USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 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 VAL N :NH3+ 177:sc= -0.496 (180deg=-0.526) USER MOD Single : A 2 TYR OH : rot -138:sc= 1.15 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -75:sc= 0.408 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.382 USER MOD Single : A 13 CYS SG : rot 95:sc= 1.92 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.662 0.269 0.033 1.00 40.32 N ATOM 2 CA VAL A 1 2.419 0.285 -1.213 1.00 53.04 C ATOM 3 C VAL A 1 1.579 0.837 -2.360 1.00 13.15 C ATOM 4 O VAL A 1 2.111 1.253 -3.389 1.00 10.01 O ATOM 5 CB VAL A 1 2.914 -1.125 -1.587 1.00 51.21 C ATOM 6 CG1 VAL A 1 1.740 -2.078 -1.748 1.00 34.22 C ATOM 7 CG2 VAL A 1 3.749 -1.076 -2.857 1.00 65.24 C ATOM 0 H1 VAL A 1 2.240 -0.158 0.785 1.00 40.32 H new ATOM 0 H2 VAL A 1 1.411 1.243 0.300 1.00 40.32 H new ATOM 0 H3 VAL A 1 0.794 -0.289 -0.095 1.00 40.32 H new ATOM 0 HA VAL A 1 3.280 0.934 -1.052 1.00 53.04 H new ATOM 0 HB VAL A 1 3.544 -1.496 -0.779 1.00 51.21 H new ATOM 0 HG11 VAL A 1 2.109 -3.069 -2.012 1.00 34.22 H new ATOM 0 HG12 VAL A 1 1.186 -2.135 -0.811 1.00 34.22 H new ATOM 0 HG13 VAL A 1 1.081 -1.714 -2.537 1.00 34.22 H new ATOM 0 HG21 VAL A 1 4.091 -2.080 -3.107 1.00 65.24 H new ATOM 0 HG22 VAL A 1 3.144 -0.684 -3.675 1.00 65.24 H new ATOM 0 HG23 VAL A 1 4.611 -0.428 -2.701 1.00 65.24 H new ATOM 17 N TYR A 2 0.263 0.839 -2.174 1.00 64.41 N ATOM 18 CA TYR A 2 -0.652 1.338 -3.194 1.00 4.14 C ATOM 19 C TYR A 2 -1.486 2.497 -2.656 1.00 61.22 C ATOM 20 O TYR A 2 -2.710 2.418 -2.552 1.00 52.31 O ATOM 21 CB TYR A 2 -1.570 0.215 -3.678 1.00 54.34 C ATOM 22 CG TYR A 2 -2.094 0.424 -5.081 1.00 44.45 C ATOM 23 CD1 TYR A 2 -1.379 -0.026 -6.185 1.00 14.41 C ATOM 24 CD2 TYR A 2 -3.303 1.071 -5.303 1.00 52.35 C ATOM 25 CE1 TYR A 2 -1.853 0.164 -7.468 1.00 54.14 C ATOM 26 CE2 TYR A 2 -3.786 1.264 -6.584 1.00 3.14 C ATOM 27 CZ TYR A 2 -3.057 0.809 -7.663 1.00 10.13 C ATOM 28 OH TYR A 2 -3.533 0.999 -8.940 1.00 33.33 O ATOM 0 H TYR A 2 -0.193 0.501 -1.327 1.00 64.41 H new ATOM 0 HA TYR A 2 -0.059 1.700 -4.034 1.00 4.14 H new ATOM 0 HB2 TYR A 2 -1.027 -0.729 -3.639 1.00 54.34 H new ATOM 0 HB3 TYR A 2 -2.414 0.126 -2.993 1.00 54.34 H new ATOM 0 HD1 TYR A 2 -0.437 -0.533 -6.037 1.00 14.41 H new ATOM 0 HD2 TYR A 2 -3.876 1.429 -4.460 1.00 52.35 H new ATOM 0 HE1 TYR A 2 -1.284 -0.191 -8.315 1.00 54.14 H new ATOM 0 HE2 TYR A 2 -4.729 1.768 -6.739 1.00 3.14 H new ATOM 0 HH TYR A 2 -3.905 1.902 -9.019 1.00 33.33 H new ATOM 38 N PRO A 3 -0.808 3.600 -2.307 1.00 12.24 N ATOM 39 CA PRO A 3 -1.465 4.798 -1.775 1.00 75.11 C ATOM 40 C PRO A 3 -2.293 5.522 -2.832 1.00 1.15 C ATOM 41 O PRO A 3 -2.864 6.581 -2.569 1.00 64.00 O ATOM 42 CB PRO A 3 -0.295 5.673 -1.320 1.00 64.24 C ATOM 43 CG PRO A 3 0.855 5.234 -2.160 1.00 71.32 C ATOM 44 CD PRO A 3 0.652 3.764 -2.404 1.00 20.21 C ATOM 0 HA PRO A 3 -2.169 4.557 -0.978 1.00 75.11 H new ATOM 0 HB2 PRO A 3 -0.511 6.731 -1.467 1.00 64.24 H new ATOM 0 HB3 PRO A 3 -0.086 5.535 -0.259 1.00 64.24 H new ATOM 0 HG2 PRO A 3 0.885 5.785 -3.100 1.00 71.32 H new ATOM 0 HG3 PRO A 3 1.802 5.418 -1.652 1.00 71.32 H new ATOM 0 HD2 PRO A 3 1.026 3.464 -3.383 1.00 20.21 H new ATOM 0 HD3 PRO A 3 1.174 3.158 -1.664 1.00 20.21 H new ATOM 52 N PHE A 4 -2.354 4.945 -4.027 1.00 31.31 N ATOM 53 CA PHE A 4 -3.112 5.536 -5.124 1.00 21.14 C ATOM 54 C PHE A 4 -4.608 5.517 -4.823 1.00 61.25 C ATOM 55 O PHE A 4 -5.083 6.226 -3.937 1.00 22.22 O ATOM 56 CB PHE A 4 -2.832 4.786 -6.427 1.00 72.25 C ATOM 57 CG PHE A 4 -1.369 4.608 -6.715 1.00 3.22 C ATOM 58 CD1 PHE A 4 -0.660 3.561 -6.148 1.00 1.34 C ATOM 59 CD2 PHE A 4 -0.702 5.488 -7.552 1.00 61.44 C ATOM 60 CE1 PHE A 4 0.687 3.396 -6.410 1.00 10.32 C ATOM 61 CE2 PHE A 4 0.645 5.327 -7.819 1.00 10.33 C ATOM 62 CZ PHE A 4 1.340 4.280 -7.247 1.00 71.53 C ATOM 0 H PHE A 4 -1.888 4.069 -4.261 1.00 31.31 H new ATOM 0 HA PHE A 4 -2.795 6.573 -5.235 1.00 21.14 H new ATOM 0 HB2 PHE A 4 -3.307 3.806 -6.382 1.00 72.25 H new ATOM 0 HB3 PHE A 4 -3.294 5.326 -7.254 1.00 72.25 H new ATOM 0 HD1 PHE A 4 -1.166 2.866 -5.494 1.00 1.34 H new ATOM 0 HD2 PHE A 4 -1.241 6.309 -8.001 1.00 61.44 H new ATOM 0 HE1 PHE A 4 1.229 2.577 -5.961 1.00 10.32 H new ATOM 0 HE2 PHE A 4 1.153 6.019 -8.474 1.00 10.33 H new ATOM 0 HZ PHE A 4 2.392 4.152 -7.454 1.00 71.53 H new ATOM 72 N MET A 5 -5.345 4.700 -5.570 1.00 4.43 N ATOM 73 CA MET A 5 -6.787 4.588 -5.384 1.00 4.05 C ATOM 74 C MET A 5 -7.144 4.579 -3.901 1.00 32.43 C ATOM 75 O MET A 5 -8.168 5.130 -3.496 1.00 43.13 O ATOM 76 CB MET A 5 -7.312 3.317 -6.055 1.00 4.42 C ATOM 77 CG MET A 5 -8.162 3.587 -7.285 1.00 52.33 C ATOM 78 SD MET A 5 -9.704 2.653 -7.282 1.00 55.10 S ATOM 79 CE MET A 5 -10.764 3.745 -8.227 1.00 1.32 C ATOM 0 H MET A 5 -4.967 4.107 -6.309 1.00 4.43 H new ATOM 0 HA MET A 5 -7.257 5.455 -5.848 1.00 4.05 H new ATOM 0 HB2 MET A 5 -6.467 2.690 -6.338 1.00 4.42 H new ATOM 0 HB3 MET A 5 -7.901 2.752 -5.333 1.00 4.42 H new ATOM 0 HG2 MET A 5 -8.387 4.652 -7.340 1.00 52.33 H new ATOM 0 HG3 MET A 5 -7.591 3.335 -8.179 1.00 52.33 H new ATOM 0 HE1 MET A 5 -11.757 3.304 -8.313 1.00 1.32 H new ATOM 0 HE2 MET A 5 -10.837 4.708 -7.722 1.00 1.32 H new ATOM 0 HE3 MET A 5 -10.344 3.888 -9.222 1.00 1.32 H new ATOM 89 N TRP A 6 -6.295 3.949 -3.096 1.00 54.13 N ATOM 90 CA TRP A 6 -6.523 3.868 -1.658 1.00 11.21 C ATOM 91 C TRP A 6 -7.043 5.194 -1.114 1.00 10.14 C ATOM 92 O TRP A 6 -8.224 5.325 -0.795 1.00 72.05 O ATOM 93 CB TRP A 6 -5.231 3.478 -0.937 1.00 54.35 C ATOM 94 CG TRP A 6 -5.283 2.112 -0.324 1.00 65.44 C ATOM 95 CD1 TRP A 6 -4.745 0.964 -0.834 1.00 53.11 C ATOM 96 CD2 TRP A 6 -5.907 1.750 0.912 1.00 22.12 C ATOM 97 NE1 TRP A 6 -4.998 -0.089 0.011 1.00 31.23 N ATOM 98 CE2 TRP A 6 -5.708 0.367 1.090 1.00 33.32 C ATOM 99 CE3 TRP A 6 -6.612 2.460 1.887 1.00 33.14 C ATOM 100 CZ2 TRP A 6 -6.191 -0.317 2.203 1.00 73.24 C ATOM 101 CZ3 TRP A 6 -7.091 1.780 2.991 1.00 73.43 C ATOM 102 CH2 TRP A 6 -6.879 0.403 3.142 1.00 64.24 C ATOM 0 H TRP A 6 -5.443 3.487 -3.415 1.00 54.13 H new ATOM 0 HA TRP A 6 -7.277 3.102 -1.477 1.00 11.21 H new ATOM 0 HB2 TRP A 6 -4.402 3.520 -1.644 1.00 54.35 H new ATOM 0 HB3 TRP A 6 -5.023 4.211 -0.157 1.00 54.35 H new ATOM 0 HD1 TRP A 6 -4.201 0.895 -1.764 1.00 53.11 H new ATOM 0 HE1 TRP A 6 -4.705 -1.054 -0.140 1.00 31.23 H new ATOM 0 HE3 TRP A 6 -6.780 3.522 1.780 1.00 33.14 H new ATOM 0 HZ2 TRP A 6 -6.028 -1.378 2.321 1.00 73.24 H new ATOM 0 HZ3 TRP A 6 -7.638 2.319 3.750 1.00 73.43 H new ATOM 0 HH2 TRP A 6 -7.266 -0.100 4.016 1.00 64.24 H new ATOM 113 N GLY A 7 -6.153 6.176 -1.009 1.00 43.22 N ATOM 114 CA GLY A 7 -6.542 7.479 -0.503 1.00 2.41 C ATOM 115 C GLY A 7 -6.835 8.469 -1.613 1.00 73.21 C ATOM 116 O GLY A 7 -7.251 9.597 -1.355 1.00 13.34 O ATOM 0 H GLY A 7 -5.169 6.092 -1.265 1.00 43.22 H new ATOM 0 HA2 GLY A 7 -7.425 7.372 0.126 1.00 2.41 H new ATOM 0 HA3 GLY A 7 -5.746 7.872 0.129 1.00 2.41 H new ATOM 120 N GLY A 8 -6.616 8.045 -2.854 1.00 54.35 N ATOM 121 CA GLY A 8 -6.864 8.915 -3.989 1.00 42.24 C ATOM 122 C GLY A 8 -5.778 8.817 -5.043 1.00 32.13 C ATOM 123 O GLY A 8 -4.768 9.516 -4.969 1.00 61.35 O ATOM 0 H GLY A 8 -6.272 7.115 -3.094 1.00 54.35 H new ATOM 0 HA2 GLY A 8 -7.824 8.659 -4.436 1.00 42.24 H new ATOM 0 HA3 GLY A 8 -6.938 9.946 -3.643 1.00 42.24 H new ATOM 127 N ALA A 9 -5.986 7.946 -6.025 1.00 22.33 N ATOM 128 CA ALA A 9 -5.017 7.759 -7.097 1.00 61.35 C ATOM 129 C ALA A 9 -4.590 9.097 -7.691 1.00 61.21 C ATOM 130 O ALA A 9 -5.428 9.931 -8.032 1.00 54.42 O ATOM 131 CB ALA A 9 -5.595 6.859 -8.180 1.00 11.30 C ATOM 0 H ALA A 9 -6.817 7.359 -6.100 1.00 22.33 H new ATOM 0 HA ALA A 9 -4.133 7.280 -6.675 1.00 61.35 H new ATOM 0 HB1 ALA A 9 -4.860 6.728 -8.975 1.00 11.30 H new ATOM 0 HB2 ALA A 9 -5.844 5.888 -7.752 1.00 11.30 H new ATOM 0 HB3 ALA A 9 -6.496 7.316 -8.590 1.00 11.30 H new ATOM 137 N TYR A 10 -3.282 9.295 -7.811 1.00 0.01 N ATOM 138 CA TYR A 10 -2.744 10.534 -8.361 1.00 22.34 C ATOM 139 C TYR A 10 -1.644 10.246 -9.378 1.00 73.33 C ATOM 140 O TYR A 10 -0.834 11.117 -9.697 1.00 13.00 O ATOM 141 CB TYR A 10 -2.197 11.419 -7.239 1.00 71.32 C ATOM 142 CG TYR A 10 -1.962 10.677 -5.943 1.00 1.13 C ATOM 143 CD1 TYR A 10 -1.393 9.409 -5.938 1.00 55.12 C ATOM 144 CD2 TYR A 10 -2.309 11.244 -4.722 1.00 62.44 C ATOM 145 CE1 TYR A 10 -1.177 8.727 -4.756 1.00 53.43 C ATOM 146 CE2 TYR A 10 -2.095 10.570 -3.536 1.00 21.14 C ATOM 147 CZ TYR A 10 -1.529 9.312 -3.558 1.00 12.14 C ATOM 148 OH TYR A 10 -1.316 8.637 -2.378 1.00 2.24 O ATOM 0 H TYR A 10 -2.575 8.614 -7.535 1.00 0.01 H new ATOM 0 HA TYR A 10 -3.554 11.059 -8.867 1.00 22.34 H new ATOM 0 HB2 TYR A 10 -1.259 11.868 -7.566 1.00 71.32 H new ATOM 0 HB3 TYR A 10 -2.896 12.236 -7.059 1.00 71.32 H new ATOM 0 HD1 TYR A 10 -1.115 8.949 -6.875 1.00 55.12 H new ATOM 0 HD2 TYR A 10 -2.753 12.228 -4.701 1.00 62.44 H new ATOM 0 HE1 TYR A 10 -0.735 7.742 -4.770 1.00 53.43 H new ATOM 0 HE2 TYR A 10 -2.369 11.025 -2.596 1.00 21.14 H new ATOM 0 HH TYR A 10 -1.989 7.932 -2.278 1.00 2.24 H new ATOM 158 N CYS A 11 -1.623 9.018 -9.885 1.00 32.12 N ATOM 159 CA CYS A 11 -0.624 8.613 -10.867 1.00 4.01 C ATOM 160 C CYS A 11 -1.283 7.957 -12.076 1.00 14.35 C ATOM 161 O CYS A 11 -1.769 8.640 -12.978 1.00 11.14 O ATOM 162 CB CYS A 11 0.382 7.650 -10.234 1.00 60.14 C ATOM 163 SG CYS A 11 1.622 8.456 -9.193 1.00 74.44 S ATOM 0 H CYS A 11 -2.287 8.286 -9.632 1.00 32.12 H new ATOM 0 HA CYS A 11 -0.099 9.507 -11.204 1.00 4.01 H new ATOM 0 HB2 CYS A 11 -0.160 6.918 -9.635 1.00 60.14 H new ATOM 0 HB3 CYS A 11 0.890 7.100 -11.026 1.00 60.14 H new ATOM 0 HG CYS A 11 2.425 7.560 -8.702 1.00 74.44 H new ATOM 169 N PHE A 12 -1.296 6.628 -12.088 1.00 3.51 N ATOM 170 CA PHE A 12 -1.893 5.880 -13.187 1.00 74.33 C ATOM 171 C PHE A 12 -3.300 6.387 -13.490 1.00 13.25 C ATOM 172 O PHE A 12 -3.849 6.126 -14.561 1.00 32.13 O ATOM 173 CB PHE A 12 -1.938 4.388 -12.851 1.00 75.31 C ATOM 174 CG PHE A 12 -2.955 4.040 -11.801 1.00 51.25 C ATOM 175 CD1 PHE A 12 -3.078 4.809 -10.655 1.00 64.04 C ATOM 176 CD2 PHE A 12 -3.788 2.944 -11.961 1.00 1.32 C ATOM 177 CE1 PHE A 12 -4.012 4.492 -9.688 1.00 14.23 C ATOM 178 CE2 PHE A 12 -4.725 2.623 -10.997 1.00 23.12 C ATOM 179 CZ PHE A 12 -4.836 3.397 -9.858 1.00 53.03 C ATOM 0 H PHE A 12 -0.900 6.047 -11.349 1.00 3.51 H new ATOM 0 HA PHE A 12 -1.274 6.028 -14.072 1.00 74.33 H new ATOM 0 HB2 PHE A 12 -2.158 3.826 -13.759 1.00 75.31 H new ATOM 0 HB3 PHE A 12 -0.952 4.071 -12.510 1.00 75.31 H new ATOM 0 HD1 PHE A 12 -2.436 5.666 -10.516 1.00 64.04 H new ATOM 0 HD2 PHE A 12 -3.704 2.334 -12.848 1.00 1.32 H new ATOM 0 HE1 PHE A 12 -4.098 5.100 -8.800 1.00 14.23 H new ATOM 0 HE2 PHE A 12 -5.370 1.768 -11.134 1.00 23.12 H new ATOM 0 HZ PHE A 12 -5.566 3.146 -9.102 1.00 53.03 H new ATOM 189 N CYS A 13 -3.878 7.113 -12.539 1.00 22.25 N ATOM 190 CA CYS A 13 -5.222 7.656 -12.701 1.00 45.43 C ATOM 191 C CYS A 13 -5.173 9.159 -12.959 1.00 63.21 C ATOM 192 O CYS A 13 -6.151 9.753 -13.412 1.00 13.34 O ATOM 193 CB CYS A 13 -6.065 7.367 -11.459 1.00 11.01 C ATOM 194 SG CYS A 13 -6.710 5.680 -11.381 1.00 73.33 S ATOM 0 H CYS A 13 -3.437 7.339 -11.648 1.00 22.25 H new ATOM 0 HA CYS A 13 -5.681 7.172 -13.563 1.00 45.43 H new ATOM 0 HB2 CYS A 13 -5.461 7.555 -10.571 1.00 11.01 H new ATOM 0 HB3 CYS A 13 -6.901 8.066 -11.430 1.00 11.01 H new ATOM 0 HG CYS A 13 -5.913 4.943 -10.666 1.00 73.33 H new ATOM 200 N ASP A 14 -4.028 9.767 -12.667 1.00 34.12 N ATOM 201 CA ASP A 14 -3.852 11.201 -12.866 1.00 63.33 C ATOM 202 C ASP A 14 -2.651 11.480 -13.765 1.00 52.40 C ATOM 203 O ASP A 14 -2.762 12.196 -14.760 1.00 3.31 O ATOM 204 CB ASP A 14 -3.673 11.906 -11.521 1.00 41.21 C ATOM 205 CG ASP A 14 -4.904 12.690 -11.110 1.00 43.45 C ATOM 206 OD1 ASP A 14 -5.066 13.833 -11.588 1.00 74.12 O ATOM 207 OD2 ASP A 14 -5.705 12.161 -10.312 1.00 44.21 O ATOM 0 H ASP A 14 -3.208 9.289 -12.292 1.00 34.12 H new ATOM 0 HA ASP A 14 -4.747 11.589 -13.353 1.00 63.33 H new ATOM 0 HB2 ASP A 14 -3.444 11.166 -10.754 1.00 41.21 H new ATOM 0 HB3 ASP A 14 -2.819 12.580 -11.578 1.00 41.21 H new ATOM 212 N ALA A 15 -1.505 10.912 -13.407 1.00 21.44 N ATOM 213 CA ALA A 15 -0.284 11.099 -14.181 1.00 32.12 C ATOM 214 C ALA A 15 -0.569 11.042 -15.678 1.00 15.42 C ATOM 215 O ALA A 15 -0.127 11.905 -16.436 1.00 30.14 O ATOM 216 CB ALA A 15 0.750 10.050 -13.799 1.00 35.04 C ATOM 0 H ALA A 15 -1.396 10.318 -12.585 1.00 21.44 H new ATOM 0 HA ALA A 15 0.115 12.087 -13.950 1.00 32.12 H new ATOM 0 HB1 ALA A 15 1.656 10.202 -14.385 1.00 35.04 H new ATOM 0 HB2 ALA A 15 0.984 10.140 -12.738 1.00 35.04 H new ATOM 0 HB3 ALA A 15 0.351 9.056 -14.000 1.00 35.04 H new ATOM 222 N GLU A 16 -1.310 10.021 -16.096 1.00 55.02 N ATOM 223 CA GLU A 16 -1.653 9.852 -17.504 1.00 4.54 C ATOM 224 C GLU A 16 -2.983 10.527 -17.825 1.00 34.34 C ATOM 225 O GLU A 16 -3.254 10.875 -18.973 1.00 64.11 O ATOM 226 CB GLU A 16 -1.722 8.366 -17.860 1.00 15.11 C ATOM 227 CG GLU A 16 -1.386 8.072 -19.312 1.00 61.21 C ATOM 228 CD GLU A 16 -2.520 7.382 -20.046 1.00 23.15 C ATOM 229 OE1 GLU A 16 -2.807 6.210 -19.724 1.00 65.54 O ATOM 230 OE2 GLU A 16 -3.120 8.013 -20.940 1.00 44.41 O ATOM 0 H GLU A 16 -1.684 9.299 -15.481 1.00 55.02 H new ATOM 0 HA GLU A 16 -0.873 10.325 -18.101 1.00 4.54 H new ATOM 0 HB2 GLU A 16 -1.035 7.815 -17.218 1.00 15.11 H new ATOM 0 HB3 GLU A 16 -2.725 7.996 -17.646 1.00 15.11 H new ATOM 0 HG2 GLU A 16 -1.144 9.005 -19.821 1.00 61.21 H new ATOM 0 HG3 GLU A 16 -0.496 7.445 -19.355 1.00 61.21 H new