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+ 153:sc= 1.06 (180deg=0.359) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.787 K(o=-0.79,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.316 -5.451 6.117 1.00 0.12 N ATOM 2 CA ASP A 1 -1.393 -5.352 4.964 1.00 0.10 C ATOM 3 C ASP A 1 -1.069 -3.899 4.603 1.00 0.07 C ATOM 4 O ASP A 1 -0.579 -3.625 3.513 1.00 0.11 O ATOM 5 CB ASP A 1 -1.979 -6.082 3.749 1.00 0.23 C ATOM 6 CG ASP A 1 -2.292 -7.519 4.132 1.00 0.33 C ATOM 7 OD1 ASP A 1 -3.204 -7.652 4.979 1.00 1.82 O ATOM 8 OD2 ASP A 1 -1.547 -8.418 3.700 1.00 1.61 O ATOM 0 H1 ASP A 1 -2.857 -6.337 6.054 1.00 0.12 H new ATOM 0 H2 ASP A 1 -1.769 -5.442 7.001 1.00 0.12 H new ATOM 0 H3 ASP A 1 -2.972 -4.644 6.107 1.00 0.12 H new ATOM 0 HA ASP A 1 -0.458 -5.830 5.257 1.00 0.10 H new ATOM 0 HB2 ASP A 1 -2.884 -5.578 3.409 1.00 0.23 H new ATOM 0 HB3 ASP A 1 -1.271 -6.060 2.920 1.00 0.23 H new ATOM 15 N ARG A 2 -1.290 -2.924 5.495 1.00 0.09 N ATOM 16 CA ARG A 2 -1.178 -1.519 5.125 1.00 0.09 C ATOM 17 C ARG A 2 0.211 -1.009 5.491 1.00 0.12 C ATOM 18 O ARG A 2 0.364 0.052 6.084 1.00 0.18 O ATOM 19 CB ARG A 2 -2.303 -0.706 5.781 1.00 0.14 C ATOM 20 CG ARG A 2 -2.480 0.646 5.073 1.00 0.18 C ATOM 21 CD ARG A 2 -3.581 1.468 5.761 1.00 0.18 C ATOM 22 NE ARG A 2 -4.777 1.622 4.915 1.00 2.10 N ATOM 23 CZ ARG A 2 -5.926 2.190 5.308 1.00 2.80 C ATOM 24 NH1 ARG A 2 -6.064 2.628 6.560 1.00 2.24 N ATOM 25 NH2 ARG A 2 -6.936 2.320 4.446 1.00 4.72 N ATOM 0 H ARG A 2 -1.545 -3.087 6.469 1.00 0.09 H new ATOM 0 HA ARG A 2 -1.297 -1.402 4.048 1.00 0.09 H new ATOM 0 HB2 ARG A 2 -3.236 -1.268 5.740 1.00 0.14 H new ATOM 0 HB3 ARG A 2 -2.074 -0.543 6.834 1.00 0.14 H new ATOM 0 HG2 ARG A 2 -1.540 1.198 5.089 1.00 0.18 H new ATOM 0 HG3 ARG A 2 -2.737 0.485 4.026 1.00 0.18 H new ATOM 0 HD2 ARG A 2 -3.861 0.984 6.697 1.00 0.18 H new ATOM 0 HD3 ARG A 2 -3.190 2.453 6.016 1.00 0.18 H new ATOM 0 HE ARG A 2 -4.727 1.270 3.959 1.00 2.10 H new ATOM 0 HH11 ARG A 2 -5.294 2.531 7.222 1.00 2.24 H new ATOM 0 HH12 ARG A 2 -6.940 3.060 6.856 1.00 2.24 H new ATOM 0 HH21 ARG A 2 -6.834 1.987 3.487 1.00 4.72 H new ATOM 0 HH22 ARG A 2 -7.810 2.752 4.746 1.00 4.72 H new ATOM 39 N VAL A 3 1.225 -1.793 5.142 1.00 0.13 N ATOM 40 CA VAL A 3 2.621 -1.438 5.335 1.00 0.16 C ATOM 41 C VAL A 3 3.188 -0.933 4.018 1.00 0.15 C ATOM 42 O VAL A 3 4.122 -0.137 4.005 1.00 0.17 O ATOM 43 CB VAL A 3 3.367 -2.654 5.910 1.00 0.21 C ATOM 44 CG1 VAL A 3 4.891 -2.566 5.784 1.00 0.30 C ATOM 45 CG2 VAL A 3 3.005 -2.789 7.393 1.00 0.26 C ATOM 0 H VAL A 3 1.095 -2.708 4.710 1.00 0.13 H new ATOM 0 HA VAL A 3 2.739 -0.629 6.055 1.00 0.16 H new ATOM 0 HB VAL A 3 3.055 -3.520 5.327 1.00 0.21 H new ATOM 0 HG11 VAL A 3 5.344 -3.460 6.212 1.00 0.30 H new ATOM 0 HG12 VAL A 3 5.165 -2.488 4.732 1.00 0.30 H new ATOM 0 HG13 VAL A 3 5.250 -1.686 6.318 1.00 0.30 H new ATOM 0 HG21 VAL A 3 3.526 -3.647 7.818 1.00 0.26 H new ATOM 0 HG22 VAL A 3 3.303 -1.885 7.924 1.00 0.26 H new ATOM 0 HG23 VAL A 3 1.929 -2.931 7.493 1.00 0.26 H new ATOM 55 N TYR A 4 2.620 -1.380 2.901 1.00 0.12 N ATOM 56 CA TYR A 4 3.128 -1.049 1.594 1.00 0.15 C ATOM 57 C TYR A 4 1.968 -1.102 0.620 1.00 0.14 C ATOM 58 O TYR A 4 1.711 -2.128 -0.003 1.00 0.19 O ATOM 59 CB TYR A 4 4.220 -2.061 1.252 1.00 0.21 C ATOM 60 CG TYR A 4 4.695 -2.006 -0.184 1.00 0.31 C ATOM 61 CD1 TYR A 4 5.387 -0.878 -0.661 1.00 2.05 C ATOM 62 CD2 TYR A 4 4.394 -3.065 -1.059 1.00 2.03 C ATOM 63 CE1 TYR A 4 5.802 -0.821 -2.003 1.00 2.10 C ATOM 64 CE2 TYR A 4 4.802 -3.014 -2.399 1.00 2.06 C ATOM 65 CZ TYR A 4 5.531 -1.903 -2.874 1.00 0.58 C ATOM 66 OH TYR A 4 5.950 -1.884 -4.170 1.00 0.73 O ATOM 0 H TYR A 4 1.796 -1.981 2.888 1.00 0.12 H new ATOM 0 HA TYR A 4 3.562 -0.050 1.550 1.00 0.15 H new ATOM 0 HB2 TYR A 4 5.072 -1.894 1.911 1.00 0.21 H new ATOM 0 HB3 TYR A 4 3.847 -3.064 1.461 1.00 0.21 H new ATOM 0 HD1 TYR A 4 5.600 -0.055 0.005 1.00 2.05 H new ATOM 0 HD2 TYR A 4 3.846 -3.922 -0.697 1.00 2.03 H new ATOM 0 HE1 TYR A 4 6.328 0.048 -2.369 1.00 2.10 H new ATOM 0 HE2 TYR A 4 4.558 -3.826 -3.068 1.00 2.06 H new ATOM 0 HH TYR A 4 5.674 -2.712 -4.615 1.00 0.73 H new ATOM 76 N ILE A 5 1.249 0.010 0.519 1.00 0.11 N ATOM 77 CA ILE A 5 0.144 0.151 -0.408 1.00 0.13 C ATOM 78 C ILE A 5 0.575 1.214 -1.393 1.00 0.16 C ATOM 79 O ILE A 5 1.010 2.291 -0.990 1.00 0.20 O ATOM 80 CB ILE A 5 -1.145 0.548 0.336 1.00 0.13 C ATOM 81 CG1 ILE A 5 -1.517 -0.506 1.388 1.00 0.14 C ATOM 82 CG2 ILE A 5 -2.358 0.762 -0.591 1.00 0.19 C ATOM 83 CD1 ILE A 5 -1.515 -1.927 0.813 1.00 0.14 C ATOM 0 H ILE A 5 1.421 0.842 1.084 1.00 0.11 H new ATOM 0 HA ILE A 5 -0.084 -0.785 -0.919 1.00 0.13 H new ATOM 0 HB ILE A 5 -0.917 1.503 0.809 1.00 0.13 H new ATOM 0 HG12 ILE A 5 -0.813 -0.451 2.219 1.00 0.14 H new ATOM 0 HG13 ILE A 5 -2.504 -0.281 1.791 1.00 0.14 H new ATOM 0 HG21 ILE A 5 -3.227 1.039 0.005 1.00 0.19 H new ATOM 0 HG22 ILE A 5 -2.137 1.558 -1.302 1.00 0.19 H new ATOM 0 HG23 ILE A 5 -2.569 -0.160 -1.133 1.00 0.19 H new ATOM 0 HD11 ILE A 5 -1.784 -2.637 1.595 1.00 0.14 H new ATOM 0 HD12 ILE A 5 -2.238 -1.992 0.000 1.00 0.14 H new ATOM 0 HD13 ILE A 5 -0.521 -2.165 0.434 1.00 0.14 H new ATOM 95 N HIS A 6 0.426 0.914 -2.678 1.00 0.15 N ATOM 96 CA HIS A 6 0.708 1.848 -3.741 1.00 0.24 C ATOM 97 C HIS A 6 -0.575 2.005 -4.565 1.00 0.29 C ATOM 98 O HIS A 6 -0.760 1.346 -5.582 1.00 0.40 O ATOM 99 CB HIS A 6 1.925 1.347 -4.535 1.00 0.30 C ATOM 100 CG HIS A 6 1.814 -0.076 -5.026 1.00 0.31 C ATOM 101 ND1 HIS A 6 1.048 -0.486 -6.089 1.00 0.31 N ATOM 102 CD2 HIS A 6 2.341 -1.197 -4.439 1.00 0.35 C ATOM 103 CE1 HIS A 6 1.056 -1.822 -6.106 1.00 0.36 C ATOM 104 NE2 HIS A 6 1.845 -2.307 -5.133 1.00 0.38 N ATOM 0 H HIS A 6 0.102 0.004 -3.006 1.00 0.15 H new ATOM 0 HA HIS A 6 0.982 2.839 -3.380 1.00 0.24 H new ATOM 0 HB2 HIS A 6 2.077 2.002 -5.393 1.00 0.30 H new ATOM 0 HB3 HIS A 6 2.812 1.432 -3.907 1.00 0.30 H new ATOM 0 HD1 HIS A 6 0.560 0.121 -6.748 1.00 0.31 H new ATOM 0 HD2 HIS A 6 3.015 -1.220 -3.596 1.00 0.35 H new ATOM 0 HE1 HIS A 6 0.503 -2.430 -6.807 1.00 0.36 H new ATOM 112 N PRO A 7 -1.528 2.831 -4.126 1.00 0.26 N ATOM 113 CA PRO A 7 -2.752 3.055 -4.876 1.00 0.30 C ATOM 114 C PRO A 7 -2.465 4.074 -5.982 1.00 0.33 C ATOM 115 O PRO A 7 -2.967 5.197 -5.950 1.00 0.64 O ATOM 116 CB PRO A 7 -3.754 3.543 -3.829 1.00 0.34 C ATOM 117 CG PRO A 7 -2.883 4.247 -2.787 1.00 0.33 C ATOM 118 CD PRO A 7 -1.504 3.599 -2.899 1.00 0.27 C ATOM 0 HA PRO A 7 -3.149 2.175 -5.383 1.00 0.30 H new ATOM 0 HB2 PRO A 7 -4.486 4.224 -4.263 1.00 0.34 H new ATOM 0 HB3 PRO A 7 -4.310 2.714 -3.391 1.00 0.34 H new ATOM 0 HG2 PRO A 7 -2.830 5.318 -2.980 1.00 0.33 H new ATOM 0 HG3 PRO A 7 -3.294 4.124 -1.785 1.00 0.33 H new ATOM 0 HD2 PRO A 7 -0.718 4.354 -2.925 1.00 0.27 H new ATOM 0 HD3 PRO A 7 -1.302 2.958 -2.041 1.00 0.27 H new ATOM 126 N PHE A 8 -1.609 3.695 -6.931 1.00 0.23 N ATOM 127 CA PHE A 8 -1.191 4.496 -8.064 1.00 0.36 C ATOM 128 C PHE A 8 -0.697 3.554 -9.158 1.00 1.43 C ATOM 129 O PHE A 8 -0.470 2.367 -8.824 1.00 2.85 O ATOM 130 CB PHE A 8 -0.092 5.482 -7.635 1.00 1.83 C ATOM 131 CG PHE A 8 -0.438 6.921 -7.956 1.00 2.79 C ATOM 132 CD1 PHE A 8 -0.582 7.319 -9.296 1.00 2.97 C ATOM 133 CD2 PHE A 8 -0.639 7.855 -6.922 1.00 4.17 C ATOM 134 CE1 PHE A 8 -0.918 8.649 -9.605 1.00 3.81 C ATOM 135 CE2 PHE A 8 -0.968 9.186 -7.230 1.00 5.07 C ATOM 136 CZ PHE A 8 -1.107 9.585 -8.572 1.00 4.67 C ATOM 137 OXT PHE A 8 -0.538 4.044 -10.295 1.00 2.49 O ATOM 0 H PHE A 8 -1.171 2.774 -6.923 1.00 0.23 H new ATOM 0 HA PHE A 8 -2.025 5.084 -8.446 1.00 0.36 H new ATOM 0 HB2 PHE A 8 0.079 5.385 -6.563 1.00 1.83 H new ATOM 0 HB3 PHE A 8 0.841 5.218 -8.132 1.00 1.83 H new ATOM 0 HD1 PHE A 8 -0.434 6.602 -10.090 1.00 2.97 H new ATOM 0 HD2 PHE A 8 -0.540 7.548 -5.891 1.00 4.17 H new ATOM 0 HE1 PHE A 8 -1.031 8.952 -10.635 1.00 3.81 H new ATOM 0 HE2 PHE A 8 -1.114 9.903 -6.436 1.00 5.07 H new ATOM 0 HZ PHE A 8 -1.358 10.608 -8.809 1.00 4.67 H new