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 70:sc= 1.01 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.399 -16.015 -3.236 1.00 0.00 N ATOM 54 CA GLY A 6 1.504 -14.822 -3.351 1.00 0.00 C ATOM 55 C GLY A 6 1.588 -14.028 -2.039 1.00 0.00 C ATOM 56 O GLY A 6 1.518 -12.816 -2.019 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.808 -14.199 -4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.477 -15.135 -3.541 1.00 0.00 H new ATOM 60 N ALA A 7 1.737 -14.721 -0.944 1.00 0.00 N ATOM 61 CA ALA A 7 1.826 -14.066 0.397 1.00 0.00 C ATOM 62 C ALA A 7 3.054 -13.150 0.471 1.00 0.00 C ATOM 63 O ALA A 7 3.068 -12.161 1.179 1.00 0.00 O ATOM 64 CB ALA A 7 2.016 -15.176 1.440 1.00 0.00 C ATOM 0 H ALA A 7 1.803 -15.739 -0.920 1.00 0.00 H new ATOM 0 HA ALA A 7 0.925 -13.478 0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.085 -14.734 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.166 -15.858 1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.932 -15.726 1.223 1.00 0.00 H new ATOM 70 N LEU A 8 4.089 -13.490 -0.249 1.00 0.00 N ATOM 71 CA LEU A 8 5.337 -12.674 -0.234 1.00 0.00 C ATOM 72 C LEU A 8 5.150 -11.407 -1.077 1.00 0.00 C ATOM 73 O LEU A 8 5.464 -10.319 -0.631 1.00 0.00 O ATOM 74 CB LEU A 8 6.489 -13.527 -0.802 1.00 0.00 C ATOM 75 CG LEU A 8 7.778 -12.693 -0.993 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.142 -11.944 0.303 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.924 -13.639 -1.381 1.00 0.00 C ATOM 0 H LEU A 8 4.123 -14.310 -0.855 1.00 0.00 H new ATOM 0 HA LEU A 8 5.570 -12.372 0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.691 -14.360 -0.129 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.188 -13.955 -1.758 1.00 0.00 H new ATOM 0 HG LEU A 8 7.613 -11.955 -1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.052 -11.364 0.145 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.327 -11.274 0.577 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.305 -12.663 1.105 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.840 -13.064 -1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.073 -14.374 -0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.674 -14.151 -2.310 1.00 0.00 H new ATOM 89 N PHE A 9 4.603 -11.518 -2.266 1.00 0.00 N ATOM 90 CA PHE A 9 4.383 -10.263 -3.050 1.00 0.00 C ATOM 91 C PHE A 9 3.361 -9.417 -2.273 1.00 0.00 C ATOM 92 O PHE A 9 3.571 -8.237 -2.082 1.00 0.00 O ATOM 93 CB PHE A 9 3.851 -10.543 -4.474 1.00 0.00 C ATOM 94 CG PHE A 9 4.084 -9.347 -5.384 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.393 -8.987 -5.725 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.002 -8.609 -5.894 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.626 -7.895 -6.570 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.237 -7.519 -6.742 1.00 0.00 C ATOM 99 CZ PHE A 9 4.548 -7.162 -7.080 1.00 0.00 C ATOM 0 H PHE A 9 4.310 -12.387 -2.712 1.00 0.00 H new ATOM 0 HA PHE A 9 5.334 -9.744 -3.169 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.348 -11.421 -4.886 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.786 -10.770 -4.431 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.226 -9.553 -5.335 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.990 -8.882 -5.632 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.637 -7.618 -6.828 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.406 -6.953 -7.136 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.727 -6.321 -7.734 1.00 0.00 H new ATOM 109 N LEU A 10 2.261 -9.972 -1.832 1.00 0.00 N ATOM 110 CA LEU A 10 1.259 -9.134 -1.099 1.00 0.00 C ATOM 111 C LEU A 10 1.922 -8.484 0.126 1.00 0.00 C ATOM 112 O LEU A 10 1.705 -7.324 0.419 1.00 0.00 O ATOM 113 CB LEU A 10 0.062 -10.032 -0.668 1.00 0.00 C ATOM 114 CG LEU A 10 -1.068 -9.999 -1.718 1.00 0.00 C ATOM 115 CD1 LEU A 10 -0.588 -10.613 -3.039 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.263 -10.801 -1.197 1.00 0.00 C ATOM 0 H LEU A 10 2.013 -10.955 -1.944 1.00 0.00 H new ATOM 0 HA LEU A 10 0.890 -8.341 -1.749 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.405 -11.058 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.322 -9.693 0.294 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.358 -8.963 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.396 -10.582 -3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.263 -10.046 -3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.289 -11.648 -2.872 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.065 -10.781 -1.935 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.959 -11.833 -1.019 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.618 -10.361 -0.265 1.00 0.00 H new ATOM 128 N GLY A 11 2.710 -9.227 0.850 1.00 0.00 N ATOM 129 CA GLY A 11 3.366 -8.661 2.064 1.00 0.00 C ATOM 130 C GLY A 11 4.124 -7.373 1.723 1.00 0.00 C ATOM 131 O GLY A 11 4.035 -6.399 2.444 1.00 0.00 O ATOM 0 H GLY A 11 2.930 -10.204 0.654 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.615 -8.455 2.826 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.055 -9.393 2.485 1.00 0.00 H new ATOM 135 N PHE A 12 4.886 -7.341 0.657 1.00 0.00 N ATOM 136 CA PHE A 12 5.659 -6.101 0.309 1.00 0.00 C ATOM 137 C PHE A 12 4.846 -5.134 -0.565 1.00 0.00 C ATOM 138 O PHE A 12 4.974 -3.932 -0.439 1.00 0.00 O ATOM 139 CB PHE A 12 6.932 -6.476 -0.459 1.00 0.00 C ATOM 140 CG PHE A 12 7.785 -5.238 -0.674 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.742 -4.872 0.282 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.613 -4.458 -1.826 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.527 -3.729 0.085 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.400 -3.316 -2.021 1.00 0.00 C ATOM 145 CZ PHE A 12 9.356 -2.951 -1.066 1.00 0.00 C ATOM 0 H PHE A 12 5.008 -8.120 0.010 1.00 0.00 H new ATOM 0 HA PHE A 12 5.899 -5.606 1.250 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.496 -7.226 0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.671 -6.921 -1.419 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.874 -5.471 1.171 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.874 -4.737 -2.563 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.265 -3.448 0.822 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.269 -2.716 -2.910 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.961 -2.070 -1.217 1.00 0.00 H new ATOM 155 N LEU A 13 4.019 -5.629 -1.448 1.00 0.00 N ATOM 156 CA LEU A 13 3.218 -4.707 -2.312 1.00 0.00 C ATOM 157 C LEU A 13 2.229 -3.925 -1.429 1.00 0.00 C ATOM 158 O LEU A 13 1.685 -2.915 -1.825 1.00 0.00 O ATOM 159 CB LEU A 13 2.470 -5.539 -3.393 1.00 0.00 C ATOM 160 CG LEU A 13 2.367 -4.789 -4.750 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.662 -3.436 -4.565 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.771 -4.579 -5.386 1.00 0.00 C ATOM 0 H LEU A 13 3.863 -6.624 -1.609 1.00 0.00 H new ATOM 0 HA LEU A 13 3.870 -3.994 -2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.989 -6.486 -3.543 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.468 -5.777 -3.036 1.00 0.00 H new ATOM 0 HG LEU A 13 1.776 -5.406 -5.427 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.599 -2.924 -5.525 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.658 -3.599 -4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.229 -2.823 -3.864 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.666 -4.052 -6.334 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.392 -3.991 -4.711 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.240 -5.547 -5.560 1.00 0.00 H new ATOM 174 N GLY A 14 1.993 -4.385 -0.230 1.00 0.00 N ATOM 175 CA GLY A 14 1.043 -3.677 0.676 1.00 0.00 C ATOM 176 C GLY A 14 1.674 -2.378 1.179 1.00 0.00 C ATOM 177 O GLY A 14 1.024 -1.358 1.286 1.00 0.00 O ATOM 0 H GLY A 14 2.419 -5.224 0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.115 -3.460 0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.786 -4.317 1.520 1.00 0.00 H new ATOM 181 N ALA A 15 2.938 -2.414 1.500 1.00 0.00 N ATOM 182 CA ALA A 15 3.657 -1.214 2.015 1.00 0.00 C ATOM 183 C ALA A 15 3.528 -0.064 1.014 1.00 0.00 C ATOM 184 O ALA A 15 3.537 1.096 1.376 1.00 0.00 O ATOM 185 CB ALA A 15 5.128 -1.606 2.157 1.00 0.00 C ATOM 0 H ALA A 15 3.518 -3.249 1.424 1.00 0.00 H new ATOM 0 HA ALA A 15 3.241 -0.888 2.968 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.697 -0.755 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.217 -2.439 2.855 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.521 -1.904 1.185 1.00 0.00 H new ATOM 191 N ALA A 16 3.452 -0.385 -0.249 1.00 0.00 N ATOM 192 CA ALA A 16 3.367 0.655 -1.313 1.00 0.00 C ATOM 193 C ALA A 16 2.102 1.500 -1.167 1.00 0.00 C ATOM 194 O ALA A 16 2.157 2.713 -1.187 1.00 0.00 O ATOM 195 CB ALA A 16 3.387 -0.066 -2.661 1.00 0.00 C ATOM 0 H ALA A 16 3.445 -1.345 -0.595 1.00 0.00 H new ATOM 0 HA ALA A 16 4.210 1.341 -1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.326 0.666 -3.466 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.312 -0.634 -2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.537 -0.745 -2.723 1.00 0.00 H new ATOM 201 N GLY A 17 0.959 0.883 -1.040 1.00 0.00 N ATOM 202 CA GLY A 17 -0.299 1.671 -0.916 1.00 0.00 C ATOM 203 C GLY A 17 -0.337 2.457 0.396 1.00 0.00 C ATOM 204 O GLY A 17 -0.820 3.569 0.473 1.00 0.00 O ATOM 0 H GLY A 17 0.842 -0.130 -1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.384 2.359 -1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.157 1.000 -0.965 1.00 0.00 H new ATOM 208 N SER A 18 0.136 1.830 1.437 1.00 0.00 N ATOM 209 CA SER A 18 0.118 2.433 2.799 1.00 0.00 C ATOM 210 C SER A 18 1.113 3.589 2.940 1.00 0.00 C ATOM 211 O SER A 18 0.969 4.465 3.770 1.00 0.00 O ATOM 212 CB SER A 18 0.548 1.340 3.774 1.00 0.00 C ATOM 213 OG SER A 18 0.524 1.856 5.099 1.00 0.00 O ATOM 0 H SER A 18 0.546 0.897 1.398 1.00 0.00 H new ATOM 0 HA SER A 18 -0.882 2.821 2.994 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.119 0.482 3.694 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.550 0.989 3.526 1.00 0.00 H new ATOM 0 HG SER A 18 0.798 1.156 5.728 1.00 0.00 H new ATOM 219 N THR A 19 2.125 3.577 2.113 1.00 0.00 N ATOM 220 CA THR A 19 3.174 4.642 2.133 1.00 0.00 C ATOM 221 C THR A 19 2.746 5.789 1.213 1.00 0.00 C ATOM 222 O THR A 19 2.949 6.951 1.507 1.00 0.00 O ATOM 223 CB THR A 19 4.479 4.022 1.633 1.00 0.00 C ATOM 224 OG1 THR A 19 4.797 2.886 2.428 1.00 0.00 O ATOM 225 CG2 THR A 19 5.608 5.048 1.734 1.00 0.00 C ATOM 0 H THR A 19 2.273 2.856 1.407 1.00 0.00 H new ATOM 0 HA THR A 19 3.310 5.037 3.140 1.00 0.00 H new ATOM 0 HB THR A 19 4.361 3.718 0.593 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.160 2.166 2.239 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.537 4.603 1.377 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.364 5.918 1.124 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.729 5.355 2.773 1.00 0.00 H new ATOM 233 N MET A 20 2.167 5.460 0.087 1.00 0.00 N ATOM 234 CA MET A 20 1.726 6.494 -0.893 1.00 0.00 C ATOM 235 C MET A 20 0.414 7.129 -0.433 1.00 0.00 C ATOM 236 O MET A 20 -0.295 7.743 -1.206 1.00 0.00 O ATOM 237 CB MET A 20 1.534 5.809 -2.249 1.00 0.00 C ATOM 238 CG MET A 20 2.881 5.292 -2.757 1.00 0.00 C ATOM 239 SD MET A 20 2.627 4.325 -4.266 1.00 0.00 S ATOM 240 CE MET A 20 4.331 3.745 -4.453 1.00 0.00 C ATOM 0 H MET A 20 1.978 4.499 -0.199 1.00 0.00 H new ATOM 0 HA MET A 20 2.474 7.283 -0.972 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.828 4.984 -2.154 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.109 6.511 -2.966 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.551 6.128 -2.957 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.357 4.677 -1.994 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.406 3.117 -5.341 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.997 4.601 -4.557 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.617 3.167 -3.574 1.00 0.00 H new