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 Single : A 1 ASP N :NH3+ -176:sc= 0.444 (180deg=0.433) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.87 K(o=-0.87,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.268 -5.478 6.028 1.00 0.13 N ATOM 2 CA ASP A 1 -1.291 -5.339 4.926 1.00 0.13 C ATOM 3 C ASP A 1 -0.999 -3.874 4.598 1.00 0.10 C ATOM 4 O ASP A 1 -0.472 -3.570 3.533 1.00 0.13 O ATOM 5 CB ASP A 1 -1.778 -6.092 3.679 1.00 0.26 C ATOM 6 CG ASP A 1 -1.994 -7.563 4.010 1.00 0.36 C ATOM 7 OD1 ASP A 1 -1.636 -7.910 5.159 1.00 1.51 O ATOM 8 OD2 ASP A 1 -2.571 -8.274 3.167 1.00 1.53 O ATOM 0 H1 ASP A 1 -2.386 -6.484 6.263 1.00 0.13 H new ATOM 0 H2 ASP A 1 -1.923 -4.965 6.864 1.00 0.13 H new ATOM 0 H3 ASP A 1 -3.183 -5.082 5.732 1.00 0.13 H new ATOM 0 HA ASP A 1 -0.354 -5.784 5.261 1.00 0.13 H new ATOM 0 HB2 ASP A 1 -2.707 -5.652 3.318 1.00 0.26 H new ATOM 0 HB3 ASP A 1 -1.047 -5.995 2.877 1.00 0.26 H new ATOM 15 N ARG A 2 -1.288 -2.923 5.495 1.00 0.09 N ATOM 16 CA ARG A 2 -1.206 -1.509 5.151 1.00 0.08 C ATOM 17 C ARG A 2 0.172 -0.968 5.512 1.00 0.10 C ATOM 18 O ARG A 2 0.301 0.108 6.087 1.00 0.16 O ATOM 19 CB ARG A 2 -2.331 -0.728 5.840 1.00 0.16 C ATOM 20 CG ARG A 2 -2.592 0.582 5.086 1.00 0.16 C ATOM 21 CD ARG A 2 -3.569 1.464 5.876 1.00 0.25 C ATOM 22 NE ARG A 2 -2.909 2.660 6.424 1.00 1.81 N ATOM 23 CZ ARG A 2 -2.626 3.771 5.730 1.00 3.00 C ATOM 24 NH1 ARG A 2 -2.936 3.847 4.435 1.00 3.66 N ATOM 25 NH2 ARG A 2 -2.035 4.805 6.330 1.00 4.40 N ATOM 0 H ARG A 2 -1.578 -3.110 6.455 1.00 0.09 H new ATOM 0 HA ARG A 2 -1.339 -1.386 4.076 1.00 0.08 H new ATOM 0 HB2 ARG A 2 -3.240 -1.330 5.868 1.00 0.16 H new ATOM 0 HB3 ARG A 2 -2.058 -0.515 6.874 1.00 0.16 H new ATOM 0 HG2 ARG A 2 -1.653 1.114 4.932 1.00 0.16 H new ATOM 0 HG3 ARG A 2 -3.002 0.366 4.099 1.00 0.16 H new ATOM 0 HD2 ARG A 2 -4.390 1.768 5.227 1.00 0.25 H new ATOM 0 HD3 ARG A 2 -4.004 0.884 6.690 1.00 0.25 H new ATOM 0 HE ARG A 2 -2.646 2.642 7.409 1.00 1.81 H new ATOM 0 HH11 ARG A 2 -3.389 3.059 3.972 1.00 3.66 H new ATOM 0 HH12 ARG A 2 -2.720 4.693 3.908 1.00 3.66 H new ATOM 0 HH21 ARG A 2 -1.797 4.752 7.320 1.00 4.40 H new ATOM 0 HH22 ARG A 2 -1.821 5.649 5.799 1.00 4.40 H new ATOM 39 N VAL A 3 1.201 -1.734 5.169 1.00 0.10 N ATOM 40 CA VAL A 3 2.588 -1.358 5.359 1.00 0.14 C ATOM 41 C VAL A 3 3.161 -0.896 4.028 1.00 0.13 C ATOM 42 O VAL A 3 4.085 -0.088 3.994 1.00 0.17 O ATOM 43 CB VAL A 3 3.339 -2.546 5.983 1.00 0.16 C ATOM 44 CG1 VAL A 3 4.862 -2.438 5.873 1.00 0.23 C ATOM 45 CG2 VAL A 3 2.955 -2.636 7.464 1.00 0.22 C ATOM 0 H VAL A 3 1.087 -2.653 4.742 1.00 0.10 H new ATOM 0 HA VAL A 3 2.693 -0.521 6.049 1.00 0.14 H new ATOM 0 HB VAL A 3 3.048 -3.438 5.428 1.00 0.16 H new ATOM 0 HG11 VAL A 3 5.323 -3.311 6.335 1.00 0.23 H new ATOM 0 HG12 VAL A 3 5.148 -2.389 4.822 1.00 0.23 H new ATOM 0 HG13 VAL A 3 5.201 -1.536 6.383 1.00 0.23 H new ATOM 0 HG21 VAL A 3 3.478 -3.474 7.925 1.00 0.22 H new ATOM 0 HG22 VAL A 3 3.234 -1.711 7.969 1.00 0.22 H new ATOM 0 HG23 VAL A 3 1.879 -2.787 7.552 1.00 0.22 H new ATOM 55 N TYR A 4 2.604 -1.388 2.922 1.00 0.11 N ATOM 56 CA TYR A 4 3.108 -1.088 1.606 1.00 0.15 C ATOM 57 C TYR A 4 1.939 -1.154 0.641 1.00 0.14 C ATOM 58 O TYR A 4 1.655 -2.199 0.063 1.00 0.21 O ATOM 59 CB TYR A 4 4.192 -2.112 1.276 1.00 0.20 C ATOM 60 CG TYR A 4 4.615 -2.121 -0.178 1.00 0.36 C ATOM 61 CD1 TYR A 4 5.175 -0.969 -0.758 1.00 1.37 C ATOM 62 CD2 TYR A 4 4.377 -3.260 -0.966 1.00 1.70 C ATOM 63 CE1 TYR A 4 5.514 -0.963 -2.121 1.00 1.36 C ATOM 64 CE2 TYR A 4 4.719 -3.265 -2.327 1.00 1.81 C ATOM 65 CZ TYR A 4 5.309 -2.119 -2.908 1.00 0.69 C ATOM 66 OH TYR A 4 5.660 -2.109 -4.224 1.00 0.85 O ATOM 0 H TYR A 4 1.791 -2.004 2.926 1.00 0.11 H new ATOM 0 HA TYR A 4 3.550 -0.094 1.540 1.00 0.15 H new ATOM 0 HB2 TYR A 4 5.066 -1.912 1.896 1.00 0.20 H new ATOM 0 HB3 TYR A 4 3.832 -3.105 1.544 1.00 0.20 H new ATOM 0 HD1 TYR A 4 5.344 -0.089 -0.155 1.00 1.37 H new ATOM 0 HD2 TYR A 4 3.928 -4.136 -0.522 1.00 1.70 H new ATOM 0 HE1 TYR A 4 5.932 -0.073 -2.569 1.00 1.36 H new ATOM 0 HE2 TYR A 4 4.532 -4.142 -2.929 1.00 1.81 H new ATOM 0 HH TYR A 4 5.455 -2.980 -4.624 1.00 0.85 H new ATOM 76 N ILE A 5 1.245 -0.029 0.495 1.00 0.11 N ATOM 77 CA ILE A 5 0.141 0.106 -0.434 1.00 0.13 C ATOM 78 C ILE A 5 0.588 1.140 -1.442 1.00 0.15 C ATOM 79 O ILE A 5 1.079 2.201 -1.060 1.00 0.17 O ATOM 80 CB ILE A 5 -1.141 0.549 0.301 1.00 0.12 C ATOM 81 CG1 ILE A 5 -1.534 -0.459 1.387 1.00 0.17 C ATOM 82 CG2 ILE A 5 -2.360 0.754 -0.623 1.00 0.18 C ATOM 83 CD1 ILE A 5 -1.550 -1.897 0.858 1.00 0.18 C ATOM 0 H ILE A 5 1.440 0.820 1.026 1.00 0.11 H new ATOM 0 HA ILE A 5 -0.103 -0.839 -0.919 1.00 0.13 H new ATOM 0 HB ILE A 5 -0.885 1.515 0.737 1.00 0.12 H new ATOM 0 HG12 ILE A 5 -0.834 -0.387 2.219 1.00 0.17 H new ATOM 0 HG13 ILE A 5 -2.520 -0.205 1.777 1.00 0.17 H new ATOM 0 HG21 ILE A 5 -3.219 1.064 -0.028 1.00 0.18 H new ATOM 0 HG22 ILE A 5 -2.132 1.523 -1.361 1.00 0.18 H new ATOM 0 HG23 ILE A 5 -2.591 -0.181 -1.134 1.00 0.18 H new ATOM 0 HD11 ILE A 5 -1.834 -2.577 1.661 1.00 0.18 H new ATOM 0 HD12 ILE A 5 -2.270 -1.977 0.044 1.00 0.18 H new ATOM 0 HD13 ILE A 5 -0.558 -2.161 0.492 1.00 0.18 H new ATOM 95 N HIS A 6 0.389 0.839 -2.720 1.00 0.18 N ATOM 96 CA HIS A 6 0.678 1.759 -3.795 1.00 0.26 C ATOM 97 C HIS A 6 -0.626 1.977 -4.571 1.00 0.32 C ATOM 98 O HIS A 6 -0.898 1.307 -5.560 1.00 0.50 O ATOM 99 CB HIS A 6 1.839 1.201 -4.633 1.00 0.36 C ATOM 100 CG HIS A 6 1.647 -0.217 -5.109 1.00 0.40 C ATOM 101 ND1 HIS A 6 0.816 -0.597 -6.133 1.00 0.42 N ATOM 102 CD2 HIS A 6 2.143 -1.356 -4.533 1.00 0.45 C ATOM 103 CE1 HIS A 6 0.757 -1.932 -6.135 1.00 0.49 C ATOM 104 NE2 HIS A 6 1.566 -2.447 -5.192 1.00 0.51 N ATOM 0 H HIS A 6 0.020 -0.059 -3.034 1.00 0.18 H new ATOM 0 HA HIS A 6 1.014 2.735 -3.446 1.00 0.26 H new ATOM 0 HB2 HIS A 6 1.985 1.845 -5.501 1.00 0.36 H new ATOM 0 HB3 HIS A 6 2.753 1.251 -4.041 1.00 0.36 H new ATOM 0 HD1 HIS A 6 0.331 0.028 -6.777 1.00 0.42 H new ATOM 0 HD2 HIS A 6 2.851 -1.403 -3.718 1.00 0.45 H new ATOM 0 HE1 HIS A 6 0.143 -2.518 -6.803 1.00 0.49 H new ATOM 112 N PRO A 7 -1.502 2.876 -4.116 1.00 0.25 N ATOM 113 CA PRO A 7 -2.740 3.169 -4.818 1.00 0.30 C ATOM 114 C PRO A 7 -2.441 4.152 -5.954 1.00 0.33 C ATOM 115 O PRO A 7 -2.914 5.286 -5.944 1.00 0.60 O ATOM 116 CB PRO A 7 -3.660 3.736 -3.736 1.00 0.31 C ATOM 117 CG PRO A 7 -2.696 4.415 -2.762 1.00 0.26 C ATOM 118 CD PRO A 7 -1.382 3.652 -2.898 1.00 0.20 C ATOM 0 HA PRO A 7 -3.212 2.310 -5.294 1.00 0.30 H new ATOM 0 HB2 PRO A 7 -4.376 4.445 -4.151 1.00 0.31 H new ATOM 0 HB3 PRO A 7 -4.236 2.950 -3.247 1.00 0.31 H new ATOM 0 HG2 PRO A 7 -2.566 5.469 -3.008 1.00 0.26 H new ATOM 0 HG3 PRO A 7 -3.073 4.370 -1.740 1.00 0.26 H new ATOM 0 HD2 PRO A 7 -0.536 4.337 -2.952 1.00 0.20 H new ATOM 0 HD3 PRO A 7 -1.214 3.005 -2.037 1.00 0.20 H new ATOM 126 N PHE A 8 -1.603 3.728 -6.902 1.00 0.26 N ATOM 127 CA PHE A 8 -1.153 4.489 -8.052 1.00 0.37 C ATOM 128 C PHE A 8 -0.696 3.504 -9.124 1.00 1.45 C ATOM 129 O PHE A 8 -0.500 3.966 -10.268 1.00 2.25 O ATOM 130 CB PHE A 8 -0.012 5.432 -7.644 1.00 1.80 C ATOM 131 CG PHE A 8 -0.353 6.887 -7.876 1.00 2.81 C ATOM 132 CD1 PHE A 8 -0.136 7.463 -9.140 1.00 3.08 C ATOM 133 CD2 PHE A 8 -0.931 7.653 -6.848 1.00 4.16 C ATOM 134 CE1 PHE A 8 -0.470 8.809 -9.368 1.00 3.94 C ATOM 135 CE2 PHE A 8 -1.269 8.999 -7.075 1.00 5.11 C ATOM 136 CZ PHE A 8 -1.034 9.578 -8.334 1.00 4.76 C ATOM 137 OXT PHE A 8 -0.529 2.314 -8.766 1.00 2.57 O ATOM 0 H PHE A 8 -1.202 2.790 -6.879 1.00 0.26 H new ATOM 0 HA PHE A 8 -1.963 5.104 -8.446 1.00 0.37 H new ATOM 0 HB2 PHE A 8 0.221 5.280 -6.590 1.00 1.80 H new ATOM 0 HB3 PHE A 8 0.885 5.178 -8.209 1.00 1.80 H new ATOM 0 HD1 PHE A 8 0.288 6.870 -9.937 1.00 3.08 H new ATOM 0 HD2 PHE A 8 -1.116 7.207 -5.882 1.00 4.16 H new ATOM 0 HE1 PHE A 8 -0.294 9.253 -10.337 1.00 3.94 H new ATOM 0 HE2 PHE A 8 -1.709 9.587 -6.283 1.00 5.11 H new ATOM 0 HZ PHE A 8 -1.287 10.614 -8.508 1.00 4.76 H new