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+ -139:sc= 0.061 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.769 -0.286 0.138 1.00 45.24 N ATOM 2 CA PHE A 1 2.477 -0.281 -1.137 1.00 44.54 C ATOM 3 C PHE A 1 1.540 -0.657 -2.281 1.00 63.03 C ATOM 4 O PHE A 1 0.387 -1.028 -2.058 1.00 62.30 O ATOM 5 CB PHE A 1 3.660 -1.250 -1.092 1.00 43.11 C ATOM 6 CG PHE A 1 3.412 -2.533 -1.832 1.00 64.21 C ATOM 7 CD1 PHE A 1 2.627 -3.529 -1.275 1.00 33.01 C ATOM 8 CD2 PHE A 1 3.966 -2.744 -3.085 1.00 13.21 C ATOM 9 CE1 PHE A 1 2.396 -4.711 -1.953 1.00 62.04 C ATOM 10 CE2 PHE A 1 3.738 -3.923 -3.768 1.00 64.42 C ATOM 11 CZ PHE A 1 2.954 -4.909 -3.201 1.00 52.33 C ATOM 0 H1 PHE A 1 2.074 0.529 0.707 1.00 45.24 H new ATOM 0 H2 PHE A 1 0.745 -0.225 -0.033 1.00 45.24 H new ATOM 0 H3 PHE A 1 1.983 -1.165 0.650 1.00 45.24 H new ATOM 0 HA PHE A 1 2.850 0.728 -1.313 1.00 44.54 H new ATOM 0 HB2 PHE A 1 4.537 -0.760 -1.514 1.00 43.11 H new ATOM 0 HB3 PHE A 1 3.893 -1.479 -0.052 1.00 43.11 H new ATOM 0 HD1 PHE A 1 2.190 -3.380 -0.299 1.00 33.01 H new ATOM 0 HD2 PHE A 1 4.583 -1.978 -3.532 1.00 13.21 H new ATOM 0 HE1 PHE A 1 1.780 -5.479 -1.508 1.00 62.04 H new ATOM 0 HE2 PHE A 1 4.173 -4.074 -4.745 1.00 64.42 H new ATOM 0 HZ PHE A 1 2.778 -5.833 -3.732 1.00 52.33 H new ATOM 21 N LEU A 2 2.043 -0.558 -3.507 1.00 23.12 N ATOM 22 CA LEU A 2 1.252 -0.888 -4.687 1.00 42.54 C ATOM 23 C LEU A 2 1.757 -2.170 -5.341 1.00 32.24 C ATOM 24 O LEU A 2 2.869 -2.233 -5.865 1.00 51.11 O ATOM 25 CB LEU A 2 1.299 0.263 -5.694 1.00 54.30 C ATOM 26 CG LEU A 2 0.127 1.245 -5.646 1.00 71.42 C ATOM 27 CD1 LEU A 2 0.623 2.656 -5.371 1.00 62.42 C ATOM 28 CD2 LEU A 2 -0.661 1.198 -6.947 1.00 41.43 C ATOM 0 H LEU A 2 2.995 -0.252 -3.709 1.00 23.12 H new ATOM 0 HA LEU A 2 0.221 -1.045 -4.370 1.00 42.54 H new ATOM 0 HB2 LEU A 2 2.222 0.821 -5.535 1.00 54.30 H new ATOM 0 HB3 LEU A 2 1.352 -0.160 -6.697 1.00 54.30 H new ATOM 0 HG LEU A 2 -0.536 0.951 -4.832 1.00 71.42 H new ATOM 0 HD11 LEU A 2 -0.225 3.340 -5.341 1.00 62.42 H new ATOM 0 HD12 LEU A 2 1.142 2.679 -4.413 1.00 62.42 H new ATOM 0 HD13 LEU A 2 1.308 2.962 -6.162 1.00 62.42 H new ATOM 0 HD21 LEU A 2 -1.491 1.903 -6.895 1.00 41.43 H new ATOM 0 HD22 LEU A 2 -0.008 1.466 -7.778 1.00 41.43 H new ATOM 0 HD23 LEU A 2 -1.049 0.191 -7.101 1.00 41.43 H new ATOM 40 N PRO A 3 0.920 -3.218 -5.311 1.00 24.40 N ATOM 41 CA PRO A 3 1.259 -4.518 -5.898 1.00 60.21 C ATOM 42 C PRO A 3 1.304 -4.472 -7.422 1.00 32.14 C ATOM 43 O PRO A 3 1.567 -5.482 -8.076 1.00 51.11 O ATOM 44 CB PRO A 3 0.123 -5.428 -5.424 1.00 23.31 C ATOM 45 CG PRO A 3 -1.022 -4.508 -5.179 1.00 34.10 C ATOM 46 CD PRO A 3 -0.421 -3.215 -4.702 1.00 64.15 C ATOM 0 HA PRO A 3 2.250 -4.856 -5.595 1.00 60.21 H new ATOM 0 HB2 PRO A 3 -0.125 -6.177 -6.177 1.00 23.31 H new ATOM 0 HB3 PRO A 3 0.399 -5.967 -4.517 1.00 23.31 H new ATOM 0 HG2 PRO A 3 -1.602 -4.356 -6.089 1.00 34.10 H new ATOM 0 HG3 PRO A 3 -1.701 -4.921 -4.433 1.00 34.10 H new ATOM 0 HD2 PRO A 3 -1.008 -2.355 -5.026 1.00 64.15 H new ATOM 0 HD3 PRO A 3 -0.368 -3.173 -3.614 1.00 64.15 H new ATOM 54 N LEU A 4 1.046 -3.295 -7.981 1.00 20.10 N ATOM 55 CA LEU A 4 1.058 -3.117 -9.429 1.00 34.11 C ATOM 56 C LEU A 4 2.427 -2.647 -9.909 1.00 12.42 C ATOM 57 O LEU A 4 2.802 -2.870 -11.060 1.00 42.21 O ATOM 58 CB LEU A 4 -0.016 -2.111 -9.847 1.00 42.24 C ATOM 59 CG LEU A 4 -1.442 -2.421 -9.390 1.00 65.13 C ATOM 60 CD1 LEU A 4 -2.419 -1.406 -9.963 1.00 64.55 C ATOM 61 CD2 LEU A 4 -1.836 -3.833 -9.797 1.00 35.30 C ATOM 0 H LEU A 4 0.826 -2.450 -7.454 1.00 20.10 H new ATOM 0 HA LEU A 4 0.844 -4.081 -9.891 1.00 34.11 H new ATOM 0 HB2 LEU A 4 0.263 -1.131 -9.460 1.00 42.24 H new ATOM 0 HB3 LEU A 4 -0.013 -2.037 -10.935 1.00 42.24 H new ATOM 0 HG LEU A 4 -1.478 -2.354 -8.303 1.00 65.13 H new ATOM 0 HD11 LEU A 4 -3.429 -1.643 -9.627 1.00 64.55 H new ATOM 0 HD12 LEU A 4 -2.148 -0.407 -9.621 1.00 64.55 H new ATOM 0 HD13 LEU A 4 -2.382 -1.440 -11.052 1.00 64.55 H new ATOM 0 HD21 LEU A 4 -2.854 -4.037 -9.464 1.00 35.30 H new ATOM 0 HD22 LEU A 4 -1.783 -3.927 -10.882 1.00 35.30 H new ATOM 0 HD23 LEU A 4 -1.154 -4.548 -9.337 1.00 35.30 H new ATOM 73 N ILE A 5 3.169 -1.997 -9.019 1.00 12.45 N ATOM 74 CA ILE A 5 4.498 -1.498 -9.351 1.00 34.04 C ATOM 75 C ILE A 5 5.482 -2.646 -9.547 1.00 3.33 C ATOM 76 O ILE A 5 6.354 -2.589 -10.413 1.00 52.30 O ATOM 77 CB ILE A 5 5.035 -0.556 -8.257 1.00 22.52 C ATOM 78 CG1 ILE A 5 5.706 -1.363 -7.143 1.00 61.43 C ATOM 79 CG2 ILE A 5 3.910 0.299 -7.694 1.00 72.21 C ATOM 80 CD1 ILE A 5 6.097 -0.529 -5.944 1.00 12.13 C ATOM 0 H ILE A 5 2.873 -1.803 -8.062 1.00 12.45 H new ATOM 0 HA ILE A 5 4.403 -0.941 -10.283 1.00 34.04 H new ATOM 0 HB ILE A 5 5.779 0.105 -8.701 1.00 22.52 H new ATOM 0 HG12 ILE A 5 5.029 -2.154 -6.820 1.00 61.43 H new ATOM 0 HG13 ILE A 5 6.596 -1.849 -7.543 1.00 61.43 H new ATOM 0 HG21 ILE A 5 4.306 0.959 -6.922 1.00 72.21 H new ATOM 0 HG22 ILE A 5 3.472 0.897 -8.493 1.00 72.21 H new ATOM 0 HG23 ILE A 5 3.144 -0.346 -7.262 1.00 72.21 H new ATOM 0 HD11 ILE A 5 6.567 -1.166 -5.195 1.00 12.13 H new ATOM 0 HD12 ILE A 5 6.799 0.246 -6.253 1.00 12.13 H new ATOM 0 HD13 ILE A 5 5.208 -0.064 -5.519 1.00 12.13 H new ATOM 92 N GLY A 6 5.336 -3.689 -8.736 1.00 34.42 N ATOM 93 CA GLY A 6 6.218 -4.837 -8.837 1.00 72.22 C ATOM 94 C GLY A 6 5.803 -5.792 -9.939 1.00 50.32 C ATOM 95 O GLY A 6 6.564 -6.682 -10.317 1.00 64.25 O ATOM 0 H GLY A 6 4.622 -3.760 -8.011 1.00 34.42 H new ATOM 0 HA2 GLY A 6 7.236 -4.494 -9.022 1.00 72.22 H new ATOM 0 HA3 GLY A 6 6.229 -5.368 -7.885 1.00 72.22 H new ATOM 99 N ARG A 7 4.592 -5.608 -10.455 1.00 11.53 N ATOM 100 CA ARG A 7 4.076 -6.461 -11.518 1.00 21.52 C ATOM 101 C ARG A 7 4.212 -5.780 -12.876 1.00 64.55 C ATOM 102 O ARG A 7 4.428 -6.439 -13.894 1.00 71.00 O ATOM 103 CB ARG A 7 2.610 -6.810 -11.255 1.00 30.11 C ATOM 104 CG ARG A 7 1.812 -7.079 -12.520 1.00 34.00 C ATOM 105 CD ARG A 7 1.127 -5.819 -13.025 1.00 50.41 C ATOM 106 NE ARG A 7 -0.263 -6.064 -13.401 1.00 1.32 N ATOM 107 CZ ARG A 7 -0.955 -5.273 -14.214 1.00 23.32 C ATOM 108 NH1 ARG A 7 -0.389 -4.193 -14.734 1.00 64.10 N ATOM 109 NH2 ARG A 7 -2.216 -5.563 -14.508 1.00 63.15 N ATOM 0 H ARG A 7 3.950 -4.875 -10.154 1.00 11.53 H new ATOM 0 HA ARG A 7 4.664 -7.379 -11.531 1.00 21.52 H new ATOM 0 HB2 ARG A 7 2.564 -7.689 -10.613 1.00 30.11 H new ATOM 0 HB3 ARG A 7 2.143 -5.991 -10.708 1.00 30.11 H new ATOM 0 HG2 ARG A 7 2.474 -7.469 -13.293 1.00 34.00 H new ATOM 0 HG3 ARG A 7 1.064 -7.847 -12.323 1.00 34.00 H new ATOM 0 HD2 ARG A 7 1.163 -5.052 -12.251 1.00 50.41 H new ATOM 0 HD3 ARG A 7 1.672 -5.430 -13.885 1.00 50.41 H new ATOM 0 HE ARG A 7 -0.728 -6.887 -13.019 1.00 1.32 H new ATOM 0 HH11 ARG A 7 0.580 -3.967 -14.510 1.00 64.10 H new ATOM 0 HH12 ARG A 7 -0.923 -3.588 -15.358 1.00 64.10 H new ATOM 0 HH21 ARG A 7 -2.655 -6.393 -14.110 1.00 63.15 H new ATOM 0 HH22 ARG A 7 -2.747 -4.955 -15.132 1.00 63.15 H new ATOM 123 N VAL A 8 4.085 -4.457 -12.885 1.00 74.30 N ATOM 124 CA VAL A 8 4.194 -3.687 -14.118 1.00 10.31 C ATOM 125 C VAL A 8 5.408 -4.121 -14.932 1.00 35.31 C ATOM 126 O VAL A 8 5.400 -4.055 -16.162 1.00 2.42 O ATOM 127 CB VAL A 8 4.297 -2.177 -13.829 1.00 22.31 C ATOM 128 CG1 VAL A 8 5.613 -1.855 -13.138 1.00 2.52 C ATOM 129 CG2 VAL A 8 4.151 -1.378 -15.115 1.00 12.11 C ATOM 0 H VAL A 8 3.906 -3.896 -12.052 1.00 74.30 H new ATOM 0 HA VAL A 8 3.288 -3.879 -14.692 1.00 10.31 H new ATOM 0 HB VAL A 8 3.484 -1.896 -13.159 1.00 22.31 H new ATOM 0 HG11 VAL A 8 5.668 -0.784 -12.942 1.00 2.52 H new ATOM 0 HG12 VAL A 8 5.672 -2.400 -12.196 1.00 2.52 H new ATOM 0 HG13 VAL A 8 6.443 -2.149 -13.780 1.00 2.52 H new ATOM 0 HG21 VAL A 8 4.226 -0.314 -14.893 1.00 12.11 H new ATOM 0 HG22 VAL A 8 4.942 -1.660 -15.810 1.00 12.11 H new ATOM 0 HG23 VAL A 8 3.180 -1.587 -15.565 1.00 12.11 H new ATOM 139 N LEU A 9 6.449 -4.567 -14.238 1.00 61.24 N ATOM 140 CA LEU A 9 7.672 -5.014 -14.897 1.00 32.33 C ATOM 141 C LEU A 9 7.364 -6.060 -15.964 1.00 45.52 C ATOM 142 O LEU A 9 7.915 -6.018 -17.064 1.00 62.23 O ATOM 143 CB LEU A 9 8.647 -5.590 -13.868 1.00 73.43 C ATOM 144 CG LEU A 9 9.296 -4.582 -12.920 1.00 14.41 C ATOM 145 CD1 LEU A 9 8.623 -4.621 -11.557 1.00 34.33 C ATOM 146 CD2 LEU A 9 10.787 -4.856 -12.789 1.00 13.42 C ATOM 0 H LEU A 9 6.471 -4.629 -13.220 1.00 61.24 H new ATOM 0 HA LEU A 9 8.131 -4.152 -15.381 1.00 32.33 H new ATOM 0 HB2 LEU A 9 8.117 -6.331 -13.270 1.00 73.43 H new ATOM 0 HB3 LEU A 9 9.438 -6.117 -14.402 1.00 73.43 H new ATOM 0 HG LEU A 9 9.166 -3.584 -13.338 1.00 14.41 H new ATOM 0 HD11 LEU A 9 9.098 -3.897 -10.896 1.00 34.33 H new ATOM 0 HD12 LEU A 9 7.567 -4.375 -11.666 1.00 34.33 H new ATOM 0 HD13 LEU A 9 8.721 -5.620 -11.131 1.00 34.33 H new ATOM 0 HD21 LEU A 9 11.232 -4.129 -12.110 1.00 13.42 H new ATOM 0 HD22 LEU A 9 10.939 -5.861 -12.395 1.00 13.42 H new ATOM 0 HD23 LEU A 9 11.259 -4.775 -13.768 1.00 13.42 H new ATOM 158 N SER A 10 6.480 -6.995 -15.632 1.00 40.43 N ATOM 159 CA SER A 10 6.100 -8.052 -16.562 1.00 2.10 C ATOM 160 C SER A 10 4.733 -7.770 -17.176 1.00 55.43 C ATOM 161 O SER A 10 4.454 -8.165 -18.307 1.00 60.15 O ATOM 162 CB SER A 10 6.082 -9.405 -15.848 1.00 70.15 C ATOM 163 OG SER A 10 7.075 -9.463 -14.839 1.00 51.11 O ATOM 0 H SER A 10 6.013 -7.042 -14.726 1.00 40.43 H new ATOM 0 HA SER A 10 6.839 -8.081 -17.363 1.00 2.10 H new ATOM 0 HB2 SER A 10 5.100 -9.573 -15.406 1.00 70.15 H new ATOM 0 HB3 SER A 10 6.247 -10.204 -16.571 1.00 70.15 H new ATOM 0 HG SER A 10 7.041 -10.337 -14.397 1.00 51.11 H new ATOM 169 N GLY A 11 3.882 -7.082 -16.421 1.00 13.24 N ATOM 170 CA GLY A 11 2.553 -6.758 -16.906 1.00 41.22 C ATOM 171 C GLY A 11 2.583 -5.801 -18.082 1.00 33.23 C ATOM 172 O GLY A 11 1.643 -5.755 -18.876 1.00 42.23 O ATOM 0 H GLY A 11 4.089 -6.743 -15.482 1.00 13.24 H new ATOM 0 HA2 GLY A 11 2.043 -7.675 -17.201 1.00 41.22 H new ATOM 0 HA3 GLY A 11 1.972 -6.316 -16.097 1.00 41.22 H new ATOM 176 N ILE A 12 3.663 -5.035 -18.192 1.00 33.21 N ATOM 177 CA ILE A 12 3.810 -4.075 -19.279 1.00 11.14 C ATOM 178 C ILE A 12 4.366 -4.743 -20.531 1.00 63.12 C ATOM 179 O ILE A 12 4.093 -4.312 -21.652 1.00 53.21 O ATOM 180 CB ILE A 12 4.734 -2.909 -18.879 1.00 33.44 C ATOM 181 CG1 ILE A 12 4.568 -1.741 -19.853 1.00 64.40 C ATOM 182 CG2 ILE A 12 6.183 -3.372 -18.838 1.00 54.24 C ATOM 183 CD1 ILE A 12 3.630 -0.665 -19.353 1.00 22.40 C ATOM 0 H ILE A 12 4.449 -5.060 -17.542 1.00 33.21 H new ATOM 0 HA ILE A 12 2.815 -3.683 -19.491 1.00 11.14 H new ATOM 0 HB ILE A 12 4.454 -2.568 -17.882 1.00 33.44 H new ATOM 0 HG12 ILE A 12 5.545 -1.298 -20.047 1.00 64.40 H new ATOM 0 HG13 ILE A 12 4.197 -2.122 -20.804 1.00 64.40 H new ATOM 0 HG21 ILE A 12 6.824 -2.537 -18.554 1.00 54.24 H new ATOM 0 HG22 ILE A 12 6.288 -4.175 -18.108 1.00 54.24 H new ATOM 0 HG23 ILE A 12 6.477 -3.736 -19.823 1.00 54.24 H new ATOM 0 HD11 ILE A 12 3.561 0.131 -20.095 1.00 22.40 H new ATOM 0 HD12 ILE A 12 2.641 -1.093 -19.186 1.00 22.40 H new ATOM 0 HD13 ILE A 12 4.011 -0.256 -18.417 1.00 22.40 H new ATOM 195 N LEU A 13 5.147 -5.799 -20.334 1.00 64.51 N ATOM 196 CA LEU A 13 5.742 -6.530 -21.448 1.00 73.11 C ATOM 197 C LEU A 13 4.680 -6.921 -22.471 1.00 70.30 C ATOM 198 O LEU A 13 3.492 -6.979 -22.156 1.00 75.40 O ATOM 199 CB LEU A 13 6.460 -7.781 -20.938 1.00 42.42 C ATOM 200 CG LEU A 13 7.641 -8.266 -21.780 1.00 31.33 C ATOM 201 CD1 LEU A 13 8.946 -7.694 -21.248 1.00 61.45 C ATOM 202 CD2 LEU A 13 7.692 -9.787 -21.799 1.00 72.14 C ATOM 0 H LEU A 13 5.383 -6.169 -19.413 1.00 64.51 H new ATOM 0 HA LEU A 13 6.466 -5.876 -21.934 1.00 73.11 H new ATOM 0 HB2 LEU A 13 6.817 -7.584 -19.927 1.00 42.42 H new ATOM 0 HB3 LEU A 13 5.733 -8.590 -20.868 1.00 42.42 H new ATOM 0 HG LEU A 13 7.504 -7.914 -22.802 1.00 31.33 H new ATOM 0 HD11 LEU A 13 9.775 -8.050 -21.859 1.00 61.45 H new ATOM 0 HD12 LEU A 13 8.908 -6.605 -21.286 1.00 61.45 H new ATOM 0 HD13 LEU A 13 9.091 -8.016 -20.217 1.00 61.45 H new ATOM 0 HD21 LEU A 13 8.538 -10.115 -22.403 1.00 72.14 H new ATOM 0 HD22 LEU A 13 7.806 -10.160 -20.781 1.00 72.14 H new ATOM 0 HD23 LEU A 13 6.768 -10.177 -22.227 1.00 72.14 H new TER 214 LEU A 13