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+ -111:sc= 0.0592 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.247 5.819 4.419 1.00 0.00 N ATOM 2 CA GLY A 1 -5.342 4.863 4.099 1.00 0.00 C ATOM 3 C GLY A 1 -6.052 5.206 2.806 1.00 0.00 C ATOM 4 O GLY A 1 -5.922 6.318 2.294 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.329 5.340 4.324 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.287 6.625 3.763 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.359 6.161 5.395 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.931 3.856 4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.064 4.856 4.915 1.00 0.00 H new ATOM 10 N ALA A 2 -6.805 4.248 2.274 1.00 0.00 N ATOM 11 CA ALA A 2 -7.539 4.455 1.032 1.00 0.00 C ATOM 12 C ALA A 2 -8.543 3.332 0.794 1.00 0.00 C ATOM 13 O ALA A 2 -9.683 3.578 0.400 1.00 0.00 O ATOM 14 CB ALA A 2 -6.573 4.557 -0.140 1.00 0.00 C ATOM 0 H ALA A 2 -6.922 3.321 2.684 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.092 5.390 1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.134 4.712 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.897 5.397 0.018 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.996 3.636 -0.217 1.00 0.00 H new ATOM 20 N ALA A 3 -8.113 2.099 1.039 1.00 0.00 N ATOM 21 CA ALA A 3 -8.974 0.937 0.851 1.00 0.00 C ATOM 22 C ALA A 3 -9.452 0.835 -0.594 1.00 0.00 C ATOM 23 O ALA A 3 -10.644 0.946 -0.876 1.00 0.00 O ATOM 24 CB ALA A 3 -10.162 1.006 1.799 1.00 0.00 C ATOM 0 H ALA A 3 -7.173 1.878 1.368 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.393 0.043 1.076 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.798 0.133 1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.805 1.023 2.829 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -10.735 1.911 1.599 1.00 0.00 H new ATOM 30 N ILE A 4 -8.511 0.623 -1.509 1.00 0.00 N ATOM 31 CA ILE A 4 -8.834 0.506 -2.926 1.00 0.00 C ATOM 32 C ILE A 4 -8.571 -0.910 -3.435 1.00 0.00 C ATOM 33 O ILE A 4 -9.062 -1.298 -4.496 1.00 0.00 O ATOM 34 CB ILE A 4 -8.018 1.505 -3.770 1.00 0.00 C ATOM 35 CG1 ILE A 4 -8.256 2.933 -3.275 1.00 0.00 C ATOM 36 CG2 ILE A 4 -8.381 1.384 -5.243 1.00 0.00 C ATOM 37 CD1 ILE A 4 -7.480 3.977 -4.049 1.00 0.00 C ATOM 0 H ILE A 4 -7.518 0.529 -1.294 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.895 0.734 -3.031 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.960 1.269 -3.659 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.320 3.159 -3.341 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -7.982 2.995 -2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -7.794 2.097 -5.822 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.167 0.373 -5.589 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.442 1.595 -5.375 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.697 4.966 -3.644 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.412 3.775 -3.962 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.771 3.943 -5.099 1.00 0.00 H new ATOM 49 N GLY A 5 -7.790 -1.674 -2.679 1.00 0.00 N ATOM 50 CA GLY A 5 -7.472 -3.032 -3.076 1.00 0.00 C ATOM 51 C GLY A 5 -6.022 -3.188 -3.493 1.00 0.00 C ATOM 52 O GLY A 5 -5.531 -4.307 -3.641 1.00 0.00 O ATOM 0 H GLY A 5 -7.371 -1.376 -1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.684 -3.709 -2.248 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.119 -3.327 -3.902 1.00 0.00 H new ATOM 56 N LEU A 6 -5.333 -2.065 -3.682 1.00 0.00 N ATOM 57 CA LEU A 6 -3.932 -2.086 -4.085 1.00 0.00 C ATOM 58 C LEU A 6 -3.110 -1.079 -3.282 1.00 0.00 C ATOM 59 O LEU A 6 -1.997 -0.725 -3.670 1.00 0.00 O ATOM 60 CB LEU A 6 -3.808 -1.782 -5.581 1.00 0.00 C ATOM 61 CG LEU A 6 -4.528 -2.767 -6.503 1.00 0.00 C ATOM 62 CD1 LEU A 6 -4.351 -2.359 -7.959 1.00 0.00 C ATOM 63 CD2 LEU A 6 -4.016 -4.182 -6.278 1.00 0.00 C ATOM 0 H LEU A 6 -5.723 -1.130 -3.562 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.541 -3.084 -3.885 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.199 -0.782 -5.767 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.751 -1.765 -5.847 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.592 -2.746 -6.266 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.869 -3.070 -8.602 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.767 -1.363 -8.111 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.290 -2.351 -8.208 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.540 -4.869 -6.943 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.947 -4.220 -6.487 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.194 -4.473 -5.243 1.00 0.00 H new ATOM 75 N ALA A 7 -3.664 -0.620 -2.163 1.00 0.00 N ATOM 76 CA ALA A 7 -2.976 0.345 -1.312 1.00 0.00 C ATOM 77 C ALA A 7 -2.351 -0.339 -0.103 1.00 0.00 C ATOM 78 O ALA A 7 -2.318 0.220 0.996 1.00 0.00 O ATOM 79 CB ALA A 7 -3.937 1.431 -0.863 1.00 0.00 C ATOM 0 H ALA A 7 -4.585 -0.900 -1.826 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.176 0.800 -1.895 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.410 2.144 -0.229 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.336 1.948 -1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.756 0.982 -0.301 1.00 0.00 H new ATOM 85 N TRP A 8 -1.856 -1.550 -0.312 1.00 0.00 N ATOM 86 CA TRP A 8 -1.227 -2.321 0.756 1.00 0.00 C ATOM 87 C TRP A 8 0.160 -2.783 0.331 1.00 0.00 C ATOM 88 O TRP A 8 1.077 -2.883 1.145 1.00 0.00 O ATOM 89 CB TRP A 8 -2.067 -3.549 1.093 1.00 0.00 C ATOM 90 CG TRP A 8 -2.278 -4.434 -0.094 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.182 -4.260 -1.102 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.512 -5.593 -0.437 1.00 0.00 C ATOM 93 NE1 TRP A 8 -3.057 -5.269 -2.026 1.00 0.00 N ATOM 94 CE2 TRP A 8 -2.032 -6.096 -1.644 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.447 -6.262 0.168 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.519 -7.234 -2.258 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.066 -7.389 -0.443 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.470 -7.866 -1.646 1.00 0.00 C ATOM 0 H TRP A 8 -1.877 -2.024 -1.215 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.149 -1.677 1.632 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.577 -4.116 1.884 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.034 -3.230 1.482 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.892 -3.448 -1.164 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.633 -5.384 -2.860 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.031 -5.904 1.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.933 -7.605 -3.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.894 -7.911 0.014 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.047 -8.750 -2.100 1.00 0.00 H new ATOM 109 N ILE A 9 0.287 -3.081 -0.956 1.00 0.00 N ATOM 110 CA ILE A 9 1.538 -3.557 -1.518 1.00 0.00 C ATOM 111 C ILE A 9 2.678 -2.541 -1.389 1.00 0.00 C ATOM 112 O ILE A 9 3.818 -2.938 -1.152 1.00 0.00 O ATOM 113 CB ILE A 9 1.372 -3.946 -2.996 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.685 -4.504 -3.542 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.905 -2.753 -3.815 1.00 0.00 C ATOM 116 CD1 ILE A 9 2.639 -4.789 -5.026 1.00 0.00 C ATOM 0 H ILE A 9 -0.471 -2.999 -1.633 1.00 0.00 H new ATOM 0 HA ILE A 9 1.807 -4.437 -0.934 1.00 0.00 H new ATOM 0 HB ILE A 9 0.610 -4.722 -3.071 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.486 -3.793 -3.340 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.931 -5.423 -3.010 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.794 -3.049 -4.858 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.054 -2.402 -3.433 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.640 -1.951 -3.742 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.602 -5.183 -5.351 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.859 -5.522 -5.232 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.423 -3.868 -5.567 1.00 0.00 H new ATOM 128 N PRO A 10 2.418 -1.219 -1.540 1.00 0.00 N ATOM 129 CA PRO A 10 3.464 -0.194 -1.426 1.00 0.00 C ATOM 130 C PRO A 10 4.423 -0.474 -0.272 1.00 0.00 C ATOM 131 O PRO A 10 5.585 -0.070 -0.301 1.00 0.00 O ATOM 132 CB PRO A 10 2.680 1.106 -1.181 1.00 0.00 C ATOM 133 CG PRO A 10 1.240 0.712 -1.103 1.00 0.00 C ATOM 134 CD PRO A 10 1.121 -0.596 -1.828 1.00 0.00 C ATOM 0 HA PRO A 10 4.094 -0.156 -2.315 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.003 1.588 -0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.846 1.819 -1.988 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.920 0.612 -0.066 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.604 1.470 -1.561 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.289 -1.194 -1.457 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.963 -0.458 -2.898 1.00 0.00 H new ATOM 142 N TYR A 11 3.927 -1.187 0.735 1.00 0.00 N ATOM 143 CA TYR A 11 4.730 -1.550 1.892 1.00 0.00 C ATOM 144 C TYR A 11 5.930 -2.390 1.474 1.00 0.00 C ATOM 145 O TYR A 11 7.024 -2.242 2.015 1.00 0.00 O ATOM 146 CB TYR A 11 3.879 -2.326 2.897 1.00 0.00 C ATOM 147 CG TYR A 11 2.847 -1.484 3.621 1.00 0.00 C ATOM 148 CD1 TYR A 11 1.838 -0.819 2.931 1.00 0.00 C ATOM 149 CD2 TYR A 11 2.886 -1.355 5.004 1.00 0.00 C ATOM 150 CE1 TYR A 11 0.902 -0.053 3.599 1.00 0.00 C ATOM 151 CE2 TYR A 11 1.953 -0.592 5.678 1.00 0.00 C ATOM 152 CZ TYR A 11 0.964 0.058 4.971 1.00 0.00 C ATOM 153 OH TYR A 11 0.033 0.820 5.640 1.00 0.00 O ATOM 0 H TYR A 11 2.965 -1.526 0.770 1.00 0.00 H new ATOM 0 HA TYR A 11 5.093 -0.634 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.369 -3.136 2.375 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.537 -2.786 3.634 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.786 -0.903 1.856 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.660 -1.861 5.562 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.125 0.456 3.048 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.998 -0.505 6.754 1.00 0.00 H new ATOM 0 HH TYR A 11 0.218 0.792 6.602 1.00 0.00 H new ATOM 163 N PHE A 12 5.714 -3.272 0.502 1.00 0.00 N ATOM 164 CA PHE A 12 6.779 -4.136 0.007 1.00 0.00 C ATOM 165 C PHE A 12 7.727 -3.360 -0.905 1.00 0.00 C ATOM 166 O PHE A 12 8.906 -3.694 -1.016 1.00 0.00 O ATOM 167 CB PHE A 12 6.199 -5.336 -0.750 1.00 0.00 C ATOM 168 CG PHE A 12 5.353 -6.244 0.102 1.00 0.00 C ATOM 169 CD1 PHE A 12 4.160 -5.800 0.651 1.00 0.00 C ATOM 170 CD2 PHE A 12 5.759 -7.544 0.356 1.00 0.00 C ATOM 171 CE1 PHE A 12 3.388 -6.637 1.436 1.00 0.00 C ATOM 172 CE2 PHE A 12 4.991 -8.385 1.140 1.00 0.00 C ATOM 173 CZ PHE A 12 3.805 -7.931 1.681 1.00 0.00 C ATOM 0 H PHE A 12 4.813 -3.406 0.043 1.00 0.00 H new ATOM 0 HA PHE A 12 7.339 -4.500 0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.598 -4.972 -1.583 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.018 -5.914 -1.177 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.830 -4.789 0.464 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.687 -7.905 -0.063 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.460 -6.279 1.857 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.319 -9.397 1.329 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.204 -8.586 2.295 1.00 0.00 H new ATOM 183 N GLY A 13 7.203 -2.324 -1.552 1.00 0.00 N ATOM 184 CA GLY A 13 8.017 -1.518 -2.443 1.00 0.00 C ATOM 185 C GLY A 13 8.197 -0.099 -1.938 1.00 0.00 C ATOM 186 O GLY A 13 7.398 0.782 -2.259 1.00 0.00 O ATOM 0 H GLY A 13 6.230 -2.028 -1.475 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.995 -1.986 -2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.555 -1.494 -3.430 1.00 0.00 H new ATOM 190 N PRO A 14 9.248 0.158 -1.141 1.00 0.00 N ATOM 191 CA PRO A 14 9.519 1.492 -0.595 1.00 0.00 C ATOM 192 C PRO A 14 9.967 2.477 -1.670 1.00 0.00 C ATOM 193 O PRO A 14 10.188 2.097 -2.821 1.00 0.00 O ATOM 194 CB PRO A 14 10.648 1.245 0.407 1.00 0.00 C ATOM 195 CG PRO A 14 11.328 0.014 -0.083 1.00 0.00 C ATOM 196 CD PRO A 14 10.252 -0.832 -0.706 1.00 0.00 C ATOM 0 HA PRO A 14 8.629 1.939 -0.152 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.336 2.089 0.444 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.259 1.107 1.416 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.102 0.259 -0.810 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.816 -0.515 0.736 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.633 -1.413 -1.546 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.834 -1.541 0.009 1.00 0.00 H new ATOM 204 N ALA A 15 10.099 3.743 -1.288 1.00 0.00 N ATOM 205 CA ALA A 15 10.522 4.782 -2.218 1.00 0.00 C ATOM 206 C ALA A 15 11.929 5.269 -1.895 1.00 0.00 C ATOM 207 O ALA A 15 12.273 5.479 -0.732 1.00 0.00 O ATOM 208 CB ALA A 15 9.540 5.944 -2.191 1.00 0.00 C ATOM 0 H ALA A 15 9.919 4.074 -0.340 1.00 0.00 H new ATOM 0 HA ALA A 15 10.536 4.354 -3.220 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.867 6.713 -2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.550 5.590 -2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.498 6.362 -1.185 1.00 0.00 H new ATOM 214 N ALA A 16 12.741 5.447 -2.932 1.00 0.00 N ATOM 215 CA ALA A 16 14.113 5.910 -2.758 1.00 0.00 C ATOM 216 C ALA A 16 14.423 7.073 -3.695 1.00 0.00 C ATOM 217 O ALA A 16 14.242 6.910 -4.919 1.00 0.00 O ATOM 218 CB ALA A 16 15.090 4.767 -2.992 1.00 0.00 C ATOM 219 OXT ALA A 16 14.844 8.138 -3.195 1.00 0.00 O ATOM 0 H ALA A 16 12.473 5.278 -3.901 1.00 0.00 H new ATOM 0 HA ALA A 16 14.223 6.264 -1.733 1.00 0.00 H new ATOM 0 HB1 ALA A 16 16.110 5.127 -2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 16 14.892 3.967 -2.279 1.00 0.00 H new ATOM 0 HB3 ALA A 16 14.969 4.387 -4.006 1.00 0.00 H new TER 225 ALA A 16