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+ -141:sc= 0.0543 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.835 -0.353 0.198 1.00 54.44 N ATOM 2 CA PHE A 1 2.554 -0.355 -1.071 1.00 25.24 C ATOM 3 C PHE A 1 1.612 -0.664 -2.230 1.00 50.33 C ATOM 4 O PHE A 1 0.440 -0.981 -2.025 1.00 73.41 O ATOM 5 CB PHE A 1 3.690 -1.380 -1.035 1.00 32.32 C ATOM 6 CG PHE A 1 3.387 -2.637 -1.799 1.00 32.41 C ATOM 7 CD1 PHE A 1 2.550 -3.604 -1.265 1.00 13.33 C ATOM 8 CD2 PHE A 1 3.938 -2.853 -3.052 1.00 5.55 C ATOM 9 CE1 PHE A 1 2.270 -4.762 -1.965 1.00 51.45 C ATOM 10 CE2 PHE A 1 3.662 -4.008 -3.757 1.00 70.42 C ATOM 11 CZ PHE A 1 2.826 -4.964 -3.214 1.00 13.33 C ATOM 0 H1 PHE A 1 2.195 0.415 0.800 1.00 54.44 H new ATOM 0 H2 PHE A 1 0.820 -0.208 0.022 1.00 54.44 H new ATOM 0 H3 PHE A 1 1.976 -1.265 0.678 1.00 54.44 H new ATOM 0 HA PHE A 1 2.974 0.639 -1.224 1.00 25.24 H new ATOM 0 HB2 PHE A 1 4.592 -0.925 -1.443 1.00 32.32 H new ATOM 0 HB3 PHE A 1 3.904 -1.637 0.002 1.00 32.32 H new ATOM 0 HD1 PHE A 1 2.111 -3.451 -0.290 1.00 13.33 H new ATOM 0 HD2 PHE A 1 4.591 -2.109 -3.483 1.00 5.55 H new ATOM 0 HE1 PHE A 1 1.617 -5.508 -1.537 1.00 51.45 H new ATOM 0 HE2 PHE A 1 4.099 -4.164 -4.732 1.00 70.42 H new ATOM 0 HZ PHE A 1 2.607 -5.867 -3.764 1.00 13.33 H new ATOM 21 N LEU A 2 2.132 -0.567 -3.449 1.00 30.31 N ATOM 22 CA LEU A 2 1.338 -0.835 -4.643 1.00 71.30 C ATOM 23 C LEU A 2 1.784 -2.131 -5.314 1.00 13.41 C ATOM 24 O LEU A 2 2.895 -2.240 -5.832 1.00 3.33 O ATOM 25 CB LEU A 2 1.454 0.329 -5.628 1.00 72.04 C ATOM 26 CG LEU A 2 0.332 1.367 -5.576 1.00 72.54 C ATOM 27 CD1 LEU A 2 0.841 2.726 -6.028 1.00 50.42 C ATOM 28 CD2 LEU A 2 -0.844 0.923 -6.434 1.00 55.52 C ATOM 0 H LEU A 2 3.100 -0.305 -3.636 1.00 30.31 H new ATOM 0 HA LEU A 2 0.297 -0.944 -4.340 1.00 71.30 H new ATOM 0 HB2 LEU A 2 2.401 0.838 -5.448 1.00 72.04 H new ATOM 0 HB3 LEU A 2 1.498 -0.079 -6.638 1.00 72.04 H new ATOM 0 HG LEU A 2 -0.009 1.455 -4.544 1.00 72.54 H new ATOM 0 HD11 LEU A 2 0.029 3.452 -5.984 1.00 50.42 H new ATOM 0 HD12 LEU A 2 1.651 3.048 -5.373 1.00 50.42 H new ATOM 0 HD13 LEU A 2 1.209 2.655 -7.051 1.00 50.42 H new ATOM 0 HD21 LEU A 2 -1.633 1.673 -6.386 1.00 55.52 H new ATOM 0 HD22 LEU A 2 -0.517 0.806 -7.467 1.00 55.52 H new ATOM 0 HD23 LEU A 2 -1.225 -0.029 -6.064 1.00 55.52 H new ATOM 40 N PRO A 3 0.896 -3.136 -5.308 1.00 23.34 N ATOM 41 CA PRO A 3 1.175 -4.442 -5.914 1.00 52.40 C ATOM 42 C PRO A 3 1.234 -4.373 -7.436 1.00 53.12 C ATOM 43 O PRO A 3 1.453 -5.383 -8.106 1.00 31.55 O ATOM 44 CB PRO A 3 -0.008 -5.302 -5.463 1.00 11.11 C ATOM 45 CG PRO A 3 -1.109 -4.330 -5.211 1.00 21.33 C ATOM 46 CD PRO A 3 -0.448 -3.077 -4.709 1.00 4.44 C ATOM 0 HA PRO A 3 2.145 -4.834 -5.609 1.00 52.40 H new ATOM 0 HB2 PRO A 3 -0.286 -6.025 -6.229 1.00 11.11 H new ATOM 0 HB3 PRO A 3 0.234 -5.868 -4.563 1.00 11.11 H new ATOM 0 HG2 PRO A 3 -1.674 -4.135 -6.123 1.00 21.33 H new ATOM 0 HG3 PRO A 3 -1.814 -4.720 -4.477 1.00 21.33 H new ATOM 0 HD2 PRO A 3 -0.989 -2.184 -5.023 1.00 4.44 H new ATOM 0 HD3 PRO A 3 -0.402 -3.056 -3.620 1.00 4.44 H new ATOM 54 N LEU A 4 1.037 -3.176 -7.978 1.00 3.13 N ATOM 55 CA LEU A 4 1.069 -2.975 -9.422 1.00 73.13 C ATOM 56 C LEU A 4 2.464 -2.568 -9.885 1.00 70.23 C ATOM 57 O LEU A 4 2.836 -2.791 -11.038 1.00 34.21 O ATOM 58 CB LEU A 4 0.052 -1.908 -9.831 1.00 11.10 C ATOM 59 CG LEU A 4 -1.390 -2.149 -9.384 1.00 13.23 C ATOM 60 CD1 LEU A 4 -2.307 -1.065 -9.931 1.00 22.44 C ATOM 61 CD2 LEU A 4 -1.864 -3.525 -9.828 1.00 42.01 C ATOM 0 H LEU A 4 0.853 -2.330 -7.439 1.00 3.13 H new ATOM 0 HA LEU A 4 0.809 -3.919 -9.901 1.00 73.13 H new ATOM 0 HB2 LEU A 4 0.380 -0.949 -9.430 1.00 11.10 H new ATOM 0 HB3 LEU A 4 0.065 -1.820 -10.917 1.00 11.10 H new ATOM 0 HG LEU A 4 -1.423 -2.109 -8.295 1.00 13.23 H new ATOM 0 HD11 LEU A 4 -3.329 -1.253 -9.603 1.00 22.44 H new ATOM 0 HD12 LEU A 4 -1.981 -0.092 -9.563 1.00 22.44 H new ATOM 0 HD13 LEU A 4 -2.269 -1.072 -11.020 1.00 22.44 H new ATOM 0 HD21 LEU A 4 -2.892 -3.679 -9.501 1.00 42.01 H new ATOM 0 HD22 LEU A 4 -1.815 -3.594 -10.915 1.00 42.01 H new ATOM 0 HD23 LEU A 4 -1.225 -4.290 -9.387 1.00 42.01 H new ATOM 73 N ILE A 5 3.232 -1.973 -8.979 1.00 41.33 N ATOM 74 CA ILE A 5 4.587 -1.538 -9.294 1.00 63.23 C ATOM 75 C ILE A 5 5.514 -2.732 -9.499 1.00 12.01 C ATOM 76 O ILE A 5 6.390 -2.710 -10.362 1.00 22.20 O ATOM 77 CB ILE A 5 5.163 -0.640 -8.183 1.00 61.25 C ATOM 78 CG1 ILE A 5 5.784 -1.495 -7.077 1.00 34.33 C ATOM 79 CG2 ILE A 5 4.078 0.263 -7.617 1.00 11.11 C ATOM 80 CD1 ILE A 5 6.206 -0.698 -5.863 1.00 24.34 C ATOM 0 H ILE A 5 2.939 -1.781 -8.021 1.00 41.33 H new ATOM 0 HA ILE A 5 4.527 -0.964 -10.219 1.00 63.23 H new ATOM 0 HB ILE A 5 5.944 -0.012 -8.611 1.00 61.25 H new ATOM 0 HG12 ILE A 5 5.066 -2.256 -6.771 1.00 34.33 H new ATOM 0 HG13 ILE A 5 6.652 -2.019 -7.478 1.00 34.33 H new ATOM 0 HG21 ILE A 5 4.500 0.892 -6.833 1.00 11.11 H new ATOM 0 HG22 ILE A 5 3.678 0.893 -8.411 1.00 11.11 H new ATOM 0 HG23 ILE A 5 3.277 -0.348 -7.200 1.00 11.11 H new ATOM 0 HD11 ILE A 5 6.638 -1.368 -5.120 1.00 24.34 H new ATOM 0 HD12 ILE A 5 6.948 0.045 -6.156 1.00 24.34 H new ATOM 0 HD13 ILE A 5 5.337 -0.196 -5.438 1.00 24.34 H new ATOM 92 N GLY A 6 5.312 -3.775 -8.699 1.00 40.10 N ATOM 93 CA GLY A 6 6.136 -4.965 -8.809 1.00 52.52 C ATOM 94 C GLY A 6 5.677 -5.887 -9.921 1.00 52.44 C ATOM 95 O GLY A 6 6.394 -6.810 -10.307 1.00 1.11 O ATOM 0 H GLY A 6 4.593 -3.817 -7.977 1.00 40.10 H new ATOM 0 HA2 GLY A 6 7.170 -4.672 -8.988 1.00 52.52 H new ATOM 0 HA3 GLY A 6 6.117 -5.505 -7.862 1.00 52.52 H new ATOM 99 N ARG A 7 4.478 -5.638 -10.437 1.00 53.54 N ATOM 100 CA ARG A 7 3.923 -6.454 -11.510 1.00 32.52 C ATOM 101 C ARG A 7 4.097 -5.768 -12.862 1.00 34.34 C ATOM 102 O ARG A 7 4.280 -6.427 -13.885 1.00 65.11 O ATOM 103 CB ARG A 7 2.440 -6.732 -11.254 1.00 3.14 C ATOM 104 CG ARG A 7 1.630 -6.931 -12.524 1.00 34.13 C ATOM 105 CD ARG A 7 1.018 -5.625 -13.005 1.00 13.33 C ATOM 106 NE ARG A 7 -0.431 -5.724 -13.163 1.00 63.42 N ATOM 107 CZ ARG A 7 -1.019 -6.464 -14.097 1.00 44.22 C ATOM 108 NH1 ARG A 7 -0.286 -7.165 -14.951 1.00 43.11 N ATOM 109 NH2 ARG A 7 -2.342 -6.503 -14.178 1.00 35.42 N ATOM 0 H ARG A 7 3.872 -4.877 -10.129 1.00 53.54 H new ATOM 0 HA ARG A 7 4.465 -7.400 -11.530 1.00 32.52 H new ATOM 0 HB2 ARG A 7 2.348 -7.622 -10.631 1.00 3.14 H new ATOM 0 HB3 ARG A 7 2.016 -5.902 -10.689 1.00 3.14 H new ATOM 0 HG2 ARG A 7 2.270 -7.343 -13.304 1.00 34.13 H new ATOM 0 HG3 ARG A 7 0.840 -7.659 -12.342 1.00 34.13 H new ATOM 0 HD2 ARG A 7 1.252 -4.832 -12.295 1.00 13.33 H new ATOM 0 HD3 ARG A 7 1.468 -5.343 -13.957 1.00 13.33 H new ATOM 0 HE ARG A 7 -1.023 -5.197 -12.522 1.00 63.42 H new ATOM 0 HH11 ARG A 7 0.732 -7.137 -14.892 1.00 43.11 H new ATOM 0 HH12 ARG A 7 -0.740 -7.732 -15.667 1.00 43.11 H new ATOM 0 HH21 ARG A 7 -2.909 -5.965 -13.523 1.00 35.42 H new ATOM 0 HH22 ARG A 7 -2.793 -7.071 -14.895 1.00 35.42 H new ATOM 123 N VAL A 8 4.037 -4.440 -12.857 1.00 74.34 N ATOM 124 CA VAL A 8 4.188 -3.664 -14.083 1.00 31.45 C ATOM 125 C VAL A 8 5.385 -4.147 -14.894 1.00 54.14 C ATOM 126 O VAL A 8 5.392 -4.059 -16.123 1.00 54.30 O ATOM 127 CB VAL A 8 4.359 -2.164 -13.779 1.00 74.01 C ATOM 128 CG1 VAL A 8 5.686 -1.908 -13.082 1.00 11.22 C ATOM 129 CG2 VAL A 8 4.252 -1.347 -15.058 1.00 3.22 C ATOM 0 H VAL A 8 3.885 -3.879 -12.019 1.00 74.34 H new ATOM 0 HA VAL A 8 3.277 -3.808 -14.664 1.00 31.45 H new ATOM 0 HB VAL A 8 3.559 -1.853 -13.108 1.00 74.01 H new ATOM 0 HG11 VAL A 8 5.789 -0.843 -12.875 1.00 11.22 H new ATOM 0 HG12 VAL A 8 5.718 -2.464 -12.145 1.00 11.22 H new ATOM 0 HG13 VAL A 8 6.504 -2.233 -13.725 1.00 11.22 H new ATOM 0 HG21 VAL A 8 4.375 -0.289 -14.825 1.00 3.22 H new ATOM 0 HG22 VAL A 8 5.030 -1.658 -15.755 1.00 3.22 H new ATOM 0 HG23 VAL A 8 3.274 -1.507 -15.511 1.00 3.22 H new ATOM 139 N LEU A 9 6.396 -4.658 -14.201 1.00 13.23 N ATOM 140 CA LEU A 9 7.600 -5.156 -14.857 1.00 55.11 C ATOM 141 C LEU A 9 7.250 -6.179 -15.933 1.00 35.45 C ATOM 142 O LEU A 9 7.808 -6.158 -17.029 1.00 65.31 O ATOM 143 CB LEU A 9 8.543 -5.782 -13.829 1.00 31.23 C ATOM 144 CG LEU A 9 9.380 -4.805 -13.003 1.00 41.30 C ATOM 145 CD1 LEU A 9 10.214 -3.916 -13.912 1.00 41.25 C ATOM 146 CD2 LEU A 9 8.485 -3.962 -12.105 1.00 64.44 C ATOM 0 H LEU A 9 6.406 -4.739 -13.184 1.00 13.23 H new ATOM 0 HA LEU A 9 8.100 -4.312 -15.333 1.00 55.11 H new ATOM 0 HB2 LEU A 9 7.951 -6.390 -13.145 1.00 31.23 H new ATOM 0 HB3 LEU A 9 9.220 -6.458 -14.351 1.00 31.23 H new ATOM 0 HG LEU A 9 10.056 -5.381 -12.371 1.00 41.30 H new ATOM 0 HD11 LEU A 9 10.803 -3.227 -13.307 1.00 41.25 H new ATOM 0 HD12 LEU A 9 10.882 -4.534 -14.512 1.00 41.25 H new ATOM 0 HD13 LEU A 9 9.556 -3.349 -14.570 1.00 41.25 H new ATOM 0 HD21 LEU A 9 9.098 -3.272 -11.525 1.00 64.44 H new ATOM 0 HD22 LEU A 9 7.784 -3.396 -12.718 1.00 64.44 H new ATOM 0 HD23 LEU A 9 7.932 -4.613 -11.428 1.00 64.44 H new ATOM 158 N SER A 10 6.319 -7.073 -15.611 1.00 64.14 N ATOM 159 CA SER A 10 5.896 -8.106 -16.549 1.00 55.15 C ATOM 160 C SER A 10 4.548 -7.754 -17.173 1.00 44.40 C ATOM 161 O SER A 10 4.260 -8.130 -18.308 1.00 74.11 O ATOM 162 CB SER A 10 5.805 -9.460 -15.843 1.00 51.02 C ATOM 163 OG SER A 10 5.917 -10.527 -16.769 1.00 43.33 O ATOM 0 H SER A 10 5.844 -7.102 -14.709 1.00 64.14 H new ATOM 0 HA SER A 10 6.640 -8.168 -17.343 1.00 55.15 H new ATOM 0 HB2 SER A 10 6.595 -9.538 -15.096 1.00 51.02 H new ATOM 0 HB3 SER A 10 4.856 -9.534 -15.312 1.00 51.02 H new ATOM 0 HG SER A 10 5.857 -11.381 -16.293 1.00 43.33 H new ATOM 169 N GLY A 11 3.727 -7.028 -16.421 1.00 13.42 N ATOM 170 CA GLY A 11 2.420 -6.636 -16.915 1.00 73.11 C ATOM 171 C GLY A 11 2.506 -5.677 -18.086 1.00 31.31 C ATOM 172 O GLY A 11 1.576 -5.581 -18.888 1.00 24.51 O ATOM 0 H GLY A 11 3.944 -6.704 -15.478 1.00 13.42 H new ATOM 0 HA2 GLY A 11 1.868 -7.526 -17.218 1.00 73.11 H new ATOM 0 HA3 GLY A 11 1.855 -6.169 -16.108 1.00 73.11 H new ATOM 176 N ILE A 12 3.623 -4.965 -18.184 1.00 1.20 N ATOM 177 CA ILE A 12 3.826 -4.008 -19.265 1.00 22.30 C ATOM 178 C ILE A 12 4.361 -4.698 -20.516 1.00 3.45 C ATOM 179 O ILE A 12 4.119 -4.249 -21.637 1.00 34.41 O ATOM 180 CB ILE A 12 4.801 -2.890 -18.852 1.00 23.23 C ATOM 181 CG1 ILE A 12 4.704 -1.713 -19.825 1.00 23.52 C ATOM 182 CG2 ILE A 12 6.225 -3.423 -18.796 1.00 43.05 C ATOM 183 CD1 ILE A 12 4.876 -0.365 -19.161 1.00 51.03 C ATOM 0 H ILE A 12 4.401 -5.032 -17.528 1.00 1.20 H new ATOM 0 HA ILE A 12 2.853 -3.567 -19.483 1.00 22.30 H new ATOM 0 HB ILE A 12 4.527 -2.538 -17.858 1.00 23.23 H new ATOM 0 HG12 ILE A 12 5.464 -1.828 -20.598 1.00 23.52 H new ATOM 0 HG13 ILE A 12 3.735 -1.743 -20.323 1.00 23.52 H new ATOM 0 HG21 ILE A 12 6.902 -2.621 -18.503 1.00 43.05 H new ATOM 0 HG22 ILE A 12 6.283 -4.231 -18.067 1.00 43.05 H new ATOM 0 HG23 ILE A 12 6.512 -3.799 -19.778 1.00 43.05 H new ATOM 0 HD11 ILE A 12 4.795 0.423 -19.910 1.00 51.03 H new ATOM 0 HD12 ILE A 12 4.101 -0.229 -18.407 1.00 51.03 H new ATOM 0 HD13 ILE A 12 5.856 -0.316 -18.687 1.00 51.03 H new ATOM 195 N LEU A 13 5.089 -5.791 -20.316 1.00 42.21 N ATOM 196 CA LEU A 13 5.658 -6.545 -21.428 1.00 11.30 C ATOM 197 C LEU A 13 4.588 -6.881 -22.462 1.00 32.13 C ATOM 198 O LEU A 13 4.607 -6.367 -23.580 1.00 23.21 O ATOM 199 CB LEU A 13 6.312 -7.830 -20.917 1.00 55.11 C ATOM 200 CG LEU A 13 7.729 -8.107 -21.418 1.00 5.31 C ATOM 201 CD1 LEU A 13 8.750 -7.365 -20.568 1.00 71.15 C ATOM 202 CD2 LEU A 13 8.014 -9.602 -21.413 1.00 44.53 C ATOM 0 H LEU A 13 5.299 -6.175 -19.395 1.00 42.21 H new ATOM 0 HA LEU A 13 6.416 -5.924 -21.906 1.00 11.30 H new ATOM 0 HB2 LEU A 13 6.334 -7.794 -19.828 1.00 55.11 H new ATOM 0 HB3 LEU A 13 5.679 -8.672 -21.196 1.00 55.11 H new ATOM 0 HG LEU A 13 7.808 -7.746 -22.443 1.00 5.31 H new ATOM 0 HD11 LEU A 13 9.753 -7.574 -20.939 1.00 71.15 H new ATOM 0 HD12 LEU A 13 8.559 -6.293 -20.623 1.00 71.15 H new ATOM 0 HD13 LEU A 13 8.670 -7.695 -19.532 1.00 71.15 H new ATOM 0 HD21 LEU A 13 9.027 -9.780 -21.773 1.00 44.53 H new ATOM 0 HD22 LEU A 13 7.916 -9.988 -20.398 1.00 44.53 H new ATOM 0 HD23 LEU A 13 7.303 -10.110 -22.064 1.00 44.53 H new TER 214 LEU A 13