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+ 179:sc= -0.33 (180deg=-0.362) USER MOD Single : A 2 TYR OH : rot -121:sc= 1.2 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -75:sc= 0.411 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.394 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.506 0.285 0.157 1.00 51.45 N ATOM 2 CA VAL A 1 2.303 0.330 -1.063 1.00 64.32 C ATOM 3 C VAL A 1 1.486 0.862 -2.235 1.00 62.31 C ATOM 4 O VAL A 1 2.039 1.259 -3.261 1.00 52.31 O ATOM 5 CB VAL A 1 2.853 -1.063 -1.425 1.00 44.31 C ATOM 6 CG1 VAL A 1 1.719 -2.003 -1.803 1.00 22.32 C ATOM 7 CG2 VAL A 1 3.868 -0.958 -2.554 1.00 10.43 C ATOM 0 H1 VAL A 1 2.082 -0.097 0.934 1.00 51.45 H new ATOM 0 H2 VAL A 1 1.189 1.245 0.400 1.00 51.45 H new ATOM 0 H3 VAL A 1 0.677 -0.326 0.008 1.00 51.45 H new ATOM 0 HA VAL A 1 3.138 1.004 -0.871 1.00 64.32 H new ATOM 0 HB VAL A 1 3.357 -1.474 -0.550 1.00 44.31 H new ATOM 0 HG11 VAL A 1 2.127 -2.982 -2.056 1.00 22.32 H new ATOM 0 HG12 VAL A 1 1.033 -2.102 -0.962 1.00 22.32 H new ATOM 0 HG13 VAL A 1 1.184 -1.600 -2.663 1.00 22.32 H new ATOM 0 HG21 VAL A 1 4.246 -1.951 -2.797 1.00 10.43 H new ATOM 0 HG22 VAL A 1 3.390 -0.526 -3.434 1.00 10.43 H new ATOM 0 HG23 VAL A 1 4.695 -0.321 -2.241 1.00 10.43 H new ATOM 17 N TYR A 2 0.168 0.866 -2.076 1.00 14.54 N ATOM 18 CA TYR A 2 -0.727 1.348 -3.121 1.00 51.04 C ATOM 19 C TYR A 2 -1.572 2.516 -2.621 1.00 21.43 C ATOM 20 O TYR A 2 -2.798 2.439 -2.540 1.00 70.41 O ATOM 21 CB TYR A 2 -1.636 0.217 -3.605 1.00 30.21 C ATOM 22 CG TYR A 2 -2.132 0.402 -5.021 1.00 60.12 C ATOM 23 CD1 TYR A 2 -1.397 -0.067 -6.103 1.00 20.42 C ATOM 24 CD2 TYR A 2 -3.337 1.045 -5.278 1.00 5.54 C ATOM 25 CE1 TYR A 2 -1.846 0.100 -7.398 1.00 50.33 C ATOM 26 CE2 TYR A 2 -3.794 1.216 -6.570 1.00 11.41 C ATOM 27 CZ TYR A 2 -3.045 0.743 -7.627 1.00 31.52 C ATOM 28 OH TYR A 2 -3.497 0.910 -8.916 1.00 4.32 O ATOM 0 H TYR A 2 -0.305 0.541 -1.233 1.00 14.54 H new ATOM 0 HA TYR A 2 -0.116 1.696 -3.954 1.00 51.04 H new ATOM 0 HB2 TYR A 2 -1.094 -0.727 -3.539 1.00 30.21 H new ATOM 0 HB3 TYR A 2 -2.493 0.140 -2.936 1.00 30.21 H new ATOM 0 HD1 TYR A 2 -0.458 -0.571 -5.928 1.00 20.42 H new ATOM 0 HD2 TYR A 2 -3.926 1.417 -4.453 1.00 5.54 H new ATOM 0 HE1 TYR A 2 -1.262 -0.271 -8.227 1.00 50.33 H new ATOM 0 HE2 TYR A 2 -4.733 1.718 -6.752 1.00 11.41 H new ATOM 0 HH TYR A 2 -3.609 1.866 -9.102 1.00 4.32 H new ATOM 38 N PRO A 3 -0.901 3.625 -2.276 1.00 71.21 N ATOM 39 CA PRO A 3 -1.569 4.831 -1.778 1.00 41.23 C ATOM 40 C PRO A 3 -2.375 5.537 -2.863 1.00 44.43 C ATOM 41 O PRO A 3 -2.952 6.600 -2.630 1.00 23.51 O ATOM 42 CB PRO A 3 -0.407 5.714 -1.315 1.00 33.22 C ATOM 43 CG PRO A 3 0.759 5.261 -2.124 1.00 31.24 C ATOM 44 CD PRO A 3 0.561 3.787 -2.347 1.00 32.05 C ATOM 0 HA PRO A 3 -2.289 4.603 -0.992 1.00 41.23 H new ATOM 0 HB2 PRO A 3 -0.620 6.769 -1.484 1.00 33.22 H new ATOM 0 HB3 PRO A 3 -0.219 5.594 -0.248 1.00 33.22 H new ATOM 0 HG2 PRO A 3 0.807 5.796 -3.072 1.00 31.24 H new ATOM 0 HG3 PRO A 3 1.696 5.454 -1.601 1.00 31.24 H new ATOM 0 HD2 PRO A 3 0.954 3.470 -3.313 1.00 32.05 H new ATOM 0 HD3 PRO A 3 1.069 3.194 -1.586 1.00 32.05 H new ATOM 52 N PHE A 4 -2.410 4.941 -4.050 1.00 72.23 N ATOM 53 CA PHE A 4 -3.145 5.513 -5.172 1.00 13.40 C ATOM 54 C PHE A 4 -4.647 5.500 -4.902 1.00 0.02 C ATOM 55 O PHE A 4 -5.139 6.225 -4.038 1.00 53.21 O ATOM 56 CB PHE A 4 -2.840 4.741 -6.457 1.00 21.10 C ATOM 57 CG PHE A 4 -1.371 4.558 -6.712 1.00 30.23 C ATOM 58 CD1 PHE A 4 -0.675 3.521 -6.113 1.00 24.54 C ATOM 59 CD2 PHE A 4 -0.687 5.423 -7.551 1.00 22.45 C ATOM 60 CE1 PHE A 4 0.677 3.350 -6.345 1.00 2.53 C ATOM 61 CE2 PHE A 4 0.665 5.257 -7.787 1.00 10.22 C ATOM 62 CZ PHE A 4 1.348 4.219 -7.184 1.00 15.02 C ATOM 0 H PHE A 4 -1.938 4.062 -4.260 1.00 72.23 H new ATOM 0 HA PHE A 4 -2.824 6.548 -5.294 1.00 13.40 H new ATOM 0 HB2 PHE A 4 -3.316 3.762 -6.405 1.00 21.10 H new ATOM 0 HB3 PHE A 4 -3.285 5.267 -7.302 1.00 21.10 H new ATOM 0 HD1 PHE A 4 -1.195 2.838 -5.457 1.00 24.54 H new ATOM 0 HD2 PHE A 4 -1.216 6.236 -8.026 1.00 22.45 H new ATOM 0 HE1 PHE A 4 1.208 2.538 -5.871 1.00 2.53 H new ATOM 0 HE2 PHE A 4 1.187 5.939 -8.442 1.00 10.22 H new ATOM 0 HZ PHE A 4 2.404 4.087 -7.368 1.00 15.02 H new ATOM 72 N MET A 5 -5.369 4.670 -5.648 1.00 1.13 N ATOM 73 CA MET A 5 -6.814 4.561 -5.489 1.00 14.45 C ATOM 74 C MET A 5 -7.202 4.578 -4.013 1.00 63.12 C ATOM 75 O MET A 5 -8.233 5.136 -3.639 1.00 41.51 O ATOM 76 CB MET A 5 -7.327 3.279 -6.148 1.00 4.41 C ATOM 77 CG MET A 5 -8.151 3.528 -7.401 1.00 30.14 C ATOM 78 SD MET A 5 -9.175 2.114 -7.850 1.00 70.51 S ATOM 79 CE MET A 5 -10.595 2.373 -6.790 1.00 53.32 C ATOM 0 H MET A 5 -4.977 4.063 -6.368 1.00 1.13 H new ATOM 0 HA MET A 5 -7.273 5.421 -5.977 1.00 14.45 H new ATOM 0 HB2 MET A 5 -6.477 2.645 -6.402 1.00 4.41 H new ATOM 0 HB3 MET A 5 -7.932 2.727 -5.429 1.00 4.41 H new ATOM 0 HG2 MET A 5 -8.788 4.398 -7.245 1.00 30.14 H new ATOM 0 HG3 MET A 5 -7.483 3.766 -8.229 1.00 30.14 H new ATOM 0 HE1 MET A 5 -11.321 1.576 -6.953 1.00 53.32 H new ATOM 0 HE2 MET A 5 -10.277 2.367 -5.747 1.00 53.32 H new ATOM 0 HE3 MET A 5 -11.053 3.334 -7.024 1.00 53.32 H new ATOM 89 N TRP A 6 -6.370 3.963 -3.181 1.00 65.41 N ATOM 90 CA TRP A 6 -6.626 3.907 -1.746 1.00 71.23 C ATOM 91 C TRP A 6 -7.156 5.242 -1.236 1.00 3.33 C ATOM 92 O TRP A 6 -8.343 5.379 -0.943 1.00 42.12 O ATOM 93 CB TRP A 6 -5.349 3.529 -0.993 1.00 74.15 C ATOM 94 CG TRP A 6 -5.414 2.173 -0.358 1.00 42.01 C ATOM 95 CD1 TRP A 6 -4.868 1.017 -0.837 1.00 60.45 C ATOM 96 CD2 TRP A 6 -6.062 1.833 0.872 1.00 13.13 C ATOM 97 NE1 TRP A 6 -5.138 -0.022 0.021 1.00 52.12 N ATOM 98 CE2 TRP A 6 -5.869 0.453 1.078 1.00 44.02 C ATOM 99 CE3 TRP A 6 -6.786 2.560 1.821 1.00 3.32 C ATOM 100 CZ2 TRP A 6 -6.374 -0.211 2.192 1.00 22.42 C ATOM 101 CZ3 TRP A 6 -7.287 1.899 2.927 1.00 43.34 C ATOM 102 CH2 TRP A 6 -7.078 0.525 3.105 1.00 14.22 C ATOM 0 H TRP A 6 -5.512 3.496 -3.475 1.00 65.41 H new ATOM 0 HA TRP A 6 -7.384 3.144 -1.567 1.00 71.23 H new ATOM 0 HB2 TRP A 6 -4.506 3.559 -1.683 1.00 74.15 H new ATOM 0 HB3 TRP A 6 -5.156 4.275 -0.222 1.00 74.15 H new ATOM 0 HD1 TRP A 6 -4.306 0.932 -1.755 1.00 60.45 H new ATOM 0 HE1 TRP A 6 -4.842 -0.990 -0.108 1.00 52.12 H new ATOM 0 HE3 TRP A 6 -6.951 3.620 1.693 1.00 3.32 H new ATOM 0 HZ2 TRP A 6 -6.216 -1.270 2.331 1.00 22.42 H new ATOM 0 HZ3 TRP A 6 -7.849 2.451 3.666 1.00 43.34 H new ATOM 0 HH2 TRP A 6 -7.481 0.037 3.980 1.00 14.22 H new ATOM 113 N GLY A 7 -6.267 6.226 -1.131 1.00 70.21 N ATOM 114 CA GLY A 7 -6.665 7.538 -0.656 1.00 31.25 C ATOM 115 C GLY A 7 -6.934 8.508 -1.789 1.00 1.25 C ATOM 116 O GLY A 7 -7.350 9.643 -1.558 1.00 22.20 O ATOM 0 H GLY A 7 -5.279 6.137 -1.367 1.00 70.21 H new ATOM 0 HA2 GLY A 7 -7.561 7.443 -0.043 1.00 31.25 H new ATOM 0 HA3 GLY A 7 -5.882 7.942 -0.014 1.00 31.25 H new ATOM 120 N GLY A 8 -6.694 8.062 -3.018 1.00 31.31 N ATOM 121 CA GLY A 8 -6.917 8.912 -4.173 1.00 2.14 C ATOM 122 C GLY A 8 -5.810 8.795 -5.201 1.00 65.01 C ATOM 123 O GLY A 8 -4.799 9.493 -5.117 1.00 74.25 O ATOM 0 H GLY A 8 -6.349 7.127 -3.235 1.00 31.31 H new ATOM 0 HA2 GLY A 8 -7.868 8.648 -4.636 1.00 2.14 H new ATOM 0 HA3 GLY A 8 -6.998 9.949 -3.847 1.00 2.14 H new ATOM 127 N ALA A 9 -5.998 7.909 -6.173 1.00 74.23 N ATOM 128 CA ALA A 9 -5.008 7.703 -7.222 1.00 65.03 C ATOM 129 C ALA A 9 -4.567 9.031 -7.830 1.00 20.44 C ATOM 130 O ALA A 9 -5.397 9.860 -8.202 1.00 33.10 O ATOM 131 CB ALA A 9 -5.564 6.786 -8.301 1.00 60.32 C ATOM 0 H ALA A 9 -6.828 7.322 -6.256 1.00 74.23 H new ATOM 0 HA ALA A 9 -4.134 7.230 -6.774 1.00 65.03 H new ATOM 0 HB1 ALA A 9 -4.813 6.641 -9.078 1.00 60.32 H new ATOM 0 HB2 ALA A 9 -5.822 5.822 -7.862 1.00 60.32 H new ATOM 0 HB3 ALA A 9 -6.456 7.236 -8.737 1.00 60.32 H new ATOM 137 N TYR A 10 -3.257 9.226 -7.926 1.00 24.31 N ATOM 138 CA TYR A 10 -2.706 10.454 -8.485 1.00 40.52 C ATOM 139 C TYR A 10 -1.587 10.148 -9.476 1.00 1.40 C ATOM 140 O TYR A 10 -0.770 11.013 -9.793 1.00 45.50 O ATOM 141 CB TYR A 10 -2.180 11.357 -7.368 1.00 54.40 C ATOM 142 CG TYR A 10 -1.974 10.638 -6.054 1.00 71.34 C ATOM 143 CD1 TYR A 10 -1.408 9.369 -6.016 1.00 40.33 C ATOM 144 CD2 TYR A 10 -2.346 11.225 -4.852 1.00 11.33 C ATOM 145 CE1 TYR A 10 -1.218 8.708 -4.819 1.00 32.55 C ATOM 146 CE2 TYR A 10 -2.159 10.572 -3.649 1.00 63.32 C ATOM 147 CZ TYR A 10 -1.595 9.313 -3.638 1.00 23.02 C ATOM 148 OH TYR A 10 -1.408 8.658 -2.442 1.00 63.12 O ATOM 0 H TYR A 10 -2.557 8.549 -7.624 1.00 24.31 H new ATOM 0 HA TYR A 10 -3.505 10.972 -9.016 1.00 40.52 H new ATOM 0 HB2 TYR A 10 -1.234 11.798 -7.684 1.00 54.40 H new ATOM 0 HB3 TYR A 10 -2.880 12.179 -7.217 1.00 54.40 H new ATOM 0 HD1 TYR A 10 -1.112 8.892 -6.939 1.00 40.33 H new ATOM 0 HD2 TYR A 10 -2.789 12.210 -4.858 1.00 11.33 H new ATOM 0 HE1 TYR A 10 -0.777 7.722 -4.807 1.00 32.55 H new ATOM 0 HE2 TYR A 10 -2.452 11.044 -2.723 1.00 63.32 H new ATOM 0 HH TYR A 10 -2.084 7.955 -2.345 1.00 63.12 H new ATOM 158 N CYS A 11 -1.557 8.912 -9.962 1.00 15.45 N ATOM 159 CA CYS A 11 -0.539 8.490 -10.917 1.00 12.23 C ATOM 160 C CYS A 11 -1.176 7.814 -12.127 1.00 3.32 C ATOM 161 O CYS A 11 -1.639 8.482 -13.052 1.00 23.02 O ATOM 162 CB CYS A 11 0.453 7.537 -10.248 1.00 51.23 C ATOM 163 SG CYS A 11 1.673 8.360 -9.198 1.00 20.24 S ATOM 0 H CYS A 11 -2.226 8.185 -9.710 1.00 15.45 H new ATOM 0 HA CYS A 11 -0.005 9.377 -11.258 1.00 12.23 H new ATOM 0 HB2 CYS A 11 -0.101 6.816 -9.647 1.00 51.23 H new ATOM 0 HB3 CYS A 11 0.976 6.973 -11.020 1.00 51.23 H new ATOM 0 HG CYS A 11 2.465 7.472 -8.675 1.00 20.24 H new ATOM 169 N PHE A 12 -1.194 6.486 -12.114 1.00 62.44 N ATOM 170 CA PHE A 12 -1.771 5.719 -13.212 1.00 71.41 C ATOM 171 C PHE A 12 -3.172 6.221 -13.549 1.00 43.34 C ATOM 172 O PHE A 12 -3.704 5.935 -14.622 1.00 70.24 O ATOM 173 CB PHE A 12 -1.823 4.232 -12.852 1.00 13.52 C ATOM 174 CG PHE A 12 -2.861 3.903 -11.817 1.00 23.31 C ATOM 175 CD1 PHE A 12 -3.006 4.691 -10.686 1.00 64.44 C ATOM 176 CD2 PHE A 12 -3.691 2.804 -11.974 1.00 43.44 C ATOM 177 CE1 PHE A 12 -3.959 4.390 -9.732 1.00 55.13 C ATOM 178 CE2 PHE A 12 -4.647 2.499 -11.024 1.00 4.31 C ATOM 179 CZ PHE A 12 -4.780 3.292 -9.901 1.00 13.41 C ATOM 0 H PHE A 12 -0.816 5.918 -11.356 1.00 62.44 H new ATOM 0 HA PHE A 12 -1.136 5.852 -14.088 1.00 71.41 H new ATOM 0 HB2 PHE A 12 -2.025 3.655 -13.754 1.00 13.52 H new ATOM 0 HB3 PHE A 12 -0.845 3.920 -12.486 1.00 13.52 H new ATOM 0 HD1 PHE A 12 -2.366 5.550 -10.549 1.00 64.44 H new ATOM 0 HD2 PHE A 12 -3.589 2.179 -12.849 1.00 43.44 H new ATOM 0 HE1 PHE A 12 -4.062 5.012 -8.855 1.00 55.13 H new ATOM 0 HE2 PHE A 12 -5.289 1.642 -11.159 1.00 4.31 H new ATOM 0 HZ PHE A 12 -5.525 3.054 -9.156 1.00 13.41 H new ATOM 189 N CYS A 13 -3.763 6.971 -12.626 1.00 4.31 N ATOM 190 CA CYS A 13 -5.102 7.513 -12.824 1.00 13.44 C ATOM 191 C CYS A 13 -5.047 9.011 -13.105 1.00 4.41 C ATOM 192 O CYS A 13 -6.016 9.600 -13.584 1.00 71.43 O ATOM 193 CB CYS A 13 -5.970 7.245 -11.593 1.00 52.23 C ATOM 194 SG CYS A 13 -6.617 5.559 -11.499 1.00 42.24 S ATOM 0 H CYS A 13 -3.336 7.218 -11.733 1.00 4.31 H new ATOM 0 HA CYS A 13 -5.544 7.016 -13.688 1.00 13.44 H new ATOM 0 HB2 CYS A 13 -5.384 7.448 -10.697 1.00 52.23 H new ATOM 0 HB3 CYS A 13 -6.806 7.944 -11.592 1.00 52.23 H new ATOM 0 HG CYS A 13 -5.823 4.829 -10.773 1.00 42.24 H new ATOM 200 N ASP A 14 -3.907 9.623 -12.802 1.00 62.22 N ATOM 201 CA ASP A 14 -3.724 11.053 -13.022 1.00 34.12 C ATOM 202 C ASP A 14 -2.505 11.317 -13.900 1.00 74.33 C ATOM 203 O ASP A 14 -2.592 12.028 -14.901 1.00 25.30 O ATOM 204 CB ASP A 14 -3.572 11.780 -11.685 1.00 53.51 C ATOM 205 CG ASP A 14 -4.813 12.566 -11.309 1.00 32.00 C ATOM 206 OD1 ASP A 14 -5.921 12.153 -11.711 1.00 62.02 O ATOM 207 OD2 ASP A 14 -4.677 13.594 -10.613 1.00 42.22 O ATOM 0 H ASP A 14 -3.096 9.151 -12.403 1.00 62.22 H new ATOM 0 HA ASP A 14 -4.607 11.433 -13.536 1.00 34.12 H new ATOM 0 HB2 ASP A 14 -3.355 11.053 -10.902 1.00 53.51 H new ATOM 0 HB3 ASP A 14 -2.719 12.457 -11.738 1.00 53.51 H new ATOM 212 N ALA A 15 -1.371 10.740 -13.518 1.00 61.30 N ATOM 213 CA ALA A 15 -0.135 10.912 -14.271 1.00 61.42 C ATOM 214 C ALA A 15 -0.383 10.783 -15.770 1.00 50.13 C ATOM 215 O ALA A 15 -0.008 11.660 -16.548 1.00 14.45 O ATOM 216 CB ALA A 15 0.905 9.898 -13.818 1.00 30.35 C ATOM 0 H ALA A 15 -1.283 10.149 -12.691 1.00 61.30 H new ATOM 0 HA ALA A 15 0.243 11.916 -14.076 1.00 61.42 H new ATOM 0 HB1 ALA A 15 1.823 10.038 -14.389 1.00 30.35 H new ATOM 0 HB2 ALA A 15 1.112 10.039 -12.757 1.00 30.35 H new ATOM 0 HB3 ALA A 15 0.526 8.889 -13.983 1.00 30.35 H new ATOM 222 N GLU A 16 -1.016 9.684 -16.169 1.00 1.03 N ATOM 223 CA GLU A 16 -1.312 9.441 -17.576 1.00 0.43 C ATOM 224 C GLU A 16 -2.540 10.232 -18.017 1.00 52.05 C ATOM 225 O GLU A 16 -2.714 10.518 -19.201 1.00 75.22 O ATOM 226 CB GLU A 16 -1.537 7.948 -17.822 1.00 53.23 C ATOM 227 CG GLU A 16 -1.173 7.502 -19.228 1.00 65.41 C ATOM 228 CD GLU A 16 -2.370 7.464 -20.157 1.00 52.14 C ATOM 229 OE1 GLU A 16 -3.400 6.872 -19.773 1.00 33.30 O ATOM 230 OE2 GLU A 16 -2.278 8.026 -21.268 1.00 44.44 O ATOM 0 H GLU A 16 -1.334 8.948 -15.538 1.00 1.03 H new ATOM 0 HA GLU A 16 -0.457 9.773 -18.164 1.00 0.43 H new ATOM 0 HB2 GLU A 16 -0.947 7.377 -17.105 1.00 53.23 H new ATOM 0 HB3 GLU A 16 -2.584 7.711 -17.634 1.00 53.23 H new ATOM 0 HG2 GLU A 16 -0.422 8.178 -19.637 1.00 65.41 H new ATOM 0 HG3 GLU A 16 -0.720 6.512 -19.185 1.00 65.41 H new