USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -130:sc= -0.933 (180deg=-3.02!) USER MOD Single : A 14 THR OG1 : rot -95:sc= 0.488 USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.214) USER MOD Single : A 22 THR OG1 : rot -71:sc= -2.74 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.798 -2.595 14.297 1.00 0.00 N ATOM 79 CA CYS A 7 -3.707 -1.462 14.258 1.00 0.00 C ATOM 80 C CYS A 7 -4.916 -1.786 15.139 1.00 0.00 C ATOM 81 O CYS A 7 -4.994 -2.867 15.721 1.00 0.00 O ATOM 82 CB CYS A 7 -4.121 -1.117 12.825 1.00 0.00 C ATOM 83 SG CYS A 7 -2.781 -0.434 11.784 1.00 0.00 S ATOM 0 HA CYS A 7 -3.204 -0.575 14.644 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.511 -2.016 12.348 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.938 -0.396 12.861 1.00 0.00 H new ATOM 88 N LEU A 8 -5.830 -0.829 15.209 1.00 0.00 N ATOM 89 CA LEU A 8 -7.031 -1.000 16.009 1.00 0.00 C ATOM 90 C LEU A 8 -8.092 -1.727 15.180 1.00 0.00 C ATOM 91 O LEU A 8 -8.603 -2.767 15.594 1.00 0.00 O ATOM 92 CB LEU A 8 -7.501 0.348 16.564 1.00 0.00 C ATOM 93 CG LEU A 8 -8.849 0.342 17.286 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.818 -0.595 18.496 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.271 1.761 17.671 1.00 0.00 C ATOM 0 H LEU A 8 -5.763 0.067 14.725 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.824 -1.623 16.879 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.743 0.718 17.254 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.556 1.059 15.739 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.603 -0.043 16.599 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.789 -0.581 18.992 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.594 -1.609 18.165 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.049 -0.263 19.194 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.233 1.728 18.183 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.522 2.196 18.333 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.359 2.371 16.772 1.00 0.00 H new ATOM 107 N ALA A 9 -8.392 -1.150 14.025 1.00 0.00 N ATOM 108 CA ALA A 9 -9.383 -1.731 13.134 1.00 0.00 C ATOM 109 C ALA A 9 -9.847 -0.670 12.135 1.00 0.00 C ATOM 110 O ALA A 9 -10.700 0.157 12.453 1.00 0.00 O ATOM 111 CB ALA A 9 -10.540 -2.300 13.959 1.00 0.00 C ATOM 0 H ALA A 9 -7.967 -0.287 13.686 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.952 -2.555 12.565 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.283 -2.736 13.291 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.163 -3.069 14.633 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.999 -1.501 14.541 1.00 0.00 H new ATOM 117 N GLY A 10 -9.266 -0.729 10.945 1.00 0.00 N ATOM 118 CA GLY A 10 -9.608 0.216 9.897 1.00 0.00 C ATOM 119 C GLY A 10 -8.384 1.027 9.467 1.00 0.00 C ATOM 120 O GLY A 10 -8.191 1.284 8.280 1.00 0.00 O ATOM 0 H GLY A 10 -8.560 -1.418 10.684 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.014 -0.319 9.038 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.389 0.889 10.251 1.00 0.00 H new ATOM 124 N TYR A 11 -7.589 1.407 10.457 1.00 0.00 N ATOM 125 CA TYR A 11 -6.389 2.183 10.196 1.00 0.00 C ATOM 126 C TYR A 11 -5.484 1.473 9.188 1.00 0.00 C ATOM 127 O TYR A 11 -5.559 0.254 9.032 1.00 0.00 O ATOM 128 CB TYR A 11 -5.656 2.289 11.535 1.00 0.00 C ATOM 129 CG TYR A 11 -6.367 3.166 12.567 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.321 2.618 13.400 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.056 4.508 12.664 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.991 3.444 14.370 1.00 0.00 C ATOM 133 CE2 TYR A 11 -6.725 5.334 13.634 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.660 4.761 14.440 1.00 0.00 C ATOM 135 OH TYR A 11 -8.292 5.542 15.357 1.00 0.00 O ATOM 0 H TYR A 11 -7.753 1.192 11.441 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.646 3.158 9.781 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.530 1.288 11.949 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.657 2.689 11.360 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.565 1.569 13.324 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.310 4.938 12.012 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.740 3.027 15.027 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.490 6.385 13.720 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.954 6.460 15.294 1.00 0.00 H new ATOM 145 N MET A 12 -4.650 2.263 8.529 1.00 0.00 N ATOM 146 CA MET A 12 -3.732 1.725 7.540 1.00 0.00 C ATOM 147 C MET A 12 -2.289 1.774 8.046 1.00 0.00 C ATOM 148 O MET A 12 -1.983 2.505 8.987 1.00 0.00 O ATOM 149 CB MET A 12 -3.846 2.531 6.245 1.00 0.00 C ATOM 150 CG MET A 12 -3.724 4.031 6.520 1.00 0.00 C ATOM 151 SD MET A 12 -2.928 4.842 5.143 1.00 0.00 S ATOM 152 CE MET A 12 -3.129 6.547 5.630 1.00 0.00 C ATOM 0 H MET A 12 -4.591 3.273 8.661 1.00 0.00 H new ATOM 0 HA MET A 12 -3.997 0.684 7.355 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.066 2.221 5.550 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.802 2.322 5.766 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.712 4.461 6.684 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.150 4.196 7.431 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.546 7.116 4.799 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.804 6.604 6.484 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.160 6.964 5.905 1.00 0.00 H new ATOM 162 N ARG A 13 -1.442 0.987 7.401 1.00 0.00 N ATOM 163 CA ARG A 13 -0.039 0.931 7.776 1.00 0.00 C ATOM 164 C ARG A 13 0.814 1.683 6.752 1.00 0.00 C ATOM 165 O ARG A 13 1.016 1.206 5.636 1.00 0.00 O ATOM 166 CB ARG A 13 0.449 -0.516 7.871 1.00 0.00 C ATOM 167 CG ARG A 13 -0.166 -1.223 9.081 1.00 0.00 C ATOM 168 CD ARG A 13 0.921 -1.809 9.984 1.00 0.00 C ATOM 169 NE ARG A 13 0.939 -3.284 9.865 1.00 0.00 N ATOM 170 CZ ARG A 13 1.913 -4.065 10.351 1.00 0.00 C ATOM 171 NH1 ARG A 13 2.954 -3.517 10.992 1.00 0.00 N ATOM 172 NH2 ARG A 13 1.845 -5.394 10.195 1.00 0.00 N ATOM 0 H ARG A 13 -1.700 0.382 6.621 1.00 0.00 H new ATOM 0 HA ARG A 13 0.062 1.401 8.754 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.187 -1.053 6.959 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.536 -0.533 7.949 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.774 -0.518 9.648 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.831 -2.018 8.743 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.893 -1.402 9.707 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.738 -1.522 11.020 1.00 0.00 H new ATOM 0 HE ARG A 13 0.161 -3.734 9.383 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.005 -2.505 11.110 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.696 -4.112 11.362 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.052 -5.810 9.707 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.586 -5.989 10.565 1.00 0.00 H new ATOM 186 N THR A 14 1.292 2.846 7.168 1.00 0.00 N ATOM 187 CA THR A 14 2.118 3.669 6.302 1.00 0.00 C ATOM 188 C THR A 14 3.451 2.974 6.017 1.00 0.00 C ATOM 189 O THR A 14 3.614 1.791 6.313 1.00 0.00 O ATOM 190 CB THR A 14 2.277 5.040 6.962 1.00 0.00 C ATOM 191 OG1 THR A 14 2.508 4.739 8.335 1.00 0.00 O ATOM 192 CG2 THR A 14 0.973 5.840 6.970 1.00 0.00 C ATOM 0 H THR A 14 1.123 3.238 8.094 1.00 0.00 H new ATOM 0 HA THR A 14 1.648 3.813 5.329 1.00 0.00 H new ATOM 0 HB THR A 14 3.048 5.607 6.440 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.662 4.785 8.827 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.141 6.804 7.449 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.637 5.998 5.945 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.211 5.289 7.521 1.00 0.00 H new ATOM 200 N ALA A 15 4.371 3.739 5.447 1.00 0.00 N ATOM 201 CA ALA A 15 5.684 3.211 5.119 1.00 0.00 C ATOM 202 C ALA A 15 6.590 3.312 6.348 1.00 0.00 C ATOM 203 O ALA A 15 7.790 3.050 6.263 1.00 0.00 O ATOM 204 CB ALA A 15 6.251 3.963 3.914 1.00 0.00 C ATOM 0 H ALA A 15 4.233 4.720 5.204 1.00 0.00 H new ATOM 0 HA ALA A 15 5.617 2.159 4.844 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.236 3.566 3.668 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.586 3.836 3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.336 5.023 4.154 1.00 0.00 H new ATOM 210 N ASP A 16 5.983 3.691 7.463 1.00 0.00 N ATOM 211 CA ASP A 16 6.720 3.829 8.708 1.00 0.00 C ATOM 212 C ASP A 16 6.213 2.793 9.713 1.00 0.00 C ATOM 213 O ASP A 16 6.882 2.505 10.704 1.00 0.00 O ATOM 214 CB ASP A 16 6.519 5.218 9.317 1.00 0.00 C ATOM 215 CG ASP A 16 7.305 5.481 10.602 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.513 5.159 10.604 1.00 0.00 O ATOM 217 OD2 ASP A 16 6.681 5.998 11.554 1.00 0.00 O ATOM 0 H ASP A 16 4.988 3.907 7.530 1.00 0.00 H new ATOM 0 HA ASP A 16 7.778 3.681 8.492 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.801 5.967 8.577 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.458 5.358 9.523 1.00 0.00 H new ATOM 222 N GLY A 17 5.033 2.262 9.424 1.00 0.00 N ATOM 223 CA GLY A 17 4.428 1.266 10.291 1.00 0.00 C ATOM 224 C GLY A 17 3.422 1.909 11.247 1.00 0.00 C ATOM 225 O GLY A 17 2.780 1.218 12.035 1.00 0.00 O ATOM 0 H GLY A 17 4.480 2.503 8.601 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.928 0.509 9.687 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.204 0.757 10.863 1.00 0.00 H new ATOM 229 N ARG A 18 3.318 3.226 11.145 1.00 0.00 N ATOM 230 CA ARG A 18 2.402 3.972 11.991 1.00 0.00 C ATOM 231 C ARG A 18 0.965 3.807 11.491 1.00 0.00 C ATOM 232 O ARG A 18 0.618 4.294 10.416 1.00 0.00 O ATOM 233 CB ARG A 18 2.759 5.459 12.014 1.00 0.00 C ATOM 234 CG ARG A 18 4.217 5.667 12.428 1.00 0.00 C ATOM 235 CD ARG A 18 4.331 5.899 13.936 1.00 0.00 C ATOM 236 NE ARG A 18 5.599 6.595 14.247 1.00 0.00 N ATOM 237 CZ ARG A 18 5.930 7.046 15.464 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.088 6.876 16.493 1.00 0.00 N ATOM 239 NH2 ARG A 18 7.102 7.666 15.653 1.00 0.00 N ATOM 0 H ARG A 18 3.853 3.796 10.489 1.00 0.00 H new ATOM 0 HA ARG A 18 2.487 3.575 13.002 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.592 5.892 11.028 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.102 5.984 12.708 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.807 4.795 12.145 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.633 6.521 11.893 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.486 6.492 14.286 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.291 4.946 14.463 1.00 0.00 H new ATOM 0 HE ARG A 18 6.263 6.741 13.487 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.196 6.403 16.349 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.340 7.219 17.420 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.743 7.795 14.870 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.354 8.009 16.580 1.00 0.00 H new ATOM 253 N CYS A 19 0.167 3.118 12.294 1.00 0.00 N ATOM 254 CA CYS A 19 -1.223 2.880 11.946 1.00 0.00 C ATOM 255 C CYS A 19 -1.915 4.235 11.786 1.00 0.00 C ATOM 256 O CYS A 19 -2.196 4.914 12.773 1.00 0.00 O ATOM 257 CB CYS A 19 -1.923 1.999 12.981 1.00 0.00 C ATOM 258 SG CYS A 19 -1.295 0.284 13.081 1.00 0.00 S ATOM 0 H CYS A 19 0.458 2.717 13.186 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.277 2.332 11.005 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.823 2.465 13.961 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.988 1.968 12.750 1.00 0.00 H new ATOM 263 N LYS A 20 -2.171 4.588 10.535 1.00 0.00 N ATOM 264 CA LYS A 20 -2.827 5.849 10.232 1.00 0.00 C ATOM 265 C LYS A 20 -4.302 5.590 9.923 1.00 0.00 C ATOM 266 O LYS A 20 -4.713 4.443 9.755 1.00 0.00 O ATOM 267 CB LYS A 20 -2.084 6.585 9.115 1.00 0.00 C ATOM 268 CG LYS A 20 -1.368 7.824 9.656 1.00 0.00 C ATOM 269 CD LYS A 20 0.078 7.500 10.036 1.00 0.00 C ATOM 270 CE LYS A 20 0.954 8.753 9.978 1.00 0.00 C ATOM 271 NZ LYS A 20 1.950 8.741 11.072 1.00 0.00 N ATOM 0 H LYS A 20 -1.936 4.023 9.719 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.794 6.513 11.096 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.359 5.915 8.653 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.789 6.879 8.337 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.382 8.613 8.905 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.900 8.204 10.528 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.108 7.077 11.040 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.475 6.743 9.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.463 8.804 9.016 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.330 9.644 10.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.384 9.682 11.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.480 8.495 11.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.687 8.037 10.863 1.00 0.00 H new ATOM 285 N PRO A 21 -5.079 6.705 9.854 1.00 0.00 N ATOM 286 CA PRO A 21 -6.501 6.609 9.570 1.00 0.00 C ATOM 287 C PRO A 21 -6.745 6.307 8.089 1.00 0.00 C ATOM 288 O PRO A 21 -6.009 6.784 7.226 1.00 0.00 O ATOM 289 CB PRO A 21 -7.081 7.944 10.007 1.00 0.00 C ATOM 290 CG PRO A 21 -5.905 8.903 10.086 1.00 0.00 C ATOM 291 CD PRO A 21 -4.628 8.079 10.047 1.00 0.00 C ATOM 0 HA PRO A 21 -6.982 5.788 10.102 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.826 8.298 9.295 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.579 7.856 10.973 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.930 9.607 9.255 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.952 9.490 11.003 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.975 8.399 9.235 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.061 8.183 10.972 1.00 0.00 H new ATOM 299 N THR A 22 -7.779 5.517 7.841 1.00 0.00 N ATOM 300 CA THR A 22 -8.129 5.147 6.481 1.00 0.00 C ATOM 301 C THR A 22 -9.519 5.675 6.125 1.00 0.00 C ATOM 302 O THR A 22 -10.068 5.332 5.079 1.00 0.00 O ATOM 303 CB THR A 22 -8.006 3.626 6.359 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.603 3.387 6.390 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.442 3.111 4.985 1.00 0.00 C ATOM 0 H THR A 22 -8.386 5.123 8.560 1.00 0.00 H new ATOM 0 HA THR A 22 -7.450 5.602 5.760 1.00 0.00 H new ATOM 0 HB THR A 22 -8.609 3.151 7.133 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.200 3.698 5.553 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.335 2.027 4.952 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.484 3.378 4.810 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.818 3.561 4.213 1.00 0.00 H new