 CB LEU A 8 6.519 -13.480 -0.850 1.00 0.00 C ATOM 75 CG LEU A 8 7.888 -13.115 -0.245 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.980 -13.926 -0.951 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.165 -11.610 -0.417 1.00 0.00 C ATOM 0 H LEU A 8 4.131 -14.195 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 8 5.634 -12.334 0.772 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.305 -14.532 -0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.551 -13.349 -1.932 1.00 0.00 H new ATOM 0 HG LEU A 8 7.884 -13.348 0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.952 -13.673 -0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.790 -14.990 -0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.976 -13.692 -2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.136 -11.367 0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.167 -11.359 -1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.389 -11.037 0.090 1.00 0.00 H new ATOM 89 N PHE A 9 4.685 -11.381 -2.260 1.00 0.00 N ATOM 90 CA PHE A 9 4.474 -10.096 -2.999 1.00 0.00 C ATOM 91 C PHE A 9 3.454 -9.283 -2.197 1.00 0.00 C ATOM 92 O PHE A 9 3.646 -8.100 -1.994 1.00 0.00 O ATOM 93 CB PHE A 9 3.938 -10.309 -4.418 1.00 0.00 C ATOM 94 CG PHE A 9 4.947 -11.104 -5.223 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.955 -10.443 -5.936 1.00 0.00 C ATOM 96 CD2 PHE A 9 4.873 -12.505 -5.253 1.00 0.00 C ATOM 97 CE1 PHE A 9 6.888 -11.179 -6.678 1.00 0.00 C ATOM 98 CE2 PHE A 9 5.807 -13.239 -5.994 1.00 0.00 C ATOM 99 CZ PHE A 9 6.813 -12.577 -6.707 1.00 0.00 C ATOM 0 H PHE A 9 4.396 -12.234 -2.739 1.00 0.00 H new ATOM 0 HA PHE A 9 5.432 -9.586 -3.099 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.986 -10.838 -4.383 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.751 -9.348 -4.896 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.013 -9.365 -5.914 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.096 -13.017 -4.705 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.665 -10.668 -7.228 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.751 -14.317 -6.015 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.532 -13.144 -7.280 1.00 0.00 H new ATOM 109 N LEU A 10 2.368 -9.861 -1.747 1.00 0.00 N ATOM 110 CA LEU A 10 1.366 -9.060 -0.982 1.00 0.00 C ATOM 111 C LEU A 10 2.038 -8.407 0.232 1.00 0.00 C ATOM 112 O LEU A 10 1.833 -7.244 0.518 1.00 0.00 O ATOM 113 CB LEU A 10 0.228 -9.994 -0.527 1.00 0.00 C ATOM 114 CG LEU A 10 -0.753 -9.275 0.424 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.260 -7.962 -0.202 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.943 -10.207 0.701 1.00 0.00 C ATOM 0 H LEU A 10 2.134 -10.845 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 10 0.958 -8.271 -1.614 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.313 -10.361 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.650 -10.864 -0.025 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.237 -9.033 1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.950 -7.473 0.486 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.415 -7.302 -0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.775 -8.180 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.645 -9.712 1.372 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.445 -10.445 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.585 -11.126 1.165 1.00 0.00 H new ATOM 128 N GLY A 11 2.830 -9.153 0.954 1.00 0.00 N ATOM 129 CA GLY A 11 3.506 -8.588 2.160 1.00 0.00 C ATOM 130 C GLY A 11 4.246 -7.293 1.806 1.00 0.00 C ATOM 131 O GLY A 11 4.133 -6.309 2.510 1.00 0.00 O ATOM 0 H GLY A 11 3.039 -10.132 0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.769 -8.391 2.938 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.209 -9.316 2.564 1.00 0.00 H new ATOM 135 N PHE A 12 5.009 -7.266 0.741 1.00 0.00 N ATOM 136 CA PHE A 12 5.756 -6.020 0.365 1.00 0.00 C ATOM 137 C PHE A 12 4.918 -5.118 -0.549 1.00 0.00 C ATOM 138 O PHE A 12 4.995 -3.908 -0.469 1.00 0.00 O ATOM 139 CB PHE A 12 7.046 -6.385 -0.380 1.00 0.00 C ATOM 140 CG PHE A 12 7.855 -5.130 -0.646 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.654 -4.402 -1.826 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.804 -4.695 0.289 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.399 -3.242 -2.071 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.549 -3.534 0.043 1.00 0.00 C ATOM 145 CZ PHE A 12 9.347 -2.808 -1.136 1.00 0.00 C ATOM 0 H PHE A 12 5.149 -8.056 0.111 1.00 0.00 H new ATOM 0 HA PHE A 12 5.982 -5.487 1.288 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.632 -7.089 0.211 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.806 -6.881 -1.321 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.923 -4.736 -2.548 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.961 -5.255 1.199 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.243 -2.682 -2.981 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.280 -3.199 0.764 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.922 -1.913 -1.325 1.00 0.00 H new ATOM 155 N LEU A 13 4.119 -5.684 -1.414 1.00 0.00 N ATOM 156 CA LEU A 13 3.288 -4.839 -2.320 1.00 0.00 C ATOM 157 C LEU A 13 2.267 -4.061 -1.484 1.00 0.00 C ATOM 158 O LEU A 13 1.713 -3.071 -1.921 1.00 0.00 O ATOM 159 CB LEU A 13 2.571 -5.744 -3.339 1.00 0.00 C ATOM 160 CG LEU A 13 1.590 -4.940 -4.219 1.00 0.00 C ATOM 161 CD1 LEU A 13 2.312 -3.767 -4.916 1.00 0.00 C ATOM 162 CD2 LEU A 13 0.999 -5.884 -5.275 1.00 0.00 C ATOM 0 H LEU A 13 4.006 -6.691 -1.532 1.00 0.00 H new ATOM 0 HA LEU A 13 3.918 -4.131 -2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.309 -6.237 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.029 -6.529 -2.812 1.00 0.00 H new ATOM 0 HG LEU A 13 0.800 -4.526 -3.592 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.600 -3.215 -5.530 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.735 -3.101 -4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.112 -4.155 -5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.303 -5.333 -5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.802 -6.291 -5.889 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.472 -6.700 -4.780 1.00 0.00 H new ATOM 174 N GLY A 14 2.015 -4.505 -0.282 1.00 0.00 N ATOM 175 CA GLY A 14 1.032 -3.800 0.594 1.00 0.00 C ATOM 176 C GLY A 14 1.647 -2.497 1.107 1.00 0.00 C ATOM 177 O GLY A 14 0.986 -1.482 1.214 1.00 0.00 O ATOM 0 H GLY A 14 2.449 -5.329 0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.119 -3.589 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.754 -4.438 1.433 1.00 0.00 H new ATOM 181 N ALA A 15 2.907 -2.527 1.439 1.00 0.00 N ATOM 182 CA ALA A 15 3.615 -1.325 1.969 1.00 0.00 C ATOM 183 C ALA A 15 3.494 -0.168 0.975 1.00 0.00 C ATOM 184 O ALA A 15 3.500 0.989 1.345 1.00 0.00 O ATOM 185 CB ALA A 15 5.086 -1.714 2.119 1.00 0.00 C ATOM 0 H ALA A 15 3.493 -3.358 1.363 1.00 0.00 H new ATOM 0 HA ALA A 15 3.187 -1.007 2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.649 -0.865 2.505 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.172 -2.552 2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.487 -2.003 1.148 1.00 0.00 H new ATOM 191 N ALA A 16 3.420 -0.478 -0.291 1.00 0.00 N ATOM 192 CA ALA A 16 3.345 0.572 -1.349 1.00 0.00 C ATOM 193 C ALA A 16 2.080 1.421 -1.203 1.00 0.00 C ATOM 194 O ALA A 16 2.143 2.635 -1.209 1.00 0.00 O ATOM 195 CB ALA A 16 3.367 -0.140 -2.703 1.00 0.00 C ATOM 0 H ALA A 16 3.408 -1.435 -0.644 1.00 0.00 H new ATOM 0 HA ALA A 16 4.191 1.254 -1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.313 0.598 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.290 -0.712 -2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.513 -0.814 -2.774 1.00 0.00 H new ATOM 201 N GLY A 17 0.933 0.810 -1.091 1.00 0.00 N ATOM 202 CA GLY A 17 -0.323 1.604 -0.970 1.00 0.00 C ATOM 203 C GLY A 17 -0.370 2.379 0.346 1.00 0.00 C ATOM 204 O GLY A 17 -0.850 3.492 0.428 1.00 0.00 O ATOM 0 H GLY A 17 0.811 -0.203 -1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.397 2.299 -1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.183 0.938 -1.032 1.00 0.00 H new ATOM 208 N SER A 18 0.089 1.741 1.387 1.00 0.00 N ATOM 209 CA SER A 18 0.056 2.334 2.756 1.00 0.00 C ATOM 210 C SER A 18 1.051 3.485 2.918 1.00 0.00 C ATOM 211 O SER A 18 0.901 4.353 3.755 1.00 0.00 O ATOM 212 CB SER A 18 0.472 1.231 3.726 1.00 0.00 C ATOM 213 OG SER A 18 0.603 1.778 5.031 1.00 0.00 O ATOM 0 H SER A 18 0.497 0.807 1.345 1.00 0.00 H new ATOM 0 HA SER A 18 -0.945 2.723 2.943 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.270 0.433 3.727 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.416 0.788 3.408 1.00 0.00 H new ATOM 0 HG SER A 18 0.869 1.072 5.657 1.00 0.00 H new ATOM 219 N THR A 19 2.072 3.480 2.103 1.00 0.00 N ATOM 220 CA THR A 19 3.123 4.543 2.147 1.00 0.00 C ATOM 221 C THR A 19 2.708 5.702 1.237 1.00 0.00 C ATOM 222 O THR A 19 2.915 6.859 1.546 1.00 0.00 O ATOM 223 CB THR A 19 4.433 3.926 1.655 1.00 0.00 C ATOM 224 OG1 THR A 19 4.735 2.777 2.435 1.00 0.00 O ATOM 225 CG2 THR A 19 5.563 4.948 1.789 1.00 0.00 C ATOM 0 H THR A 19 2.226 2.766 1.391 1.00 0.00 H new ATOM 0 HA THR A 19 3.249 4.926 3.160 1.00 0.00 H new ATOM 0 HB THR A 19 4.330 3.639 0.609 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.567 1.969 1.906 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.496 4.507 1.438 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.330 5.829 1.190 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.669 5.238 2.834 1.00 0.00 H new ATOM 233 N MET A 20 2.138 5.388 0.103 1.00 0.00 N ATOM 234 CA MET A 20 1.710 6.439 -0.868 1.00 0.00 C ATOM 235 C MET A 20 0.402 7.081 -0.406 1.00 0.00 C ATOM 236 O MET A 20 -0.076 8.034 -0.993 1.00 0.00 O ATOM 237 CB MET A 20 1.518 5.768 -2.229 1.00 0.00 C ATOM 238 CG MET A 20 2.864 5.244 -2.737 1.00 0.00 C ATOM 239 SD MET A 20 2.605 4.287 -4.255 1.00 0.00 S ATOM 240 CE MET A 20 2.661 5.668 -5.427 1.00 0.00 C ATOM 0 H MET A 20 1.948 4.432 -0.196 1.00 0.00 H new ATOM 0 HA MET A 20 2.464 7.223 -0.936 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.805 4.948 -2.144 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.101 6.480 -2.941 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.541 6.076 -2.930 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.334 4.620 -1.977 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.520 5.291 -6.440 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.869 6.378 -5.190 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.628 6.166 -5.357 1.00 0.00 H new