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+ -127:sc= 0.0586 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.329 0.000 0.000 1.00 11.00 N ATOM 2 CA PHE A 1 2.093 0.000 -1.242 1.00 24.22 C ATOM 3 C PHE A 1 1.226 -0.447 -2.415 1.00 33.24 C ATOM 4 O PHE A 1 0.080 -0.860 -2.232 1.00 74.10 O ATOM 5 CB PHE A 1 3.312 -0.917 -1.115 1.00 74.34 C ATOM 6 CG PHE A 1 3.150 -2.230 -1.827 1.00 42.04 C ATOM 7 CD1 PHE A 1 2.381 -3.242 -1.276 1.00 70.15 C ATOM 8 CD2 PHE A 1 3.768 -2.452 -3.048 1.00 2.25 C ATOM 9 CE1 PHE A 1 2.230 -4.451 -1.929 1.00 60.12 C ATOM 10 CE2 PHE A 1 3.621 -3.658 -3.705 1.00 74.51 C ATOM 11 CZ PHE A 1 2.852 -4.660 -3.145 1.00 14.33 C ATOM 0 H1 PHE A 1 1.415 0.929 0.460 1.00 11.00 H new ATOM 0 H2 PHE A 1 0.328 -0.192 -0.208 1.00 11.00 H new ATOM 0 H3 PHE A 1 1.698 -0.737 0.635 1.00 11.00 H new ATOM 0 HA PHE A 1 2.431 1.019 -1.431 1.00 24.22 H new ATOM 0 HB2 PHE A 1 4.187 -0.403 -1.512 1.00 74.34 H new ATOM 0 HB3 PHE A 1 3.506 -1.107 -0.059 1.00 74.34 H new ATOM 0 HD1 PHE A 1 1.894 -3.085 -0.325 1.00 70.15 H new ATOM 0 HD2 PHE A 1 4.371 -1.673 -3.490 1.00 2.25 H new ATOM 0 HE1 PHE A 1 1.627 -5.231 -1.489 1.00 60.12 H new ATOM 0 HE2 PHE A 1 4.107 -3.818 -4.656 1.00 74.51 H new ATOM 0 HZ PHE A 1 2.737 -5.604 -3.656 1.00 14.33 H new ATOM 21 N LEU A 2 1.780 -0.361 -3.619 1.00 33.51 N ATOM 22 CA LEU A 2 1.057 -0.756 -4.823 1.00 64.33 C ATOM 23 C LEU A 2 1.643 -2.034 -5.415 1.00 61.32 C ATOM 24 O LEU A 2 2.780 -2.065 -5.888 1.00 14.33 O ATOM 25 CB LEU A 2 1.103 0.367 -5.860 1.00 52.14 C ATOM 26 CG LEU A 2 -0.108 1.300 -5.893 1.00 74.10 C ATOM 27 CD1 LEU A 2 -1.377 0.518 -6.197 1.00 24.40 C ATOM 28 CD2 LEU A 2 -0.243 2.046 -4.573 1.00 61.43 C ATOM 0 H LEU A 2 2.727 -0.022 -3.788 1.00 33.51 H new ATOM 0 HA LEU A 2 0.020 -0.947 -4.548 1.00 64.33 H new ATOM 0 HB2 LEU A 2 1.994 0.967 -5.677 1.00 52.14 H new ATOM 0 HB3 LEU A 2 1.218 -0.081 -6.847 1.00 52.14 H new ATOM 0 HG LEU A 2 0.043 2.031 -6.687 1.00 74.10 H new ATOM 0 HD11 LEU A 2 -2.228 1.199 -6.216 1.00 24.40 H new ATOM 0 HD12 LEU A 2 -1.280 0.030 -7.167 1.00 24.40 H new ATOM 0 HD13 LEU A 2 -1.533 -0.236 -5.426 1.00 24.40 H new ATOM 0 HD21 LEU A 2 -1.110 2.705 -4.615 1.00 61.43 H new ATOM 0 HD22 LEU A 2 -0.371 1.330 -3.762 1.00 61.43 H new ATOM 0 HD23 LEU A 2 0.655 2.638 -4.396 1.00 61.43 H new ATOM 40 N PRO A 3 0.850 -3.115 -5.392 1.00 34.41 N ATOM 41 CA PRO A 3 1.267 -4.416 -5.925 1.00 3.43 C ATOM 42 C PRO A 3 1.380 -4.410 -7.445 1.00 53.24 C ATOM 43 O PRO A 3 1.713 -5.425 -8.057 1.00 62.54 O ATOM 44 CB PRO A 3 0.149 -5.359 -5.475 1.00 21.22 C ATOM 45 CG PRO A 3 -1.043 -4.481 -5.308 1.00 71.54 C ATOM 46 CD PRO A 3 -0.517 -3.152 -4.844 1.00 42.30 C ATOM 0 HA PRO A 3 2.256 -4.705 -5.568 1.00 3.43 H new ATOM 0 HB2 PRO A 3 -0.034 -6.138 -6.215 1.00 21.22 H new ATOM 0 HB3 PRO A 3 0.405 -5.860 -4.542 1.00 21.22 H new ATOM 0 HG2 PRO A 3 -1.587 -4.379 -6.247 1.00 71.54 H new ATOM 0 HG3 PRO A 3 -1.738 -4.901 -4.581 1.00 71.54 H new ATOM 0 HD2 PRO A 3 -1.123 -2.327 -5.219 1.00 42.30 H new ATOM 0 HD3 PRO A 3 -0.516 -3.078 -3.757 1.00 42.30 H new ATOM 54 N LEU A 4 1.100 -3.261 -8.050 1.00 42.42 N ATOM 55 CA LEU A 4 1.171 -3.122 -9.501 1.00 34.42 C ATOM 56 C LEU A 4 2.540 -2.608 -9.933 1.00 20.10 C ATOM 57 O LEU A 4 2.976 -2.847 -11.059 1.00 64.14 O ATOM 58 CB LEU A 4 0.077 -2.174 -9.996 1.00 64.12 C ATOM 59 CG LEU A 4 -1.354 -2.534 -9.598 1.00 14.25 C ATOM 60 CD1 LEU A 4 -2.344 -1.574 -10.240 1.00 33.51 C ATOM 61 CD2 LEU A 4 -1.672 -3.970 -9.987 1.00 25.31 C ATOM 0 H LEU A 4 0.822 -2.412 -7.558 1.00 42.42 H new ATOM 0 HA LEU A 4 1.018 -4.106 -9.944 1.00 34.42 H new ATOM 0 HB2 LEU A 4 0.296 -1.173 -9.623 1.00 64.12 H new ATOM 0 HB3 LEU A 4 0.129 -2.128 -11.084 1.00 64.12 H new ATOM 0 HG LEU A 4 -1.442 -2.445 -8.515 1.00 14.25 H new ATOM 0 HD11 LEU A 4 -3.358 -1.846 -9.945 1.00 33.51 H new ATOM 0 HD12 LEU A 4 -2.131 -0.557 -9.911 1.00 33.51 H new ATOM 0 HD13 LEU A 4 -2.254 -1.630 -11.325 1.00 33.51 H new ATOM 0 HD21 LEU A 4 -2.695 -4.208 -9.696 1.00 25.31 H new ATOM 0 HD22 LEU A 4 -1.565 -4.087 -11.065 1.00 25.31 H new ATOM 0 HD23 LEU A 4 -0.984 -4.646 -9.479 1.00 25.31 H new ATOM 73 N ILE A 5 3.213 -1.903 -9.030 1.00 64.21 N ATOM 74 CA ILE A 5 4.535 -1.358 -9.317 1.00 75.43 C ATOM 75 C ILE A 5 5.573 -2.469 -9.436 1.00 1.33 C ATOM 76 O ILE A 5 6.480 -2.399 -10.264 1.00 1.11 O ATOM 77 CB ILE A 5 4.983 -0.365 -8.229 1.00 32.42 C ATOM 78 CG1 ILE A 5 5.634 -1.112 -7.063 1.00 64.53 C ATOM 79 CG2 ILE A 5 3.799 0.457 -7.742 1.00 40.13 C ATOM 80 CD1 ILE A 5 5.936 -0.230 -5.873 1.00 11.53 C ATOM 0 H ILE A 5 2.865 -1.696 -8.094 1.00 64.21 H new ATOM 0 HA ILE A 5 4.460 -0.831 -10.268 1.00 75.43 H new ATOM 0 HB ILE A 5 5.720 0.314 -8.659 1.00 32.42 H new ATOM 0 HG12 ILE A 5 4.975 -1.921 -6.747 1.00 64.53 H new ATOM 0 HG13 ILE A 5 6.560 -1.572 -7.408 1.00 64.53 H new ATOM 0 HG21 ILE A 5 4.132 1.154 -6.973 1.00 40.13 H new ATOM 0 HG22 ILE A 5 3.374 1.014 -8.577 1.00 40.13 H new ATOM 0 HG23 ILE A 5 3.041 -0.207 -7.326 1.00 40.13 H new ATOM 0 HD11 ILE A 5 6.396 -0.827 -5.085 1.00 11.53 H new ATOM 0 HD12 ILE A 5 6.620 0.564 -6.173 1.00 11.53 H new ATOM 0 HD13 ILE A 5 5.010 0.209 -5.502 1.00 11.53 H new ATOM 92 N GLY A 6 5.432 -3.495 -8.602 1.00 4.23 N ATOM 93 CA GLY A 6 6.364 -4.607 -8.630 1.00 44.20 C ATOM 94 C GLY A 6 6.039 -5.608 -9.721 1.00 24.02 C ATOM 95 O GLY A 6 6.853 -6.476 -10.038 1.00 52.13 O ATOM 0 H GLY A 6 4.689 -3.576 -7.908 1.00 4.23 H new ATOM 0 HA2 GLY A 6 7.374 -4.227 -8.779 1.00 44.20 H new ATOM 0 HA3 GLY A 6 6.353 -5.111 -7.664 1.00 44.20 H new ATOM 99 N ARG A 7 4.847 -5.489 -10.295 1.00 33.02 N ATOM 100 CA ARG A 7 4.415 -6.393 -11.354 1.00 40.11 C ATOM 101 C ARG A 7 4.585 -5.745 -12.725 1.00 4.31 C ATOM 102 O ARG A 7 4.874 -6.422 -13.712 1.00 14.40 O ATOM 103 CB ARG A 7 2.954 -6.795 -11.146 1.00 72.35 C ATOM 104 CG ARG A 7 2.225 -7.132 -12.437 1.00 65.13 C ATOM 105 CD ARG A 7 1.514 -5.916 -13.009 1.00 43.24 C ATOM 106 NE ARG A 7 0.174 -6.241 -13.490 1.00 21.11 N ATOM 107 CZ ARG A 7 -0.502 -5.487 -14.350 1.00 4.25 C ATOM 108 NH1 ARG A 7 0.035 -4.370 -14.821 1.00 2.10 N ATOM 109 NH2 ARG A 7 -1.717 -5.850 -14.740 1.00 1.43 N ATOM 0 H ARG A 7 4.163 -4.775 -10.045 1.00 33.02 H new ATOM 0 HA ARG A 7 5.040 -7.285 -11.313 1.00 40.11 H new ATOM 0 HB2 ARG A 7 2.915 -7.657 -10.481 1.00 72.35 H new ATOM 0 HB3 ARG A 7 2.430 -5.981 -10.645 1.00 72.35 H new ATOM 0 HG2 ARG A 7 2.936 -7.516 -13.168 1.00 65.13 H new ATOM 0 HG3 ARG A 7 1.500 -7.924 -12.251 1.00 65.13 H new ATOM 0 HD2 ARG A 7 1.447 -5.142 -12.244 1.00 43.24 H new ATOM 0 HD3 ARG A 7 2.103 -5.504 -13.828 1.00 43.24 H new ATOM 0 HE ARG A 7 -0.267 -7.094 -13.147 1.00 21.11 H new ATOM 0 HH11 ARG A 7 0.969 -4.088 -14.523 1.00 2.10 H new ATOM 0 HH12 ARG A 7 -0.486 -3.793 -15.481 1.00 2.10 H new ATOM 0 HH21 ARG A 7 -2.133 -6.709 -14.380 1.00 1.43 H new ATOM 0 HH22 ARG A 7 -2.235 -5.270 -15.400 1.00 1.43 H new ATOM 123 N VAL A 8 4.405 -4.429 -12.778 1.00 53.21 N ATOM 124 CA VAL A 8 4.539 -3.689 -14.027 1.00 51.41 C ATOM 125 C VAL A 8 5.805 -4.095 -14.773 1.00 52.33 C ATOM 126 O VAL A 8 5.851 -4.063 -16.004 1.00 13.22 O ATOM 127 CB VAL A 8 4.568 -2.169 -13.779 1.00 12.24 C ATOM 128 CG1 VAL A 8 5.836 -1.773 -13.037 1.00 55.11 C ATOM 129 CG2 VAL A 8 4.451 -1.412 -15.093 1.00 74.10 C ATOM 0 H VAL A 8 4.166 -3.854 -11.970 1.00 53.21 H new ATOM 0 HA VAL A 8 3.668 -3.934 -14.635 1.00 51.41 H new ATOM 0 HB VAL A 8 3.713 -1.904 -13.157 1.00 12.24 H new ATOM 0 HG11 VAL A 8 5.839 -0.696 -12.871 1.00 55.11 H new ATOM 0 HG12 VAL A 8 5.872 -2.288 -12.077 1.00 55.11 H new ATOM 0 HG13 VAL A 8 6.707 -2.051 -13.631 1.00 55.11 H new ATOM 0 HG21 VAL A 8 4.473 -0.340 -14.898 1.00 74.10 H new ATOM 0 HG22 VAL A 8 5.284 -1.680 -15.743 1.00 74.10 H new ATOM 0 HG23 VAL A 8 3.512 -1.673 -15.581 1.00 74.10 H new ATOM 139 N LEU A 9 6.831 -4.477 -14.021 1.00 41.24 N ATOM 140 CA LEU A 9 8.100 -4.891 -14.611 1.00 55.43 C ATOM 141 C LEU A 9 7.884 -5.977 -15.660 1.00 53.22 C ATOM 142 O LEU A 9 8.482 -5.943 -16.736 1.00 12.15 O ATOM 143 CB LEU A 9 9.049 -5.397 -13.524 1.00 41.12 C ATOM 144 CG LEU A 9 9.488 -4.367 -12.483 1.00 15.51 C ATOM 145 CD1 LEU A 9 8.748 -4.584 -11.172 1.00 71.50 C ATOM 146 CD2 LEU A 9 10.992 -4.434 -12.266 1.00 62.41 C ATOM 0 H LEU A 9 6.810 -4.509 -13.002 1.00 41.24 H new ATOM 0 HA LEU A 9 8.546 -4.024 -15.099 1.00 55.43 H new ATOM 0 HB2 LEU A 9 8.566 -6.225 -13.005 1.00 41.12 H new ATOM 0 HB3 LEU A 9 9.940 -5.799 -14.006 1.00 41.12 H new ATOM 0 HG LEU A 9 9.240 -3.374 -12.857 1.00 15.51 H new ATOM 0 HD11 LEU A 9 9.074 -3.842 -10.443 1.00 71.50 H new ATOM 0 HD12 LEU A 9 7.676 -4.483 -11.339 1.00 71.50 H new ATOM 0 HD13 LEU A 9 8.964 -5.583 -10.793 1.00 71.50 H new ATOM 0 HD21 LEU A 9 11.286 -3.694 -11.522 1.00 62.41 H new ATOM 0 HD22 LEU A 9 11.265 -5.429 -11.915 1.00 62.41 H new ATOM 0 HD23 LEU A 9 11.505 -4.227 -13.205 1.00 62.41 H new ATOM 158 N SER A 10 7.024 -6.938 -15.340 1.00 74.45 N ATOM 159 CA SER A 10 6.730 -8.036 -16.254 1.00 54.15 C ATOM 160 C SER A 10 5.381 -7.828 -16.937 1.00 41.12 C ATOM 161 O SER A 10 5.171 -8.265 -18.068 1.00 31.44 O ATOM 162 CB SER A 10 6.733 -9.368 -15.503 1.00 23.51 C ATOM 163 OG SER A 10 6.024 -10.362 -16.222 1.00 54.25 O ATOM 0 H SER A 10 6.518 -6.979 -14.455 1.00 74.45 H new ATOM 0 HA SER A 10 7.506 -8.057 -17.019 1.00 54.15 H new ATOM 0 HB2 SER A 10 7.760 -9.695 -15.341 1.00 23.51 H new ATOM 0 HB3 SER A 10 6.282 -9.235 -14.520 1.00 23.51 H new ATOM 0 HG SER A 10 6.042 -11.204 -15.721 1.00 54.25 H new ATOM 169 N GLY A 11 4.469 -7.156 -16.241 1.00 4.24 N ATOM 170 CA GLY A 11 3.152 -6.901 -16.794 1.00 44.01 C ATOM 171 C GLY A 11 3.196 -5.970 -17.990 1.00 22.41 C ATOM 172 O GLY A 11 2.307 -6.001 -18.841 1.00 51.41 O ATOM 0 H GLY A 11 4.619 -6.783 -15.303 1.00 4.24 H new ATOM 0 HA2 GLY A 11 2.696 -7.846 -17.090 1.00 44.01 H new ATOM 0 HA3 GLY A 11 2.515 -6.467 -16.023 1.00 44.01 H new ATOM 176 N ILE A 12 4.232 -5.140 -18.054 1.00 31.40 N ATOM 177 CA ILE A 12 4.387 -4.197 -19.154 1.00 50.20 C ATOM 178 C ILE A 12 4.992 -4.875 -20.379 1.00 0.34 C ATOM 179 O ILE A 12 4.736 -4.473 -21.514 1.00 52.25 O ATOM 180 CB ILE A 12 5.273 -3.003 -18.751 1.00 64.53 C ATOM 181 CG1 ILE A 12 5.109 -1.858 -19.752 1.00 1.52 C ATOM 182 CG2 ILE A 12 6.731 -3.432 -18.663 1.00 75.12 C ATOM 183 CD1 ILE A 12 4.154 -0.781 -19.286 1.00 74.31 C ATOM 0 H ILE A 12 4.976 -5.102 -17.357 1.00 31.40 H new ATOM 0 HA ILE A 12 3.390 -3.832 -19.400 1.00 50.20 H new ATOM 0 HB ILE A 12 4.958 -2.650 -17.769 1.00 64.53 H new ATOM 0 HG12 ILE A 12 6.084 -1.410 -19.942 1.00 1.52 H new ATOM 0 HG13 ILE A 12 4.753 -2.263 -20.700 1.00 1.52 H new ATOM 0 HG21 ILE A 12 7.345 -2.578 -18.377 1.00 75.12 H new ATOM 0 HG22 ILE A 12 6.834 -4.219 -17.916 1.00 75.12 H new ATOM 0 HG23 ILE A 12 7.059 -3.807 -19.633 1.00 75.12 H new ATOM 0 HD11 ILE A 12 4.086 -0.001 -20.045 1.00 74.31 H new ATOM 0 HD12 ILE A 12 3.168 -1.215 -19.123 1.00 74.31 H new ATOM 0 HD13 ILE A 12 4.519 -0.349 -18.354 1.00 74.31 H new ATOM 195 N LEU A 13 5.795 -5.906 -20.141 1.00 33.02 N ATOM 196 CA LEU A 13 6.436 -6.643 -21.225 1.00 13.43 C ATOM 197 C LEU A 13 7.161 -5.694 -22.174 1.00 11.35 C ATOM 198 O LEU A 13 7.864 -4.782 -21.738 1.00 51.25 O ATOM 199 CB LEU A 13 5.398 -7.459 -21.997 1.00 34.15 C ATOM 200 CG LEU A 13 5.886 -8.785 -22.581 1.00 20.01 C ATOM 201 CD1 LEU A 13 5.336 -9.956 -21.781 1.00 4.32 C ATOM 202 CD2 LEU A 13 5.486 -8.902 -24.044 1.00 60.35 C ATOM 0 H LEU A 13 6.018 -6.251 -19.207 1.00 33.02 H new ATOM 0 HA LEU A 13 7.169 -7.320 -20.787 1.00 13.43 H new ATOM 0 HB2 LEU A 13 4.559 -7.665 -21.332 1.00 34.15 H new ATOM 0 HB3 LEU A 13 5.015 -6.845 -22.812 1.00 34.15 H new ATOM 0 HG LEU A 13 6.974 -8.809 -22.519 1.00 20.01 H new ATOM 0 HD11 LEU A 13 5.694 -10.891 -22.212 1.00 4.32 H new ATOM 0 HD12 LEU A 13 5.673 -9.880 -20.747 1.00 4.32 H new ATOM 0 HD13 LEU A 13 4.247 -9.937 -21.810 1.00 4.32 H new ATOM 0 HD21 LEU A 13 5.841 -9.852 -24.444 1.00 60.35 H new ATOM 0 HD22 LEU A 13 4.400 -8.856 -24.129 1.00 60.35 H new ATOM 0 HD23 LEU A 13 5.929 -8.082 -24.609 1.00 60.35 H new TER 214 LEU A 13