USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ -122:sc= 0.076 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.906 7.575 2.300 1.00 0.00 N ATOM 2 CA GLY A 1 -4.968 7.199 0.861 1.00 0.00 C ATOM 3 C GLY A 1 -6.377 6.873 0.407 1.00 0.00 C ATOM 4 O GLY A 1 -7.309 6.863 1.212 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.497 8.527 2.393 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.865 7.570 2.702 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.312 6.892 2.812 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.575 8.017 0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.325 6.337 0.686 1.00 0.00 H new ATOM 10 N ALA A 2 -6.535 6.606 -0.885 1.00 0.00 N ATOM 11 CA ALA A 2 -7.840 6.277 -1.444 1.00 0.00 C ATOM 12 C ALA A 2 -8.189 4.813 -1.197 1.00 0.00 C ATOM 13 O ALA A 2 -9.355 4.467 -1.005 1.00 0.00 O ATOM 14 CB ALA A 2 -7.869 6.586 -2.933 1.00 0.00 C ATOM 0 H ALA A 2 -5.775 6.611 -1.565 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.589 6.891 -0.943 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -8.850 6.335 -3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -7.673 7.647 -3.088 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.105 5.997 -3.442 1.00 0.00 H new ATOM 20 N ALA A 3 -7.171 3.960 -1.204 1.00 0.00 N ATOM 21 CA ALA A 3 -7.370 2.532 -0.981 1.00 0.00 C ATOM 22 C ALA A 3 -8.303 1.937 -2.031 1.00 0.00 C ATOM 23 O ALA A 3 -9.430 1.547 -1.726 1.00 0.00 O ATOM 24 CB ALA A 3 -7.919 2.290 0.418 1.00 0.00 C ATOM 0 H ALA A 3 -6.200 4.232 -1.361 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.404 2.035 -1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.063 1.221 0.572 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.214 2.671 1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.874 2.804 0.528 1.00 0.00 H new ATOM 30 N ILE A 4 -7.824 1.869 -3.269 1.00 0.00 N ATOM 31 CA ILE A 4 -8.602 1.327 -4.362 1.00 0.00 C ATOM 32 C ILE A 4 -8.535 -0.199 -4.398 1.00 0.00 C ATOM 33 O ILE A 4 -9.121 -0.833 -5.276 1.00 0.00 O ATOM 34 CB ILE A 4 -8.096 1.885 -5.700 1.00 0.00 C ATOM 35 CG1 ILE A 4 -6.623 1.526 -5.913 1.00 0.00 C ATOM 36 CG2 ILE A 4 -8.295 3.392 -5.756 1.00 0.00 C ATOM 37 CD1 ILE A 4 -6.063 2.030 -7.224 1.00 0.00 C ATOM 0 H ILE A 4 -6.892 2.187 -3.535 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.639 1.624 -4.203 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.676 1.431 -6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.035 1.938 -5.093 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.512 0.442 -5.872 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -7.931 3.772 -6.711 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.355 3.623 -5.654 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.741 3.863 -4.944 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.016 1.740 -7.308 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.627 1.598 -8.051 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.142 3.117 -7.260 1.00 0.00 H new ATOM 49 N GLY A 5 -7.816 -0.786 -3.444 1.00 0.00 N ATOM 50 CA GLY A 5 -7.688 -2.230 -3.395 1.00 0.00 C ATOM 51 C GLY A 5 -6.240 -2.684 -3.426 1.00 0.00 C ATOM 52 O GLY A 5 -5.931 -3.818 -3.059 1.00 0.00 O ATOM 0 H GLY A 5 -7.321 -0.286 -2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.164 -2.604 -2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.221 -2.668 -4.239 1.00 0.00 H new ATOM 56 N LEU A 6 -5.350 -1.798 -3.866 1.00 0.00 N ATOM 57 CA LEU A 6 -3.929 -2.115 -3.943 1.00 0.00 C ATOM 58 C LEU A 6 -3.098 -1.073 -3.201 1.00 0.00 C ATOM 59 O LEU A 6 -2.045 -0.649 -3.679 1.00 0.00 O ATOM 60 CB LEU A 6 -3.474 -2.201 -5.405 1.00 0.00 C ATOM 61 CG LEU A 6 -4.144 -3.293 -6.245 1.00 0.00 C ATOM 62 CD1 LEU A 6 -5.643 -3.049 -6.359 1.00 0.00 C ATOM 63 CD2 LEU A 6 -3.508 -3.366 -7.624 1.00 0.00 C ATOM 0 H LEU A 6 -5.589 -0.856 -4.174 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.776 -3.084 -3.468 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.658 -1.238 -5.881 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.396 -2.365 -5.422 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.995 -4.249 -5.743 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.095 -3.838 -6.960 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.088 -3.050 -5.364 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.819 -2.084 -6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.995 -4.147 -8.208 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.625 -2.408 -8.130 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.447 -3.596 -7.524 1.00 0.00 H new ATOM 75 N ALA A 7 -3.577 -0.666 -2.031 1.00 0.00 N ATOM 76 CA ALA A 7 -2.879 0.327 -1.223 1.00 0.00 C ATOM 77 C ALA A 7 -2.108 -0.326 -0.081 1.00 0.00 C ATOM 78 O ALA A 7 -1.758 0.331 0.900 1.00 0.00 O ATOM 79 CB ALA A 7 -3.864 1.342 -0.675 1.00 0.00 C ATOM 0 H ALA A 7 -4.446 -1.008 -1.621 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.160 0.835 -1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.331 2.078 -0.073 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.367 1.844 -1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.603 0.834 -0.056 1.00 0.00 H new ATOM 85 N TRP A 8 -1.841 -1.618 -0.215 1.00 0.00 N ATOM 86 CA TRP A 8 -1.109 -2.360 0.804 1.00 0.00 C ATOM 87 C TRP A 8 0.255 -2.788 0.279 1.00 0.00 C ATOM 88 O TRP A 8 1.246 -2.788 1.010 1.00 0.00 O ATOM 89 CB TRP A 8 -1.886 -3.606 1.221 1.00 0.00 C ATOM 90 CG TRP A 8 -2.160 -4.520 0.070 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.120 -4.372 -0.889 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.415 -5.688 -0.286 1.00 0.00 C ATOM 93 NE1 TRP A 8 -3.045 -5.403 -1.795 1.00 0.00 N ATOM 94 CE2 TRP A 8 -2.002 -6.221 -1.450 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.317 -6.344 0.277 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.523 -7.375 -2.062 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.160 -7.487 -0.333 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.442 -7.992 -1.493 1.00 0.00 C ATOM 0 H TRP A 8 -2.121 -2.176 -1.022 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.980 -1.703 1.664 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.322 -4.145 1.982 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.830 -3.307 1.676 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.834 -3.563 -0.930 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.665 -5.537 -2.594 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.150 -5.964 1.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.987 -7.770 -2.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.011 -8.000 0.091 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.045 -8.887 -1.948 1.00 0.00 H new ATOM 109 N ILE A 9 0.288 -3.172 -0.992 1.00 0.00 N ATOM 110 CA ILE A 9 1.519 -3.627 -1.624 1.00 0.00 C ATOM 111 C ILE A 9 2.658 -2.616 -1.488 1.00 0.00 C ATOM 112 O ILE A 9 3.790 -3.008 -1.201 1.00 0.00 O ATOM 113 CB ILE A 9 1.299 -4.016 -3.108 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.621 -4.435 -3.768 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.629 -2.890 -3.883 1.00 0.00 C ATOM 116 CD1 ILE A 9 3.592 -3.300 -4.036 1.00 0.00 C ATOM 0 H ILE A 9 -0.527 -3.177 -1.606 1.00 0.00 H new ATOM 0 HA ILE A 9 1.820 -4.525 -1.084 1.00 0.00 H new ATOM 0 HB ILE A 9 0.627 -4.874 -3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.112 -5.170 -3.130 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.397 -4.932 -4.712 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.489 -3.195 -4.920 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.340 -2.667 -3.436 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.258 -2.000 -3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.494 -3.696 -4.503 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.127 -2.573 -4.702 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.853 -2.815 -3.096 1.00 0.00 H new ATOM 128 N PRO A 10 2.403 -1.302 -1.677 1.00 0.00 N ATOM 129 CA PRO A 10 3.444 -0.276 -1.553 1.00 0.00 C ATOM 130 C PRO A 10 4.351 -0.534 -0.353 1.00 0.00 C ATOM 131 O PRO A 10 5.526 -0.169 -0.355 1.00 0.00 O ATOM 132 CB PRO A 10 2.653 1.031 -1.371 1.00 0.00 C ATOM 133 CG PRO A 10 1.210 0.636 -1.325 1.00 0.00 C ATOM 134 CD PRO A 10 1.115 -0.694 -2.014 1.00 0.00 C ATOM 0 HA PRO A 10 4.108 -0.256 -2.417 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.948 1.541 -0.454 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.843 1.720 -2.194 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.859 0.567 -0.296 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.588 1.378 -1.825 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.276 -1.285 -1.647 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.983 -0.588 -3.091 1.00 0.00 H new ATOM 142 N TYR A 11 3.791 -1.184 0.664 1.00 0.00 N ATOM 143 CA TYR A 11 4.534 -1.522 1.870 1.00 0.00 C ATOM 144 C TYR A 11 5.794 -2.310 1.529 1.00 0.00 C ATOM 145 O TYR A 11 6.848 -2.108 2.132 1.00 0.00 O ATOM 146 CB TYR A 11 3.649 -2.347 2.806 1.00 0.00 C ATOM 147 CG TYR A 11 2.409 -1.623 3.297 1.00 0.00 C ATOM 148 CD1 TYR A 11 2.138 -0.310 2.921 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.508 -2.259 4.141 1.00 0.00 C ATOM 150 CE1 TYR A 11 1.008 0.343 3.374 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.373 -1.611 4.595 1.00 0.00 C ATOM 152 CZ TYR A 11 0.129 -0.312 4.210 1.00 0.00 C ATOM 153 OH TYR A 11 -0.998 0.336 4.662 1.00 0.00 O ATOM 0 H TYR A 11 2.817 -1.488 0.674 1.00 0.00 H new ATOM 0 HA TYR A 11 4.829 -0.596 2.364 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.343 -3.256 2.289 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.241 -2.654 3.668 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.822 0.206 2.264 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.697 -3.277 4.448 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.814 1.362 3.074 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.318 -2.122 5.249 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.512 -0.266 5.240 1.00 0.00 H new ATOM 163 N PHE A 12 5.674 -3.207 0.556 1.00 0.00 N ATOM 164 CA PHE A 12 6.803 -4.029 0.132 1.00 0.00 C ATOM 165 C PHE A 12 7.705 -3.263 -0.830 1.00 0.00 C ATOM 166 O PHE A 12 8.913 -3.495 -0.880 1.00 0.00 O ATOM 167 CB PHE A 12 6.312 -5.321 -0.529 1.00 0.00 C ATOM 168 CG PHE A 12 5.544 -6.224 0.397 1.00 0.00 C ATOM 169 CD1 PHE A 12 4.354 -5.807 0.974 1.00 0.00 C ATOM 170 CD2 PHE A 12 6.016 -7.494 0.690 1.00 0.00 C ATOM 171 CE1 PHE A 12 3.650 -6.639 1.825 1.00 0.00 C ATOM 172 CE2 PHE A 12 5.316 -8.330 1.539 1.00 0.00 C ATOM 173 CZ PHE A 12 4.133 -7.903 2.107 1.00 0.00 C ATOM 0 H PHE A 12 4.808 -3.384 0.047 1.00 0.00 H new ATOM 0 HA PHE A 12 7.381 -4.285 1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.679 -5.065 -1.379 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.170 -5.865 -0.923 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.972 -4.820 0.756 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.942 -7.834 0.250 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.725 -6.302 2.268 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.695 -9.317 1.758 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.585 -8.556 2.771 1.00 0.00 H new ATOM 183 N GLY A 13 7.112 -2.350 -1.593 1.00 0.00 N ATOM 184 CA GLY A 13 7.881 -1.567 -2.543 1.00 0.00 C ATOM 185 C GLY A 13 7.056 -1.130 -3.739 1.00 0.00 C ATOM 186 O GLY A 13 6.695 -1.955 -4.577 1.00 0.00 O ATOM 0 H GLY A 13 6.114 -2.139 -1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.283 -0.686 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.732 -2.154 -2.888 1.00 0.00 H new ATOM 190 N PRO A 14 6.740 0.174 -3.852 1.00 0.00 N ATOM 191 CA PRO A 14 5.950 0.698 -4.971 1.00 0.00 C ATOM 192 C PRO A 14 6.710 0.644 -6.292 1.00 0.00 C ATOM 193 O PRO A 14 6.110 0.548 -7.363 1.00 0.00 O ATOM 194 CB PRO A 14 5.677 2.150 -4.570 1.00 0.00 C ATOM 195 CG PRO A 14 6.791 2.501 -3.643 1.00 0.00 C ATOM 196 CD PRO A 14 7.127 1.236 -2.905 1.00 0.00 C ATOM 0 HA PRO A 14 5.046 0.113 -5.138 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.664 2.806 -5.441 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.708 2.251 -4.081 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.655 2.873 -4.194 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.490 3.288 -2.952 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.187 1.186 -2.656 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.576 1.159 -1.968 1.00 0.00 H new ATOM 204 N ALA A 15 8.036 0.705 -6.208 1.00 0.00 N ATOM 205 CA ALA A 15 8.880 0.662 -7.396 1.00 0.00 C ATOM 206 C ALA A 15 9.218 -0.774 -7.785 1.00 0.00 C ATOM 207 O ALA A 15 9.583 -1.047 -8.928 1.00 0.00 O ATOM 208 CB ALA A 15 10.153 1.463 -7.168 1.00 0.00 C ATOM 0 H ALA A 15 8.548 0.784 -5.330 1.00 0.00 H new ATOM 0 HA ALA A 15 8.324 1.109 -8.220 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.774 1.422 -8.063 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.896 2.500 -6.951 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.702 1.042 -6.326 1.00 0.00 H new ATOM 214 N ALA A 16 9.096 -1.687 -6.828 1.00 0.00 N ATOM 215 CA ALA A 16 9.389 -3.093 -7.071 1.00 0.00 C ATOM 216 C ALA A 16 8.173 -3.818 -7.638 1.00 0.00 C ATOM 217 O ALA A 16 7.043 -3.323 -7.437 1.00 0.00 O ATOM 218 CB ALA A 16 9.856 -3.765 -5.789 1.00 0.00 C ATOM 219 OXT ALA A 16 8.359 -4.875 -8.278 1.00 0.00 O ATOM 0 H ALA A 16 8.796 -1.478 -5.876 1.00 0.00 H new ATOM 0 HA ALA A 16 10.189 -3.149 -7.809 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.071 -4.815 -5.986 1.00 0.00 H new ATOM 0 HB2 ALA A 16 10.758 -3.271 -5.427 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.074 -3.691 -5.033 1.00 0.00 H new TER 225 ALA A 16