USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 PHE N :NH3+ -133:sc= 0.0587 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.842 -0.285 0.168 1.00 43.11 N ATOM 2 CA PHE A 1 2.549 -0.299 -1.107 1.00 43.34 C ATOM 3 C PHE A 1 1.603 -0.655 -2.250 1.00 71.11 C ATOM 4 O PHE A 1 0.442 -0.999 -2.025 1.00 54.04 O ATOM 5 CB PHE A 1 3.709 -1.296 -1.061 1.00 42.51 C ATOM 6 CG PHE A 1 3.431 -2.574 -1.799 1.00 51.20 C ATOM 7 CD1 PHE A 1 2.622 -3.550 -1.240 1.00 40.00 C ATOM 8 CD2 PHE A 1 3.979 -2.799 -3.052 1.00 34.34 C ATOM 9 CE1 PHE A 1 2.364 -4.727 -1.917 1.00 34.34 C ATOM 10 CE2 PHE A 1 3.723 -3.974 -3.733 1.00 64.30 C ATOM 11 CZ PHE A 1 2.916 -4.940 -3.164 1.00 70.03 C ATOM 0 H1 PHE A 1 2.090 0.578 0.693 1.00 43.11 H new ATOM 0 H2 PHE A 1 0.816 -0.303 -0.004 1.00 43.11 H new ATOM 0 H3 PHE A 1 2.115 -1.120 0.725 1.00 43.11 H new ATOM 0 HA PHE A 1 2.945 0.701 -1.285 1.00 43.34 H new ATOM 0 HB2 PHE A 1 4.597 -0.827 -1.484 1.00 42.51 H new ATOM 0 HB3 PHE A 1 3.936 -1.529 -0.021 1.00 42.51 H new ATOM 0 HD1 PHE A 1 2.188 -3.389 -0.264 1.00 40.00 H new ATOM 0 HD2 PHE A 1 4.613 -2.048 -3.501 1.00 34.34 H new ATOM 0 HE1 PHE A 1 1.731 -5.480 -1.471 1.00 34.34 H new ATOM 0 HE2 PHE A 1 4.154 -4.137 -4.710 1.00 64.30 H new ATOM 0 HZ PHE A 1 2.717 -5.860 -3.694 1.00 70.03 H new ATOM 21 N LEU A 2 2.107 -0.570 -3.476 1.00 62.11 N ATOM 22 CA LEU A 2 1.308 -0.883 -4.656 1.00 13.04 C ATOM 23 C LEU A 2 1.782 -2.178 -5.307 1.00 70.10 C ATOM 24 O LEU A 2 2.892 -2.267 -5.832 1.00 20.50 O ATOM 25 CB LEU A 2 1.380 0.265 -5.664 1.00 61.11 C ATOM 26 CG LEU A 2 0.232 1.274 -5.616 1.00 60.34 C ATOM 27 CD1 LEU A 2 0.730 2.666 -5.971 1.00 51.14 C ATOM 28 CD2 LEU A 2 -0.889 0.851 -6.555 1.00 21.33 C ATOM 0 H LEU A 2 3.066 -0.287 -3.679 1.00 62.11 H new ATOM 0 HA LEU A 2 0.273 -1.015 -4.339 1.00 13.04 H new ATOM 0 HB2 LEU A 2 2.316 0.802 -5.507 1.00 61.11 H new ATOM 0 HB3 LEU A 2 1.421 -0.161 -6.667 1.00 61.11 H new ATOM 0 HG LEU A 2 -0.162 1.300 -4.600 1.00 60.34 H new ATOM 0 HD11 LEU A 2 -0.101 3.371 -5.932 1.00 51.14 H new ATOM 0 HD12 LEU A 2 1.498 2.970 -5.260 1.00 51.14 H new ATOM 0 HD13 LEU A 2 1.150 2.657 -6.977 1.00 51.14 H new ATOM 0 HD21 LEU A 2 -1.698 1.580 -6.508 1.00 21.33 H new ATOM 0 HD22 LEU A 2 -0.508 0.796 -7.575 1.00 21.33 H new ATOM 0 HD23 LEU A 2 -1.265 -0.127 -6.255 1.00 21.33 H new ATOM 40 N PRO A 3 0.921 -3.206 -5.275 1.00 63.35 N ATOM 41 CA PRO A 3 1.229 -4.515 -5.861 1.00 2.42 C ATOM 42 C PRO A 3 1.274 -4.472 -7.384 1.00 44.24 C ATOM 43 O PRO A 3 1.513 -5.489 -8.037 1.00 41.45 O ATOM 44 CB PRO A 3 0.073 -5.397 -5.385 1.00 33.23 C ATOM 45 CG PRO A 3 -1.051 -4.450 -5.141 1.00 31.12 C ATOM 46 CD PRO A 3 -0.419 -3.171 -4.666 1.00 41.25 C ATOM 0 HA PRO A 3 2.212 -4.876 -5.558 1.00 2.42 H new ATOM 0 HB2 PRO A 3 -0.192 -6.141 -6.136 1.00 33.23 H new ATOM 0 HB3 PRO A 3 0.337 -5.940 -4.478 1.00 33.23 H new ATOM 0 HG2 PRO A 3 -1.628 -4.286 -6.051 1.00 31.12 H new ATOM 0 HG3 PRO A 3 -1.740 -4.846 -4.395 1.00 31.12 H new ATOM 0 HD2 PRO A 3 -0.985 -2.298 -4.991 1.00 41.25 H new ATOM 0 HD3 PRO A 3 -0.365 -3.129 -3.578 1.00 41.25 H new ATOM 54 N LEU A 4 1.044 -3.290 -7.945 1.00 44.14 N ATOM 55 CA LEU A 4 1.059 -3.114 -9.394 1.00 25.44 C ATOM 56 C LEU A 4 2.439 -2.676 -9.875 1.00 20.23 C ATOM 57 O LEU A 4 2.809 -2.910 -11.026 1.00 13.22 O ATOM 58 CB LEU A 4 0.009 -2.084 -9.813 1.00 64.22 C ATOM 59 CG LEU A 4 -1.421 -2.356 -9.347 1.00 13.10 C ATOM 60 CD1 LEU A 4 -2.373 -1.310 -9.907 1.00 22.02 C ATOM 61 CD2 LEU A 4 -1.860 -3.754 -9.759 1.00 10.32 C ATOM 0 H LEU A 4 0.845 -2.439 -7.419 1.00 44.14 H new ATOM 0 HA LEU A 4 0.822 -4.073 -9.855 1.00 25.44 H new ATOM 0 HB2 LEU A 4 0.314 -1.109 -9.434 1.00 64.22 H new ATOM 0 HB3 LEU A 4 0.009 -2.017 -10.901 1.00 64.22 H new ATOM 0 HG LEU A 4 -1.446 -2.295 -8.259 1.00 13.10 H new ATOM 0 HD11 LEU A 4 -3.386 -1.520 -9.565 1.00 22.02 H new ATOM 0 HD12 LEU A 4 -2.071 -0.321 -9.562 1.00 22.02 H new ATOM 0 HD13 LEU A 4 -2.345 -1.338 -10.996 1.00 22.02 H new ATOM 0 HD21 LEU A 4 -2.880 -3.930 -9.419 1.00 10.32 H new ATOM 0 HD22 LEU A 4 -1.819 -3.843 -10.845 1.00 10.32 H new ATOM 0 HD23 LEU A 4 -1.195 -4.491 -9.309 1.00 10.32 H new ATOM 73 N ILE A 5 3.196 -2.042 -8.986 1.00 21.34 N ATOM 74 CA ILE A 5 4.536 -1.575 -9.319 1.00 11.11 C ATOM 75 C ILE A 5 5.494 -2.745 -9.514 1.00 74.44 C ATOM 76 O ILE A 5 6.365 -2.710 -10.382 1.00 51.12 O ATOM 77 CB ILE A 5 5.096 -0.645 -8.226 1.00 72.13 C ATOM 78 CG1 ILE A 5 5.748 -1.466 -7.112 1.00 72.30 C ATOM 79 CG2 ILE A 5 3.991 0.237 -7.664 1.00 50.25 C ATOM 80 CD1 ILE A 5 6.159 -0.640 -5.914 1.00 1.32 C ATOM 0 H ILE A 5 2.904 -1.840 -8.030 1.00 21.34 H new ATOM 0 HA ILE A 5 4.452 -1.018 -10.252 1.00 11.11 H new ATOM 0 HB ILE A 5 5.856 -0.003 -8.671 1.00 72.13 H new ATOM 0 HG12 ILE A 5 5.053 -2.240 -6.788 1.00 72.30 H new ATOM 0 HG13 ILE A 5 6.626 -1.973 -7.512 1.00 72.30 H new ATOM 0 HG21 ILE A 5 4.402 0.888 -6.893 1.00 50.25 H new ATOM 0 HG22 ILE A 5 3.568 0.844 -8.464 1.00 50.25 H new ATOM 0 HG23 ILE A 5 3.210 -0.389 -7.232 1.00 50.25 H new ATOM 0 HD11 ILE A 5 6.614 -1.288 -5.164 1.00 1.32 H new ATOM 0 HD12 ILE A 5 6.879 0.118 -6.224 1.00 1.32 H new ATOM 0 HD13 ILE A 5 5.281 -0.154 -5.489 1.00 1.32 H new ATOM 92 N GLY A 6 5.324 -3.784 -8.701 1.00 43.15 N ATOM 93 CA GLY A 6 6.180 -4.952 -8.802 1.00 54.11 C ATOM 94 C GLY A 6 5.744 -5.896 -9.905 1.00 32.54 C ATOM 95 O GLY A 6 6.485 -6.804 -10.283 1.00 41.41 O ATOM 0 H GLY A 6 4.609 -3.837 -7.975 1.00 43.15 H new ATOM 0 HA2 GLY A 6 7.206 -4.632 -8.986 1.00 54.11 H new ATOM 0 HA3 GLY A 6 6.178 -5.484 -7.851 1.00 54.11 H new ATOM 99 N ARG A 7 4.537 -5.685 -10.420 1.00 63.02 N ATOM 100 CA ARG A 7 4.003 -6.527 -11.484 1.00 13.22 C ATOM 101 C ARG A 7 4.155 -5.849 -12.842 1.00 42.22 C ATOM 102 O ARG A 7 4.355 -6.512 -13.860 1.00 2.01 O ATOM 103 CB ARG A 7 2.529 -6.842 -11.222 1.00 31.03 C ATOM 104 CG ARG A 7 1.725 -7.092 -12.487 1.00 41.13 C ATOM 105 CD ARG A 7 1.070 -5.816 -12.992 1.00 43.24 C ATOM 106 NE ARG A 7 -0.303 -6.043 -13.434 1.00 60.13 N ATOM 107 CZ ARG A 7 -0.962 -5.217 -14.239 1.00 13.01 C ATOM 108 NH1 ARG A 7 -0.377 -4.115 -14.688 1.00 22.35 N ATOM 109 NH2 ARG A 7 -2.210 -5.493 -14.597 1.00 10.44 N ATOM 0 H ARG A 7 3.911 -4.939 -10.118 1.00 63.02 H new ATOM 0 HA ARG A 7 4.570 -7.458 -11.496 1.00 13.22 H new ATOM 0 HB2 ARG A 7 2.463 -7.720 -10.580 1.00 31.03 H new ATOM 0 HB3 ARG A 7 2.081 -6.013 -10.675 1.00 31.03 H new ATOM 0 HG2 ARG A 7 2.378 -7.498 -13.260 1.00 41.13 H new ATOM 0 HG3 ARG A 7 0.959 -7.842 -12.290 1.00 41.13 H new ATOM 0 HD2 ARG A 7 1.077 -5.067 -12.200 1.00 43.24 H new ATOM 0 HD3 ARG A 7 1.654 -5.411 -13.818 1.00 43.24 H new ATOM 0 HE ARG A 7 -0.782 -6.882 -13.107 1.00 60.13 H new ATOM 0 HH11 ARG A 7 0.582 -3.899 -14.415 1.00 22.35 H new ATOM 0 HH12 ARG A 7 -0.886 -3.483 -15.306 1.00 22.35 H new ATOM 0 HH21 ARG A 7 -2.664 -6.340 -14.254 1.00 10.44 H new ATOM 0 HH22 ARG A 7 -2.715 -4.858 -15.215 1.00 10.44 H new ATOM 123 N VAL A 8 4.059 -4.523 -12.850 1.00 74.04 N ATOM 124 CA VAL A 8 4.186 -3.755 -14.083 1.00 2.20 C ATOM 125 C VAL A 8 5.393 -4.213 -14.894 1.00 21.22 C ATOM 126 O VAL A 8 5.396 -4.134 -16.123 1.00 74.00 O ATOM 127 CB VAL A 8 4.318 -2.248 -13.794 1.00 2.31 C ATOM 128 CG1 VAL A 8 5.642 -1.950 -13.107 1.00 10.44 C ATOM 129 CG2 VAL A 8 4.183 -1.445 -15.079 1.00 73.21 C ATOM 0 H VAL A 8 3.894 -3.959 -12.017 1.00 74.04 H new ATOM 0 HA VAL A 8 3.277 -3.929 -14.659 1.00 2.20 H new ATOM 0 HB VAL A 8 3.512 -1.953 -13.122 1.00 2.31 H new ATOM 0 HG11 VAL A 8 5.717 -0.880 -12.911 1.00 10.44 H new ATOM 0 HG12 VAL A 8 5.694 -2.496 -12.165 1.00 10.44 H new ATOM 0 HG13 VAL A 8 6.464 -2.259 -13.752 1.00 10.44 H new ATOM 0 HG21 VAL A 8 4.279 -0.382 -14.856 1.00 73.21 H new ATOM 0 HG22 VAL A 8 4.966 -1.741 -15.777 1.00 73.21 H new ATOM 0 HG23 VAL A 8 3.207 -1.635 -15.526 1.00 73.21 H new ATOM 139 N LEU A 9 6.418 -4.693 -14.198 1.00 61.34 N ATOM 140 CA LEU A 9 7.633 -5.166 -14.854 1.00 12.05 C ATOM 141 C LEU A 9 7.307 -6.207 -15.920 1.00 54.40 C ATOM 142 O LEU A 9 7.861 -6.178 -17.019 1.00 33.51 O ATOM 143 CB LEU A 9 8.594 -5.760 -13.822 1.00 51.13 C ATOM 144 CG LEU A 9 9.408 -4.755 -13.006 1.00 54.12 C ATOM 145 CD1 LEU A 9 10.217 -3.852 -13.924 1.00 72.24 C ATOM 146 CD2 LEU A 9 8.493 -3.929 -12.113 1.00 45.42 C ATOM 0 H LEU A 9 6.432 -4.765 -13.181 1.00 61.34 H new ATOM 0 HA LEU A 9 8.110 -4.314 -15.339 1.00 12.05 H new ATOM 0 HB2 LEU A 9 8.018 -6.377 -13.132 1.00 51.13 H new ATOM 0 HB3 LEU A 9 9.287 -6.423 -14.340 1.00 51.13 H new ATOM 0 HG LEU A 9 10.101 -5.307 -12.371 1.00 54.12 H new ATOM 0 HD11 LEU A 9 10.790 -3.144 -13.325 1.00 72.24 H new ATOM 0 HD12 LEU A 9 10.899 -4.457 -14.521 1.00 72.24 H new ATOM 0 HD13 LEU A 9 9.543 -3.307 -14.585 1.00 72.24 H new ATOM 0 HD21 LEU A 9 9.089 -3.219 -11.539 1.00 45.42 H new ATOM 0 HD22 LEU A 9 7.776 -3.387 -12.729 1.00 45.42 H new ATOM 0 HD23 LEU A 9 7.958 -4.589 -11.430 1.00 45.42 H new ATOM 158 N SER A 10 6.402 -7.123 -15.589 1.00 4.33 N ATOM 159 CA SER A 10 6.003 -8.174 -16.517 1.00 41.44 C ATOM 160 C SER A 10 4.644 -7.864 -17.137 1.00 12.51 C ATOM 161 O SER A 10 4.360 -8.256 -18.268 1.00 4.40 O ATOM 162 CB SER A 10 5.954 -9.525 -15.801 1.00 53.43 C ATOM 163 OG SER A 10 6.660 -10.514 -16.530 1.00 31.13 O ATOM 0 H SER A 10 5.931 -7.158 -14.685 1.00 4.33 H new ATOM 0 HA SER A 10 6.744 -8.221 -17.315 1.00 41.44 H new ATOM 0 HB2 SER A 10 6.384 -9.428 -14.804 1.00 53.43 H new ATOM 0 HB3 SER A 10 4.917 -9.835 -15.672 1.00 53.43 H new ATOM 0 HG SER A 10 6.615 -11.368 -16.051 1.00 31.13 H new ATOM 169 N GLY A 11 3.805 -7.156 -16.385 1.00 45.15 N ATOM 170 CA GLY A 11 2.486 -6.805 -16.876 1.00 54.41 C ATOM 171 C GLY A 11 2.540 -5.853 -18.054 1.00 55.35 C ATOM 172 O GLY A 11 1.603 -5.788 -18.851 1.00 40.44 O ATOM 0 H GLY A 11 4.016 -6.820 -15.445 1.00 45.15 H new ATOM 0 HA2 GLY A 11 1.958 -7.712 -17.170 1.00 54.41 H new ATOM 0 HA3 GLY A 11 1.911 -6.349 -16.070 1.00 54.41 H new ATOM 176 N ILE A 12 3.637 -5.112 -18.165 1.00 11.33 N ATOM 177 CA ILE A 12 3.808 -4.158 -19.254 1.00 21.40 C ATOM 178 C ILE A 12 4.353 -4.843 -20.503 1.00 53.01 C ATOM 179 O ILE A 12 4.092 -4.409 -21.626 1.00 75.30 O ATOM 180 CB ILE A 12 4.757 -3.013 -18.855 1.00 52.54 C ATOM 181 CG1 ILE A 12 4.621 -1.845 -19.835 1.00 0.23 C ATOM 182 CG2 ILE A 12 6.195 -3.507 -18.809 1.00 33.34 C ATOM 183 CD1 ILE A 12 4.277 -0.532 -19.166 1.00 63.21 C ATOM 0 H ILE A 12 4.421 -5.154 -17.514 1.00 11.33 H new ATOM 0 HA ILE A 12 2.823 -3.744 -19.469 1.00 21.40 H new ATOM 0 HB ILE A 12 4.482 -2.663 -17.860 1.00 52.54 H new ATOM 0 HG12 ILE A 12 5.556 -1.730 -20.383 1.00 0.23 H new ATOM 0 HG13 ILE A 12 3.850 -2.084 -20.567 1.00 0.23 H new ATOM 0 HG21 ILE A 12 6.853 -2.686 -18.525 1.00 33.34 H new ATOM 0 HG22 ILE A 12 6.281 -4.310 -18.077 1.00 33.34 H new ATOM 0 HG23 ILE A 12 6.483 -3.880 -19.792 1.00 33.34 H new ATOM 0 HD11 ILE A 12 4.196 0.251 -19.920 1.00 63.21 H new ATOM 0 HD12 ILE A 12 3.327 -0.629 -18.641 1.00 63.21 H new ATOM 0 HD13 ILE A 12 5.060 -0.270 -18.454 1.00 63.21 H new ATOM 195 N LEU A 13 5.109 -5.916 -20.301 1.00 4.25 N ATOM 196 CA LEU A 13 5.690 -6.663 -21.411 1.00 21.13 C ATOM 197 C LEU A 13 4.623 -7.034 -22.435 1.00 55.21 C ATOM 198 O LEU A 13 4.780 -7.991 -23.193 1.00 23.25 O ATOM 199 CB LEU A 13 6.379 -7.928 -20.895 1.00 42.30 C ATOM 200 CG LEU A 13 7.780 -8.201 -21.445 1.00 14.31 C ATOM 201 CD1 LEU A 13 8.803 -7.303 -20.768 1.00 43.51 C ATOM 202 CD2 LEU A 13 8.148 -9.666 -21.261 1.00 45.42 C ATOM 0 H LEU A 13 5.334 -6.289 -19.379 1.00 4.25 H new ATOM 0 HA LEU A 13 6.429 -6.027 -21.898 1.00 21.13 H new ATOM 0 HB2 LEU A 13 6.443 -7.866 -19.809 1.00 42.30 H new ATOM 0 HB3 LEU A 13 5.746 -8.784 -21.129 1.00 42.30 H new ATOM 0 HG LEU A 13 7.781 -7.978 -22.512 1.00 14.31 H new ATOM 0 HD11 LEU A 13 9.794 -7.511 -21.172 1.00 43.51 H new ATOM 0 HD12 LEU A 13 8.549 -6.259 -20.951 1.00 43.51 H new ATOM 0 HD13 LEU A 13 8.801 -7.494 -19.695 1.00 43.51 H new ATOM 0 HD21 LEU A 13 9.148 -9.843 -21.658 1.00 45.42 H new ATOM 0 HD22 LEU A 13 8.129 -9.915 -20.200 1.00 45.42 H new ATOM 0 HD23 LEU A 13 7.431 -10.291 -21.793 1.00 45.42 H new TER 214 LEU A 13