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= -0.419 K(o=-0.42,f=-2.2!) USER MOD Single : A 1 ASP N :NH3+ 179:sc= 0.588 (180deg=0.585) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.342 -5.507 6.005 1.00 0.13 N ATOM 2 CA ASP A 1 -1.313 -5.373 4.951 1.00 0.12 C ATOM 3 C ASP A 1 -1.009 -3.909 4.624 1.00 0.10 C ATOM 4 O ASP A 1 -0.379 -3.618 3.612 1.00 0.21 O ATOM 5 CB ASP A 1 -1.734 -6.136 3.685 1.00 0.30 C ATOM 6 CG ASP A 1 -1.912 -7.617 3.991 1.00 0.43 C ATOM 7 OD1 ASP A 1 -1.708 -7.947 5.182 1.00 1.50 O ATOM 8 OD2 ASP A 1 -2.300 -8.361 3.072 1.00 1.63 O ATOM 0 H1 ASP A 1 -2.528 -6.515 6.182 1.00 0.13 H new ATOM 0 H2 ASP A 1 -2.003 -5.059 6.880 1.00 0.13 H new ATOM 0 H3 ASP A 1 -3.219 -5.042 5.695 1.00 0.13 H new ATOM 0 HA ASP A 1 -0.394 -5.813 5.338 1.00 0.12 H new ATOM 0 HB2 ASP A 1 -2.666 -5.724 3.298 1.00 0.30 H new ATOM 0 HB3 ASP A 1 -0.981 -6.007 2.908 1.00 0.30 H new ATOM 15 N ARG A 2 -1.403 -2.943 5.465 1.00 0.09 N ATOM 16 CA ARG A 2 -1.316 -1.533 5.101 1.00 0.11 C ATOM 17 C ARG A 2 0.025 -0.953 5.535 1.00 0.15 C ATOM 18 O ARG A 2 0.094 0.158 6.053 1.00 0.25 O ATOM 19 CB ARG A 2 -2.501 -0.760 5.699 1.00 0.17 C ATOM 20 CG ARG A 2 -2.778 0.508 4.880 1.00 0.33 C ATOM 21 CD ARG A 2 -3.819 1.387 5.580 1.00 0.31 C ATOM 22 NE ARG A 2 -3.227 2.136 6.700 1.00 1.60 N ATOM 23 CZ ARG A 2 -3.918 2.786 7.647 1.00 2.37 C ATOM 24 NH1 ARG A 2 -5.248 2.690 7.695 1.00 2.31 N ATOM 25 NH2 ARG A 2 -3.278 3.538 8.543 1.00 3.86 N ATOM 0 H ARG A 2 -1.782 -3.116 6.396 1.00 0.09 H new ATOM 0 HA ARG A 2 -1.373 -1.436 4.017 1.00 0.11 H new ATOM 0 HB2 ARG A 2 -3.388 -1.394 5.712 1.00 0.17 H new ATOM 0 HB3 ARG A 2 -2.285 -0.493 6.733 1.00 0.17 H new ATOM 0 HG2 ARG A 2 -1.853 1.069 4.744 1.00 0.33 H new ATOM 0 HG3 ARG A 2 -3.134 0.235 3.887 1.00 0.33 H new ATOM 0 HD2 ARG A 2 -4.250 2.085 4.862 1.00 0.31 H new ATOM 0 HD3 ARG A 2 -4.634 0.764 5.948 1.00 0.31 H new ATOM 0 HE ARG A 2 -2.209 2.163 6.760 1.00 1.60 H new ATOM 0 HH11 ARG A 2 -5.743 2.120 7.009 1.00 2.31 H new ATOM 0 HH12 ARG A 2 -5.769 3.186 8.418 1.00 2.31 H new ATOM 0 HH21 ARG A 2 -2.262 3.619 8.508 1.00 3.86 H new ATOM 0 HH22 ARG A 2 -3.805 4.032 9.263 1.00 3.86 H new ATOM 39 N VAL A 3 1.082 -1.727 5.318 1.00 0.18 N ATOM 40 CA VAL A 3 2.454 -1.327 5.543 1.00 0.21 C ATOM 41 C VAL A 3 3.062 -0.880 4.222 1.00 0.19 C ATOM 42 O VAL A 3 3.951 -0.034 4.204 1.00 0.22 O ATOM 43 CB VAL A 3 3.204 -2.502 6.191 1.00 0.25 C ATOM 44 CG1 VAL A 3 4.719 -2.288 6.256 1.00 0.43 C ATOM 45 CG2 VAL A 3 2.651 -2.721 7.606 1.00 0.31 C ATOM 0 H VAL A 3 0.998 -2.682 4.969 1.00 0.18 H new ATOM 0 HA VAL A 3 2.523 -0.480 6.226 1.00 0.21 H new ATOM 0 HB VAL A 3 3.041 -3.380 5.565 1.00 0.25 H new ATOM 0 HG11 VAL A 3 5.189 -3.153 6.724 1.00 0.43 H new ATOM 0 HG12 VAL A 3 5.112 -2.163 5.247 1.00 0.43 H new ATOM 0 HG13 VAL A 3 4.936 -1.396 6.843 1.00 0.43 H new ATOM 0 HG21 VAL A 3 3.175 -3.553 8.077 1.00 0.31 H new ATOM 0 HG22 VAL A 3 2.798 -1.818 8.198 1.00 0.31 H new ATOM 0 HG23 VAL A 3 1.587 -2.949 7.549 1.00 0.31 H new ATOM 55 N TYR A 4 2.582 -1.434 3.110 1.00 0.17 N ATOM 56 CA TYR A 4 3.153 -1.160 1.812 1.00 0.19 C ATOM 57 C TYR A 4 2.057 -1.233 0.769 1.00 0.17 C ATOM 58 O TYR A 4 1.808 -2.287 0.194 1.00 0.24 O ATOM 59 CB TYR A 4 4.269 -2.175 1.559 1.00 0.26 C ATOM 60 CG TYR A 4 4.772 -2.199 0.127 1.00 0.36 C ATOM 61 CD1 TYR A 4 5.278 -1.028 -0.467 1.00 1.38 C ATOM 62 CD2 TYR A 4 4.648 -3.375 -0.636 1.00 1.68 C ATOM 63 CE1 TYR A 4 5.648 -1.031 -1.823 1.00 1.37 C ATOM 64 CE2 TYR A 4 5.017 -3.386 -1.992 1.00 1.78 C ATOM 65 CZ TYR A 4 5.520 -2.210 -2.591 1.00 0.65 C ATOM 66 OH TYR A 4 5.838 -2.188 -3.916 1.00 0.80 O ATOM 0 H TYR A 4 1.792 -2.079 3.093 1.00 0.17 H new ATOM 0 HA TYR A 4 3.585 -0.160 1.762 1.00 0.19 H new ATOM 0 HB2 TYR A 4 5.105 -1.953 2.223 1.00 0.26 H new ATOM 0 HB3 TYR A 4 3.908 -3.169 1.823 1.00 0.26 H new ATOM 0 HD1 TYR A 4 5.382 -0.127 0.119 1.00 1.38 H new ATOM 0 HD2 TYR A 4 4.267 -4.275 -0.176 1.00 1.68 H new ATOM 0 HE1 TYR A 4 6.031 -0.130 -2.279 1.00 1.37 H new ATOM 0 HE2 TYR A 4 4.916 -4.290 -2.574 1.00 1.78 H new ATOM 0 HH TYR A 4 5.696 -3.078 -4.301 1.00 0.80 H new ATOM 76 N ILE A 5 1.402 -0.096 0.541 1.00 0.14 N ATOM 77 CA ILE A 5 0.330 0.043 -0.425 1.00 0.15 C ATOM 78 C ILE A 5 0.789 1.099 -1.407 1.00 0.18 C ATOM 79 O ILE A 5 1.316 2.130 -0.995 1.00 0.26 O ATOM 80 CB ILE A 5 -0.983 0.445 0.277 1.00 0.15 C ATOM 81 CG1 ILE A 5 -1.376 -0.588 1.340 1.00 0.14 C ATOM 82 CG2 ILE A 5 -2.147 0.602 -0.716 1.00 0.21 C ATOM 83 CD1 ILE A 5 -1.468 -1.990 0.744 1.00 0.13 C ATOM 0 H ILE A 5 1.612 0.770 1.037 1.00 0.14 H new ATOM 0 HA ILE A 5 0.122 -0.895 -0.939 1.00 0.15 H new ATOM 0 HB ILE A 5 -0.796 1.409 0.749 1.00 0.15 H new ATOM 0 HG12 ILE A 5 -0.642 -0.581 2.146 1.00 0.14 H new ATOM 0 HG13 ILE A 5 -2.335 -0.314 1.780 1.00 0.14 H new ATOM 0 HG21 ILE A 5 -3.050 0.886 -0.176 1.00 0.21 H new ATOM 0 HG22 ILE A 5 -1.902 1.375 -1.444 1.00 0.21 H new ATOM 0 HG23 ILE A 5 -2.315 -0.343 -1.232 1.00 0.21 H new ATOM 0 HD11 ILE A 5 -1.748 -2.699 1.523 1.00 0.13 H new ATOM 0 HD12 ILE A 5 -2.220 -2.001 -0.045 1.00 0.13 H new ATOM 0 HD13 ILE A 5 -0.501 -2.272 0.327 1.00 0.13 H new ATOM 95 N HIS A 6 0.590 0.842 -2.697 1.00 0.16 N ATOM 96 CA HIS A 6 1.035 1.733 -3.749 1.00 0.28 C ATOM 97 C HIS A 6 -0.158 2.031 -4.667 1.00 0.35 C ATOM 98 O HIS A 6 -0.274 1.489 -5.765 1.00 0.48 O ATOM 99 CB HIS A 6 2.242 1.098 -4.457 1.00 0.36 C ATOM 100 CG HIS A 6 2.018 -0.332 -4.880 1.00 0.36 C ATOM 101 ND1 HIS A 6 1.199 -0.732 -5.904 1.00 0.37 N ATOM 102 CD2 HIS A 6 2.474 -1.457 -4.248 1.00 0.40 C ATOM 103 CE1 HIS A 6 1.132 -2.067 -5.874 1.00 0.42 C ATOM 104 NE2 HIS A 6 1.906 -2.562 -4.893 1.00 0.45 N ATOM 0 H HIS A 6 0.114 0.006 -3.037 1.00 0.16 H new ATOM 0 HA HIS A 6 1.379 2.694 -3.366 1.00 0.28 H new ATOM 0 HB2 HIS A 6 2.489 1.692 -5.337 1.00 0.36 H new ATOM 0 HB3 HIS A 6 3.104 1.139 -3.792 1.00 0.36 H new ATOM 0 HD1 HIS A 6 0.726 -0.121 -6.569 1.00 0.37 H new ATOM 0 HD2 HIS A 6 3.149 -1.487 -3.405 1.00 0.40 H new ATOM 0 HE1 HIS A 6 0.537 -2.666 -6.547 1.00 0.42 H new ATOM 112 N PRO A 7 -1.097 2.865 -4.210 1.00 0.33 N ATOM 113 CA PRO A 7 -2.306 3.165 -4.947 1.00 0.36 C ATOM 114 C PRO A 7 -1.950 4.110 -6.093 1.00 0.41 C ATOM 115 O PRO A 7 -1.967 5.329 -5.938 1.00 0.76 O ATOM 116 CB PRO A 7 -3.258 3.776 -3.920 1.00 0.42 C ATOM 117 CG PRO A 7 -2.317 4.442 -2.916 1.00 0.44 C ATOM 118 CD PRO A 7 -1.029 3.624 -2.980 1.00 0.34 C ATOM 0 HA PRO A 7 -2.781 2.299 -5.407 1.00 0.36 H new ATOM 0 HB2 PRO A 7 -3.933 4.499 -4.378 1.00 0.42 H new ATOM 0 HB3 PRO A 7 -3.879 3.016 -3.446 1.00 0.42 H new ATOM 0 HG2 PRO A 7 -2.136 5.485 -3.176 1.00 0.44 H new ATOM 0 HG3 PRO A 7 -2.741 4.433 -1.912 1.00 0.44 H new ATOM 0 HD2 PRO A 7 -0.154 4.274 -2.971 1.00 0.34 H new ATOM 0 HD3 PRO A 7 -0.944 2.962 -2.118 1.00 0.34 H new ATOM 126 N PHE A 8 -1.580 3.510 -7.220 1.00 0.29 N ATOM 127 CA PHE A 8 -1.364 4.169 -8.491 1.00 0.45 C ATOM 128 C PHE A 8 -2.724 4.508 -9.090 1.00 1.75 C ATOM 129 O PHE A 8 -2.842 5.622 -9.642 1.00 2.85 O ATOM 130 CB PHE A 8 -0.571 3.213 -9.389 1.00 2.28 C ATOM 131 CG PHE A 8 -0.514 3.608 -10.851 1.00 3.50 C ATOM 132 CD1 PHE A 8 0.235 4.727 -11.256 1.00 3.98 C ATOM 133 CD2 PHE A 8 -1.217 2.854 -11.809 1.00 4.84 C ATOM 134 CE1 PHE A 8 0.290 5.084 -12.616 1.00 5.14 C ATOM 135 CE2 PHE A 8 -1.159 3.208 -13.169 1.00 5.94 C ATOM 136 CZ PHE A 8 -0.404 4.322 -13.573 1.00 5.89 C ATOM 137 OXT PHE A 8 -3.612 3.633 -8.987 1.00 2.68 O ATOM 0 H PHE A 8 -1.417 2.504 -7.268 1.00 0.29 H new ATOM 0 HA PHE A 8 -0.798 5.094 -8.382 1.00 0.45 H new ATOM 0 HB2 PHE A 8 0.448 3.141 -9.008 1.00 2.28 H new ATOM 0 HB3 PHE A 8 -1.011 2.219 -9.314 1.00 2.28 H new ATOM 0 HD1 PHE A 8 0.769 5.313 -10.522 1.00 3.98 H new ATOM 0 HD2 PHE A 8 -1.803 2.001 -11.499 1.00 4.84 H new ATOM 0 HE1 PHE A 8 0.866 5.944 -12.925 1.00 5.14 H new ATOM 0 HE2 PHE A 8 -1.695 2.624 -13.903 1.00 5.94 H new ATOM 0 HZ PHE A 8 -0.357 4.593 -14.617 1.00 5.89 H new TER 147 PHE A 8