USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 164:sc= -0.0362 (180deg=-0.302) USER MOD ----------------------------------------------------------------- ATOM 56 N GLY A 5 0.807 -11.560 0.540 1.00 0.00 N ATOM 57 CA GLY A 5 1.165 -10.353 1.265 1.00 0.00 C ATOM 58 C GLY A 5 2.595 -9.919 0.935 1.00 0.00 C ATOM 59 O GLY A 5 2.925 -8.737 1.022 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.470 -9.552 1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.072 -10.527 2.337 1.00 0.00 H new ATOM 63 N GLU A 6 3.405 -10.900 0.562 1.00 0.00 N ATOM 64 CA GLU A 6 4.792 -10.634 0.219 1.00 0.00 C ATOM 65 C GLU A 6 4.871 -9.596 -0.903 1.00 0.00 C ATOM 66 O GLU A 6 5.921 -8.994 -1.122 1.00 0.00 O ATOM 67 CB GLU A 6 5.516 -11.923 -0.174 1.00 0.00 C ATOM 68 CG GLU A 6 6.369 -12.447 0.983 1.00 0.00 C ATOM 69 CD GLU A 6 5.678 -13.615 1.688 1.00 0.00 C ATOM 70 OE1 GLU A 6 4.453 -13.591 1.872 1.00 0.00 O ATOM 71 OE2 GLU A 6 6.461 -14.574 2.051 1.00 0.00 O ATOM 0 H GLU A 6 3.127 -11.879 0.490 1.00 0.00 H new ATOM 0 HA GLU A 6 5.293 -10.229 1.098 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.787 -12.679 -0.465 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.148 -11.739 -1.043 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.341 -12.768 0.607 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.553 -11.644 1.697 1.00 0.00 H new ATOM 77 N MET A 7 3.748 -9.419 -1.583 1.00 0.00 N ATOM 78 CA MET A 7 3.678 -8.465 -2.676 1.00 0.00 C ATOM 79 C MET A 7 2.964 -7.184 -2.242 1.00 0.00 C ATOM 80 O MET A 7 3.587 -6.130 -2.124 1.00 0.00 O ATOM 81 CB MET A 7 2.930 -9.092 -3.855 1.00 0.00 C ATOM 82 CG MET A 7 3.859 -9.981 -4.683 1.00 0.00 C ATOM 83 SD MET A 7 2.908 -10.938 -5.851 1.00 0.00 S ATOM 84 CE MET A 7 3.685 -10.431 -7.375 1.00 0.00 C ATOM 0 H MET A 7 2.879 -9.920 -1.398 1.00 0.00 H new ATOM 0 HA MET A 7 4.695 -8.209 -2.974 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.091 -9.681 -3.486 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.515 -8.306 -4.486 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.588 -9.367 -5.212 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.420 -10.646 -4.026 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.208 -10.939 -8.213 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.579 -9.353 -7.496 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.743 -10.691 -7.348 1.00 0.00 H new ATOM 92 N ALA A 8 1.665 -7.317 -2.015 1.00 0.00 N ATOM 93 CA ALA A 8 0.859 -6.183 -1.595 1.00 0.00 C ATOM 94 C ALA A 8 1.425 -5.615 -0.292 1.00 0.00 C ATOM 95 O ALA A 8 1.117 -4.483 0.081 1.00 0.00 O ATOM 96 CB ALA A 8 -0.602 -6.618 -1.456 1.00 0.00 C ATOM 0 H ALA A 8 1.151 -8.192 -2.114 1.00 0.00 H new ATOM 0 HA ALA A 8 0.893 -5.390 -2.342 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.206 -5.767 -1.141 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.965 -6.986 -2.416 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.676 -7.411 -0.712 1.00 0.00 H new ATOM 102 N GLY A 9 2.241 -6.425 0.365 1.00 0.00 N ATOM 103 CA GLY A 9 2.853 -6.018 1.617 1.00 0.00 C ATOM 104 C GLY A 9 3.780 -4.819 1.410 1.00 0.00 C ATOM 105 O GLY A 9 3.959 -4.004 2.314 1.00 0.00 O ATOM 0 H GLY A 9 2.493 -7.363 0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.077 -5.762 2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.417 -6.850 2.037 1.00 0.00 H new ATOM 109 N ALA A 10 4.347 -4.749 0.214 1.00 0.00 N ATOM 110 CA ALA A 10 5.252 -3.664 -0.124 1.00 0.00 C ATOM 111 C ALA A 10 4.452 -2.508 -0.728 1.00 0.00 C ATOM 112 O ALA A 10 4.927 -1.374 -0.770 1.00 0.00 O ATOM 113 CB ALA A 10 6.338 -4.179 -1.069 1.00 0.00 C ATOM 0 H ALA A 10 4.197 -5.427 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 10 5.751 -3.288 0.769 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.016 -3.364 -1.322 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.896 -4.978 -0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.877 -4.563 -1.979 1.00 0.00 H new ATOM 119 N PHE A 11 3.251 -2.836 -1.183 1.00 0.00 N ATOM 120 CA PHE A 11 2.381 -1.839 -1.785 1.00 0.00 C ATOM 121 C PHE A 11 1.802 -0.903 -0.721 1.00 0.00 C ATOM 122 O PHE A 11 1.790 0.313 -0.901 1.00 0.00 O ATOM 123 CB PHE A 11 1.235 -2.595 -2.459 1.00 0.00 C ATOM 124 CG PHE A 11 -0.046 -1.773 -2.616 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.038 -0.637 -3.364 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.193 -2.178 -2.007 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.226 0.125 -3.510 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.381 -1.414 -2.153 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.373 -0.278 -2.901 1.00 0.00 C ATOM 0 H PHE A 11 2.860 -3.777 -1.147 1.00 0.00 H new ATOM 0 HA PHE A 11 2.944 -1.234 -2.496 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.563 -2.929 -3.443 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.012 -3.489 -1.877 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.873 -0.315 -3.847 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.200 -3.080 -1.413 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.219 1.026 -4.105 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.292 -1.735 -1.670 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.277 0.303 -3.011 1.00 0.00 H new ATOM 138 N VAL A 12 1.339 -1.507 0.363 1.00 0.00 N ATOM 139 CA VAL A 12 0.760 -0.742 1.456 1.00 0.00 C ATOM 140 C VAL A 12 1.587 0.525 1.679 1.00 0.00 C ATOM 141 O VAL A 12 1.032 1.607 1.869 1.00 0.00 O ATOM 142 CB VAL A 12 0.657 -1.616 2.707 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.691 -2.340 2.760 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.817 -2.610 2.781 1.00 0.00 C ATOM 0 H VAL A 12 1.353 -2.516 0.509 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.254 -0.429 1.209 1.00 0.00 H new ATOM 0 HB VAL A 12 0.722 -0.963 3.577 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.739 -2.955 3.659 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.497 -1.607 2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.798 -2.975 1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.718 -3.218 3.680 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.800 -3.255 1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.761 -2.066 2.813 1.00 0.00 H new ATOM 154 N ALA A 13 2.900 0.351 1.647 1.00 0.00 N ATOM 155 CA ALA A 13 3.808 1.468 1.843 1.00 0.00 C ATOM 156 C ALA A 13 3.796 2.355 0.596 1.00 0.00 C ATOM 157 O ALA A 13 3.512 3.548 0.681 1.00 0.00 O ATOM 158 CB ALA A 13 5.206 0.939 2.168 1.00 0.00 C ATOM 0 H ALA A 13 3.357 -0.547 1.488 1.00 0.00 H new ATOM 0 HA ALA A 13 3.487 2.080 2.686 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.887 1.777 2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.166 0.340 3.078 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.563 0.322 1.343 1.00 0.00 H new ATOM 164 N VAL A 14 4.107 1.736 -0.534 1.00 0.00 N ATOM 165 CA VAL A 14 4.136 2.454 -1.797 1.00 0.00 C ATOM 166 C VAL A 14 2.885 3.327 -1.910 1.00 0.00 C ATOM 167 O VAL A 14 2.890 4.335 -2.616 1.00 0.00 O ATOM 168 CB VAL A 14 4.284 1.467 -2.957 1.00 0.00 C ATOM 169 CG1 VAL A 14 4.067 2.165 -4.300 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.645 0.769 -2.913 1.00 0.00 C ATOM 0 H VAL A 14 4.341 0.745 -0.601 1.00 0.00 H new ATOM 0 HA VAL A 14 5.000 3.117 -1.840 1.00 0.00 H new ATOM 0 HB VAL A 14 3.514 0.703 -2.849 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.178 1.442 -5.108 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.065 2.592 -4.330 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.804 2.959 -4.421 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.724 0.073 -3.748 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.438 1.513 -2.984 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.744 0.223 -1.975 1.00 0.00 H new ATOM 180 N PHE A 15 1.845 2.910 -1.205 1.00 0.00 N ATOM 181 CA PHE A 15 0.590 3.642 -1.218 1.00 0.00 C ATOM 182 C PHE A 15 0.613 4.787 -0.202 1.00 0.00 C ATOM 183 O PHE A 15 0.284 5.925 -0.537 1.00 0.00 O ATOM 184 CB PHE A 15 -0.510 2.652 -0.828 1.00 0.00 C ATOM 185 CG PHE A 15 -1.905 3.274 -0.738 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.464 3.849 -1.836 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.585 3.252 0.439 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.758 4.427 -1.753 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.879 3.829 0.522 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.439 4.405 -0.575 1.00 0.00 C ATOM 0 H PHE A 15 1.845 2.074 -0.621 1.00 0.00 H new ATOM 0 HA PHE A 15 0.420 4.071 -2.205 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.531 1.842 -1.557 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.259 2.207 0.135 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.924 3.866 -2.771 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.140 2.795 1.311 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.202 4.884 -2.625 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.419 3.811 1.457 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.423 4.845 -0.512 1.00 0.00 H new ATOM 199 N LEU A 16 1.003 4.447 1.017 1.00 0.00 N ATOM 200 CA LEU A 16 1.072 5.432 2.083 1.00 0.00 C ATOM 201 C LEU A 16 2.150 6.464 1.748 1.00 0.00 C ATOM 202 O LEU A 16 1.960 7.659 1.969 1.00 0.00 O ATOM 203 CB LEU A 16 1.277 4.745 3.434 1.00 0.00 C ATOM 204 CG LEU A 16 1.990 5.572 4.506 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.041 6.597 5.130 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.631 4.668 5.561 1.00 0.00 C ATOM 0 H LEU A 16 1.275 3.503 1.291 1.00 0.00 H new ATOM 0 HA LEU A 16 0.128 5.971 2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.302 4.449 3.821 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.846 3.830 3.271 1.00 0.00 H new ATOM 0 HG LEU A 16 2.795 6.129 4.027 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.573 7.171 5.888 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.674 7.271 4.356 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.199 6.080 5.591 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.131 5.281 6.311 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.860 4.065 6.041 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.360 4.012 5.084 1.00 0.00 H new ATOM 217 N LEU A 17 3.258 5.964 1.219 1.00 0.00 N ATOM 218 CA LEU A 17 4.367 6.829 0.852 1.00 0.00 C ATOM 219 C LEU A 17 3.989 7.636 -0.392 1.00 0.00 C ATOM 220 O LEU A 17 4.551 8.701 -0.640 1.00 0.00 O ATOM 221 CB LEU A 17 5.650 6.013 0.687 1.00 0.00 C ATOM 222 CG LEU A 17 6.302 6.058 -0.696 1.00 0.00 C ATOM 223 CD1 LEU A 17 7.095 7.353 -0.887 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.163 4.817 -0.938 1.00 0.00 C ATOM 0 H LEU A 17 3.411 4.972 1.036 1.00 0.00 H new ATOM 0 HA LEU A 17 4.571 7.545 1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.376 6.363 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.429 4.973 0.929 1.00 0.00 H new ATOM 0 HG LEU A 17 5.511 6.051 -1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.548 7.359 -1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.425 8.207 -0.789 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.877 7.416 -0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.615 4.875 -1.928 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.948 4.766 -0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.541 3.924 -0.875 1.00 0.00 H new ATOM 235 N ALA A 18 3.036 7.098 -1.140 1.00 0.00 N ATOM 236 CA ALA A 18 2.576 7.755 -2.351 1.00 0.00 C ATOM 237 C ALA A 18 1.501 8.783 -1.992 1.00 0.00 C ATOM 238 O ALA A 18 1.194 9.670 -2.787 1.00 0.00 O ATOM 239 CB ALA A 18 2.069 6.704 -3.342 1.00 0.00 C ATOM 0 H ALA A 18 2.570 6.215 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 18 3.396 8.289 -2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.724 7.197 -4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.878 6.016 -3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.244 6.150 -2.894 1.00 0.00 H new ATOM 245 N MET A 19 0.958 8.629 -0.793 1.00 0.00 N ATOM 246 CA MET A 19 -0.077 9.532 -0.319 1.00 0.00 C ATOM 247 C MET A 19 0.508 10.905 0.021 1.00 0.00 C ATOM 248 O MET A 19 -0.154 11.927 -0.153 1.00 0.00 O ATOM 249 CB MET A 19 -0.742 8.939 0.924 1.00 0.00 C ATOM 250 CG MET A 19 -1.608 7.731 0.558 1.00 0.00 C ATOM 251 SD MET A 19 -3.336 8.173 0.637 1.00 0.00 S ATOM 252 CE MET A 19 -3.740 8.152 -1.101 1.00 0.00 C ATOM 0 H MET A 19 1.215 7.893 -0.136 1.00 0.00 H new ATOM 0 HA MET A 19 -0.815 9.657 -1.112 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.022 8.640 1.642 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.356 9.698 1.410 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.358 7.384 -0.445 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.403 6.906 1.241 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.823 8.124 -1.223 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.344 9.049 -1.577 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.300 7.270 -1.566 1.00 0.00 H new