USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 Set 1.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -0.433 K(o=-0.43,f=-2.2!) USER MOD Single : A 1 ASP N :NH3+ -177:sc= 0.45 (180deg=0.371) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.394 -5.498 6.006 1.00 0.15 N ATOM 2 CA ASP A 1 -1.380 -5.362 4.938 1.00 0.10 C ATOM 3 C ASP A 1 -1.086 -3.898 4.599 1.00 0.07 C ATOM 4 O ASP A 1 -0.532 -3.604 3.546 1.00 0.10 O ATOM 5 CB ASP A 1 -1.817 -6.140 3.689 1.00 0.26 C ATOM 6 CG ASP A 1 -2.060 -7.601 4.048 1.00 0.34 C ATOM 7 OD1 ASP A 1 -1.689 -7.935 5.196 1.00 1.79 O ATOM 8 OD2 ASP A 1 -2.678 -8.309 3.233 1.00 1.80 O ATOM 0 H1 ASP A 1 -2.523 -6.504 6.236 1.00 0.15 H new ATOM 0 H2 ASP A 1 -2.076 -4.986 6.854 1.00 0.15 H new ATOM 0 H3 ASP A 1 -3.297 -5.099 5.680 1.00 0.15 H new ATOM 0 HA ASP A 1 -0.450 -5.789 5.312 1.00 0.10 H new ATOM 0 HB2 ASP A 1 -2.726 -5.702 3.276 1.00 0.26 H new ATOM 0 HB3 ASP A 1 -1.050 -6.068 2.918 1.00 0.26 H new ATOM 15 N ARG A 2 -1.402 -2.935 5.477 1.00 0.09 N ATOM 16 CA ARG A 2 -1.316 -1.524 5.119 1.00 0.10 C ATOM 17 C ARG A 2 0.042 -0.967 5.531 1.00 0.13 C ATOM 18 O ARG A 2 0.139 0.117 6.094 1.00 0.19 O ATOM 19 CB ARG A 2 -2.477 -0.743 5.751 1.00 0.14 C ATOM 20 CG ARG A 2 -2.734 0.543 4.954 1.00 0.25 C ATOM 21 CD ARG A 2 -3.788 1.410 5.654 1.00 0.26 C ATOM 22 NE ARG A 2 -3.211 2.186 6.763 1.00 1.64 N ATOM 23 CZ ARG A 2 -2.637 3.393 6.651 1.00 2.76 C ATOM 24 NH1 ARG A 2 -2.527 3.978 5.457 1.00 3.48 N ATOM 25 NH2 ARG A 2 -2.175 4.019 7.734 1.00 4.14 N ATOM 0 H ARG A 2 -1.716 -3.112 6.431 1.00 0.09 H new ATOM 0 HA ARG A 2 -1.404 -1.415 4.038 1.00 0.10 H new ATOM 0 HB2 ARG A 2 -3.376 -1.359 5.765 1.00 0.14 H new ATOM 0 HB3 ARG A 2 -2.242 -0.499 6.787 1.00 0.14 H new ATOM 0 HG2 ARG A 2 -1.805 1.104 4.849 1.00 0.25 H new ATOM 0 HG3 ARG A 2 -3.071 0.293 3.948 1.00 0.25 H new ATOM 0 HD2 ARG A 2 -4.238 2.090 4.930 1.00 0.26 H new ATOM 0 HD3 ARG A 2 -4.588 0.774 6.033 1.00 0.26 H new ATOM 0 HE ARG A 2 -3.251 1.772 7.694 1.00 1.64 H new ATOM 0 HH11 ARG A 2 -2.880 3.507 4.624 1.00 3.48 H new ATOM 0 HH12 ARG A 2 -2.090 4.896 5.377 1.00 3.48 H new ATOM 0 HH21 ARG A 2 -2.258 3.580 8.651 1.00 4.14 H new ATOM 0 HH22 ARG A 2 -1.739 4.937 7.645 1.00 4.14 H new ATOM 39 N VAL A 3 1.089 -1.737 5.252 1.00 0.13 N ATOM 40 CA VAL A 3 2.467 -1.366 5.517 1.00 0.18 C ATOM 41 C VAL A 3 3.110 -0.901 4.219 1.00 0.17 C ATOM 42 O VAL A 3 4.028 -0.088 4.236 1.00 0.20 O ATOM 43 CB VAL A 3 3.182 -2.561 6.170 1.00 0.23 C ATOM 44 CG1 VAL A 3 4.711 -2.469 6.134 1.00 0.28 C ATOM 45 CG2 VAL A 3 2.734 -2.657 7.633 1.00 0.28 C ATOM 0 H VAL A 3 0.996 -2.659 4.825 1.00 0.13 H new ATOM 0 HA VAL A 3 2.538 -0.533 6.217 1.00 0.18 H new ATOM 0 HB VAL A 3 2.907 -3.444 5.593 1.00 0.23 H new ATOM 0 HG11 VAL A 3 5.140 -3.349 6.614 1.00 0.28 H new ATOM 0 HG12 VAL A 3 5.048 -2.420 5.099 1.00 0.28 H new ATOM 0 HG13 VAL A 3 5.034 -1.573 6.664 1.00 0.28 H new ATOM 0 HG21 VAL A 3 3.232 -3.500 8.111 1.00 0.28 H new ATOM 0 HG22 VAL A 3 2.996 -1.737 8.155 1.00 0.28 H new ATOM 0 HG23 VAL A 3 1.655 -2.802 7.674 1.00 0.28 H new ATOM 55 N TYR A 4 2.619 -1.400 3.085 1.00 0.14 N ATOM 56 CA TYR A 4 3.198 -1.101 1.798 1.00 0.17 C ATOM 57 C TYR A 4 2.094 -1.173 0.762 1.00 0.16 C ATOM 58 O TYR A 4 1.853 -2.219 0.168 1.00 0.21 O ATOM 59 CB TYR A 4 4.317 -2.111 1.540 1.00 0.24 C ATOM 60 CG TYR A 4 4.795 -2.164 0.102 1.00 0.33 C ATOM 61 CD1 TYR A 4 5.263 -1.000 -0.535 1.00 1.39 C ATOM 62 CD2 TYR A 4 4.683 -3.364 -0.622 1.00 1.66 C ATOM 63 CE1 TYR A 4 5.610 -1.033 -1.897 1.00 1.36 C ATOM 64 CE2 TYR A 4 5.035 -3.407 -1.980 1.00 1.78 C ATOM 65 CZ TYR A 4 5.506 -2.243 -2.624 1.00 0.65 C ATOM 66 OH TYR A 4 5.808 -2.291 -3.952 1.00 0.85 O ATOM 0 H TYR A 4 1.810 -2.020 3.044 1.00 0.14 H new ATOM 0 HA TYR A 4 3.632 -0.102 1.754 1.00 0.17 H new ATOM 0 HB2 TYR A 4 5.163 -1.869 2.183 1.00 0.24 H new ATOM 0 HB3 TYR A 4 3.969 -3.102 1.831 1.00 0.24 H new ATOM 0 HD1 TYR A 4 5.356 -0.080 0.023 1.00 1.39 H new ATOM 0 HD2 TYR A 4 4.325 -4.257 -0.131 1.00 1.66 H new ATOM 0 HE1 TYR A 4 5.956 -0.136 -2.388 1.00 1.36 H new ATOM 0 HE2 TYR A 4 4.945 -4.331 -2.532 1.00 1.78 H new ATOM 0 HH TYR A 4 5.679 -3.204 -4.284 1.00 0.85 H new ATOM 76 N ILE A 5 1.412 -0.047 0.566 1.00 0.13 N ATOM 77 CA ILE A 5 0.339 0.076 -0.400 1.00 0.15 C ATOM 78 C ILE A 5 0.793 1.119 -1.401 1.00 0.18 C ATOM 79 O ILE A 5 1.290 2.172 -1.005 1.00 0.22 O ATOM 80 CB ILE A 5 -0.979 0.467 0.298 1.00 0.14 C ATOM 81 CG1 ILE A 5 -1.377 -0.575 1.350 1.00 0.14 C ATOM 82 CG2 ILE A 5 -2.133 0.636 -0.707 1.00 0.20 C ATOM 83 CD1 ILE A 5 -1.414 -1.987 0.766 1.00 0.14 C ATOM 0 H ILE A 5 1.596 0.813 1.083 1.00 0.13 H new ATOM 0 HA ILE A 5 0.135 -0.868 -0.905 1.00 0.15 H new ATOM 0 HB ILE A 5 -0.799 1.425 0.786 1.00 0.14 H new ATOM 0 HG12 ILE A 5 -0.670 -0.543 2.179 1.00 0.14 H new ATOM 0 HG13 ILE A 5 -2.357 -0.324 1.757 1.00 0.14 H new ATOM 0 HG21 ILE A 5 -3.043 0.911 -0.173 1.00 0.20 H new ATOM 0 HG22 ILE A 5 -1.881 1.419 -1.422 1.00 0.20 H new ATOM 0 HG23 ILE A 5 -2.294 -0.302 -1.238 1.00 0.20 H new ATOM 0 HD11 ILE A 5 -1.700 -2.695 1.544 1.00 0.14 H new ATOM 0 HD12 ILE A 5 -2.141 -2.026 -0.046 1.00 0.14 H new ATOM 0 HD13 ILE A 5 -0.428 -2.248 0.383 1.00 0.14 H new ATOM 95 N HIS A 6 0.622 0.826 -2.688 1.00 0.18 N ATOM 96 CA HIS A 6 1.033 1.709 -3.762 1.00 0.28 C ATOM 97 C HIS A 6 -0.178 1.983 -4.663 1.00 0.34 C ATOM 98 O HIS A 6 -0.283 1.454 -5.768 1.00 0.47 O ATOM 99 CB HIS A 6 2.234 1.080 -4.488 1.00 0.35 C ATOM 100 CG HIS A 6 2.015 -0.352 -4.916 1.00 0.36 C ATOM 101 ND1 HIS A 6 1.202 -0.755 -5.947 1.00 0.36 N ATOM 102 CD2 HIS A 6 2.485 -1.478 -4.297 1.00 0.39 C ATOM 103 CE1 HIS A 6 1.158 -2.093 -5.934 1.00 0.41 C ATOM 104 NE2 HIS A 6 1.933 -2.582 -4.954 1.00 0.43 N ATOM 0 H HIS A 6 0.190 -0.040 -3.011 1.00 0.18 H new ATOM 0 HA HIS A 6 1.370 2.678 -3.394 1.00 0.28 H new ATOM 0 HB2 HIS A 6 2.467 1.679 -5.368 1.00 0.35 H new ATOM 0 HB3 HIS A 6 3.104 1.123 -3.833 1.00 0.35 H new ATOM 0 HD1 HIS A 6 0.718 -0.144 -6.605 1.00 0.36 H new ATOM 0 HD2 HIS A 6 3.160 -1.509 -3.454 1.00 0.39 H new ATOM 0 HE1 HIS A 6 0.579 -2.696 -6.618 1.00 0.41 H new ATOM 112 N PRO A 7 -1.139 2.787 -4.196 1.00 0.30 N ATOM 113 CA PRO A 7 -2.331 3.095 -4.957 1.00 0.34 C ATOM 114 C PRO A 7 -1.946 4.066 -6.069 1.00 0.41 C ATOM 115 O PRO A 7 -1.917 5.279 -5.872 1.00 0.80 O ATOM 116 CB PRO A 7 -3.318 3.678 -3.947 1.00 0.36 C ATOM 117 CG PRO A 7 -2.424 4.286 -2.864 1.00 0.33 C ATOM 118 CD PRO A 7 -1.090 3.549 -2.968 1.00 0.29 C ATOM 0 HA PRO A 7 -2.790 2.236 -5.446 1.00 0.34 H new ATOM 0 HB2 PRO A 7 -3.959 4.431 -4.405 1.00 0.36 H new ATOM 0 HB3 PRO A 7 -3.973 2.908 -3.538 1.00 0.36 H new ATOM 0 HG2 PRO A 7 -2.293 5.357 -3.020 1.00 0.33 H new ATOM 0 HG3 PRO A 7 -2.865 4.160 -1.875 1.00 0.33 H new ATOM 0 HD2 PRO A 7 -0.258 4.253 -2.981 1.00 0.29 H new ATOM 0 HD3 PRO A 7 -0.940 2.894 -2.110 1.00 0.29 H new ATOM 126 N PHE A 8 -1.594 3.488 -7.214 1.00 0.29 N ATOM 127 CA PHE A 8 -1.354 4.172 -8.468 1.00 0.43 C ATOM 128 C PHE A 8 -2.699 4.591 -9.051 1.00 1.77 C ATOM 129 O PHE A 8 -2.735 5.674 -9.672 1.00 2.83 O ATOM 130 CB PHE A 8 -0.603 3.199 -9.388 1.00 2.29 C ATOM 131 CG PHE A 8 -0.553 3.578 -10.856 1.00 3.53 C ATOM 132 CD1 PHE A 8 -0.037 4.824 -11.254 1.00 3.41 C ATOM 133 CD2 PHE A 8 -1.023 2.675 -11.829 1.00 5.38 C ATOM 134 CE1 PHE A 8 0.012 5.164 -12.619 1.00 4.56 C ATOM 135 CE2 PHE A 8 -0.974 3.013 -13.192 1.00 6.52 C ATOM 136 CZ PHE A 8 -0.457 4.259 -13.587 1.00 5.93 C ATOM 137 OXT PHE A 8 -3.662 3.813 -8.863 1.00 2.76 O ATOM 0 H PHE A 8 -1.464 2.479 -7.289 1.00 0.29 H new ATOM 0 HA PHE A 8 -0.750 5.071 -8.343 1.00 0.43 H new ATOM 0 HB2 PHE A 8 0.419 3.101 -9.023 1.00 2.29 H new ATOM 0 HB3 PHE A 8 -1.068 2.217 -9.302 1.00 2.29 H new ATOM 0 HD1 PHE A 8 0.322 5.521 -10.511 1.00 3.41 H new ATOM 0 HD2 PHE A 8 -1.423 1.719 -11.526 1.00 5.38 H new ATOM 0 HE1 PHE A 8 0.410 6.121 -12.923 1.00 4.56 H new ATOM 0 HE2 PHE A 8 -1.333 2.316 -13.935 1.00 6.52 H new ATOM 0 HZ PHE A 8 -0.420 4.521 -14.634 1.00 5.93 H new