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 85:sc= 0.0864 USER MOD Single : A 19 THR OG1 : rot -106:sc= 1.26 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.298 -16.049 -3.241 1.00 0.00 N ATOM 54 CA GLY A 6 1.566 -14.747 -3.403 1.00 0.00 C ATOM 55 C GLY A 6 1.643 -13.976 -2.079 1.00 0.00 C ATOM 56 O GLY A 6 1.570 -12.764 -2.034 1.00 0.00 O ATOM 0 HA2 GLY A 6 2.009 -14.161 -4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.526 -14.929 -3.675 1.00 0.00 H new ATOM 60 N ALA A 7 1.789 -14.700 -1.005 1.00 0.00 N ATOM 61 CA ALA A 7 1.877 -14.092 0.353 1.00 0.00 C ATOM 62 C ALA A 7 3.116 -13.201 0.469 1.00 0.00 C ATOM 63 O ALA A 7 3.136 -12.237 1.207 1.00 0.00 O ATOM 64 CB ALA A 7 2.053 -15.238 1.351 1.00 0.00 C ATOM 0 H ALA A 7 1.853 -15.718 -1.012 1.00 0.00 H new ATOM 0 HA ALA A 7 0.983 -13.498 0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.122 -14.834 2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.198 -15.911 1.287 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.965 -15.787 1.117 1.00 0.00 H new ATOM 70 N LEU A 8 4.155 -13.529 -0.252 1.00 0.00 N ATOM 71 CA LEU A 8 5.413 -12.725 -0.193 1.00 0.00 C ATOM 72 C LEU A 8 5.261 -11.427 -0.993 1.00 0.00 C ATOM 73 O LEU A 8 5.580 -10.361 -0.499 1.00 0.00 O ATOM 74 CB LEU A 8 6.573 -13.555 -0.772 1.00 0.00 C ATOM 75 CG LEU A 8 6.544 -14.983 -0.205 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.753 -15.755 -0.745 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.591 -14.952 1.334 1.00 0.00 C ATOM 0 H LEU A 8 4.187 -14.327 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 8 5.621 -12.470 0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.499 -13.587 -1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.524 -13.080 -0.531 1.00 0.00 H new ATOM 0 HG LEU A 8 5.620 -15.474 -0.511 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.743 -16.770 -0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.706 -15.790 -1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.671 -15.255 -0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.570 -15.971 1.719 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.507 -14.460 1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.729 -14.403 1.713 1.00 0.00 H new ATOM 89 N PHE A 9 4.738 -11.484 -2.196 1.00 0.00 N ATOM 90 CA PHE A 9 4.553 -10.192 -2.931 1.00 0.00 C ATOM 91 C PHE A 9 3.532 -9.365 -2.144 1.00 0.00 C ATOM 92 O PHE A 9 3.732 -8.184 -1.941 1.00 0.00 O ATOM 93 CB PHE A 9 4.034 -10.392 -4.358 1.00 0.00 C ATOM 94 CG PHE A 9 5.037 -11.205 -5.152 1.00 0.00 C ATOM 95 CD1 PHE A 9 4.951 -12.604 -5.166 1.00 0.00 C ATOM 96 CD2 PHE A 9 6.053 -10.561 -5.871 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.877 -13.356 -5.897 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.979 -11.314 -6.602 1.00 0.00 C ATOM 99 CZ PHE A 9 6.891 -12.711 -6.616 1.00 0.00 C ATOM 0 H PHE A 9 4.443 -12.330 -2.684 1.00 0.00 H new ATOM 0 HA PHE A 9 5.520 -9.695 -3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.071 -10.902 -4.338 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.873 -9.426 -4.836 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.169 -13.102 -4.612 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.121 -9.483 -5.861 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.810 -14.434 -5.907 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.762 -10.817 -7.156 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.605 -13.291 -7.181 1.00 0.00 H new ATOM 109 N LEU A 10 2.437 -9.932 -1.710 1.00 0.00 N ATOM 110 CA LEU A 10 1.426 -9.115 -0.969 1.00 0.00 C ATOM 111 C LEU A 10 2.085 -8.408 0.220 1.00 0.00 C ATOM 112 O LEU A 10 1.841 -7.245 0.477 1.00 0.00 O ATOM 113 CB LEU A 10 0.297 -10.044 -0.485 1.00 0.00 C ATOM 114 CG LEU A 10 -0.701 -9.300 0.429 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.226 -8.024 -0.260 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.876 -10.237 0.740 1.00 0.00 C ATOM 0 H LEU A 10 2.199 -10.916 -1.834 1.00 0.00 H new ATOM 0 HA LEU A 10 1.013 -8.352 -1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.232 -10.453 -1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.726 -10.888 0.055 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.195 -9.008 1.349 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.927 -7.516 0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.390 -7.360 -0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.732 -8.293 -1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.589 -9.724 1.385 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.368 -10.524 -0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.506 -11.129 1.245 1.00 0.00 H new ATOM 128 N GLY A 11 2.905 -9.101 0.957 1.00 0.00 N ATOM 129 CA GLY A 11 3.566 -8.477 2.139 1.00 0.00 C ATOM 130 C GLY A 11 4.257 -7.161 1.754 1.00 0.00 C ATOM 131 O GLY A 11 4.126 -6.171 2.445 1.00 0.00 O ATOM 0 H GLY A 11 3.148 -10.078 0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.826 -8.289 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.299 -9.168 2.557 1.00 0.00 H new ATOM 135 N PHE A 12 5.001 -7.127 0.674 1.00 0.00 N ATOM 136 CA PHE A 12 5.708 -5.866 0.267 1.00 0.00 C ATOM 137 C PHE A 12 4.844 -4.992 -0.654 1.00 0.00 C ATOM 138 O PHE A 12 4.897 -3.780 -0.587 1.00 0.00 O ATOM 139 CB PHE A 12 7.003 -6.207 -0.477 1.00 0.00 C ATOM 140 CG PHE A 12 7.929 -6.972 0.447 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.660 -6.281 1.422 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.058 -8.365 0.335 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.517 -6.979 2.281 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.916 -9.061 1.194 1.00 0.00 C ATOM 145 CZ PHE A 12 9.645 -8.367 2.167 1.00 0.00 C ATOM 0 H PHE A 12 5.151 -7.922 0.052 1.00 0.00 H new ATOM 0 HA PHE A 12 5.919 -5.312 1.182 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.781 -6.803 -1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.488 -5.294 -0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.562 -5.209 1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.495 -8.900 -0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.080 -6.445 3.032 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.016 -10.133 1.106 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.307 -8.904 2.830 1.00 0.00 H new ATOM 155 N LEU A 13 4.049 -5.580 -1.510 1.00 0.00 N ATOM 156 CA LEU A 13 3.195 -4.754 -2.417 1.00 0.00 C ATOM 157 C LEU A 13 2.183 -3.972 -1.559 1.00 0.00 C ATOM 158 O LEU A 13 1.653 -2.957 -1.963 1.00 0.00 O ATOM 159 CB LEU A 13 2.473 -5.693 -3.426 1.00 0.00 C ATOM 160 CG LEU A 13 2.253 -5.023 -4.811 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.512 -3.687 -4.656 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.598 -4.803 -5.553 1.00 0.00 C ATOM 0 H LEU A 13 3.954 -6.589 -1.621 1.00 0.00 H new ATOM 0 HA LEU A 13 3.798 -4.043 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.060 -6.602 -3.555 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.509 -5.992 -3.014 1.00 0.00 H new ATOM 0 HG LEU A 13 1.641 -5.699 -5.409 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.368 -3.235 -5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.542 -3.861 -4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.099 -3.016 -4.030 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.409 -4.333 -6.518 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.242 -4.158 -4.955 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.090 -5.764 -5.708 1.00 0.00 H new ATOM 174 N GLY A 14 1.918 -4.442 -0.369 1.00 0.00 N ATOM 175 CA GLY A 14 0.948 -3.739 0.520 1.00 0.00 C ATOM 176 C GLY A 14 1.570 -2.450 1.062 1.00 0.00 C ATOM 177 O GLY A 14 0.916 -1.432 1.175 1.00 0.00 O ATOM 0 H GLY A 14 2.333 -5.285 0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.037 -3.508 -0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.663 -4.390 1.347 1.00 0.00 H new ATOM 181 N ALA A 15 2.827 -2.492 1.411 1.00 0.00 N ATOM 182 CA ALA A 15 3.533 -1.301 1.968 1.00 0.00 C ATOM 183 C ALA A 15 3.437 -0.128 0.991 1.00 0.00 C ATOM 184 O ALA A 15 3.426 1.023 1.378 1.00 0.00 O ATOM 185 CB ALA A 15 5.000 -1.698 2.143 1.00 0.00 C ATOM 0 H ALA A 15 3.410 -3.325 1.331 1.00 0.00 H new ATOM 0 HA ALA A 15 3.087 -0.995 2.914 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.559 -0.855 2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.069 -2.543 2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.419 -1.979 1.177 1.00 0.00 H new ATOM 191 N ALA A 16 3.406 -0.417 -0.282 1.00 0.00 N ATOM 192 CA ALA A 16 3.358 0.650 -1.324 1.00 0.00 C ATOM 193 C ALA A 16 2.095 1.500 -1.185 1.00 0.00 C ATOM 194 O ALA A 16 2.158 2.715 -1.188 1.00 0.00 O ATOM 195 CB ALA A 16 3.405 -0.043 -2.687 1.00 0.00 C ATOM 0 H ALA A 16 3.412 -1.368 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 16 4.204 1.328 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.372 0.707 -3.478 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.327 -0.618 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.550 -0.712 -2.785 1.00 0.00 H new ATOM 201 N GLY A 17 0.949 0.888 -1.079 1.00 0.00 N ATOM 202 CA GLY A 17 -0.306 1.681 -0.962 1.00 0.00 C ATOM 203 C GLY A 17 -0.361 2.452 0.358 1.00 0.00 C ATOM 204 O GLY A 17 -0.848 3.562 0.443 1.00 0.00 O ATOM 0 H GLY A 17 0.827 -0.125 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.375 2.380 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.166 1.015 -1.032 1.00 0.00 H new ATOM 208 N SER A 18 0.099 1.812 1.398 1.00 0.00 N ATOM 209 CA SER A 18 0.061 2.397 2.771 1.00 0.00 C ATOM 210 C SER A 18 1.052 3.550 2.953 1.00 0.00 C ATOM 211 O SER A 18 0.886 4.410 3.795 1.00 0.00 O ATOM 212 CB SER A 18 0.471 1.285 3.734 1.00 0.00 C ATOM 213 OG SER A 18 -0.425 0.190 3.595 1.00 0.00 O ATOM 0 H SER A 18 0.512 0.880 1.352 1.00 0.00 H new ATOM 0 HA SER A 18 -0.940 2.788 2.952 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.491 0.964 3.524 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.457 1.653 4.760 1.00 0.00 H new ATOM 0 HG SER A 18 -0.128 -0.384 2.858 1.00 0.00 H new ATOM 219 N THR A 19 2.085 3.560 2.151 1.00 0.00 N ATOM 220 CA THR A 19 3.129 4.632 2.224 1.00 0.00 C ATOM 221 C THR A 19 2.720 5.795 1.315 1.00 0.00 C ATOM 222 O THR A 19 2.916 6.951 1.635 1.00 0.00 O ATOM 223 CB THR A 19 4.460 4.024 1.751 1.00 0.00 C ATOM 224 OG1 THR A 19 4.240 3.290 0.556 1.00 0.00 O ATOM 225 CG2 THR A 19 5.024 3.088 2.828 1.00 0.00 C ATOM 0 H THR A 19 2.254 2.856 1.433 1.00 0.00 H new ATOM 0 HA THR A 19 3.234 5.009 3.241 1.00 0.00 H new ATOM 0 HB THR A 19 5.175 4.826 1.567 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.268 2.330 0.752 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.966 2.663 2.483 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.194 3.650 3.746 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.313 2.285 3.021 1.00 0.00 H new ATOM 233 N MET A 20 2.167 5.489 0.173 1.00 0.00 N ATOM 234 CA MET A 20 1.747 6.544 -0.796 1.00 0.00 C ATOM 235 C MET A 20 0.440 7.189 -0.333 1.00 0.00 C ATOM 236 O MET A 20 0.044 8.231 -0.815 1.00 0.00 O ATOM 237 CB MET A 20 1.561 5.878 -2.162 1.00 0.00 C ATOM 238 CG MET A 20 1.308 6.945 -3.232 1.00 0.00 C ATOM 239 SD MET A 20 1.315 6.171 -4.868 1.00 0.00 S ATOM 240 CE MET A 20 0.987 7.670 -5.828 1.00 0.00 C ATOM 0 H MET A 20 1.985 4.534 -0.136 1.00 0.00 H new ATOM 0 HA MET A 20 2.503 7.327 -0.861 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.448 5.298 -2.417 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.724 5.181 -2.126 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.351 7.435 -3.054 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.076 7.717 -3.180 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.948 7.422 -6.889 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.033 8.097 -5.520 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.782 8.395 -5.654 1.00 0.00 H new