USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 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 4 ASN :FLIP amide:sc= -0.236 F(o=-2!,f=-0.24) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0234 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -3.613 0.483 4.955 1.00 0.00 N ATOM 29 CA CYS A 3 -2.920 -0.849 5.019 1.00 0.00 C ATOM 30 C CYS A 3 -3.793 -1.967 4.441 1.00 0.00 C ATOM 31 O CYS A 3 -4.221 -2.867 5.136 1.00 0.00 O ATOM 32 CB CYS A 3 -2.566 -1.121 6.496 1.00 0.00 C ATOM 33 SG CYS A 3 -1.107 -0.287 7.166 1.00 0.00 S ATOM 0 HA CYS A 3 -2.015 -0.827 4.412 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.425 -0.841 7.106 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.426 -2.195 6.617 1.00 0.00 H new ATOM 38 N ASN A 4 -4.025 -1.846 3.161 1.00 0.00 N ATOM 39 CA ASN A 4 -4.861 -2.831 2.428 1.00 0.00 C ATOM 40 C ASN A 4 -4.065 -3.676 1.415 1.00 0.00 C ATOM 41 O ASN A 4 -3.557 -3.134 0.455 1.00 0.00 O ATOM 42 CB ASN A 4 -5.969 -2.083 1.701 1.00 0.00 C ATOM 43 CG ASN A 4 -5.436 -0.787 1.073 1.00 0.00 C ATOM 44 OD1 ASN A 4 -5.172 0.217 1.859 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -5.255 -0.676 -0.123 1.00 0.00 N flip ATOM 0 H ASN A 4 -3.661 -1.088 2.584 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.264 -3.526 3.164 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.394 -2.720 0.925 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.774 -1.850 2.398 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.460 -1.458 -0.745 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.898 0.200 -0.506 1.00 0.00 H new ATOM 52 N PRO A 5 -3.982 -4.967 1.630 1.00 0.00 N ATOM 53 CA PRO A 5 -4.727 -5.709 2.684 1.00 0.00 C ATOM 54 C PRO A 5 -4.062 -5.562 4.065 1.00 0.00 C ATOM 55 O PRO A 5 -4.731 -5.686 5.074 1.00 0.00 O ATOM 56 CB PRO A 5 -4.755 -7.144 2.202 1.00 0.00 C ATOM 57 CG PRO A 5 -3.560 -7.295 1.235 1.00 0.00 C ATOM 58 CD PRO A 5 -3.112 -5.876 0.825 1.00 0.00 C ATOM 0 HA PRO A 5 -5.735 -5.319 2.827 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.669 -7.838 3.038 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.695 -7.367 1.698 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.742 -7.831 1.717 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.848 -7.875 0.358 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.057 -5.713 1.044 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.245 -5.710 -0.244 1.00 0.00 H new ATOM 66 N ALA A 6 -2.774 -5.304 4.071 1.00 0.00 N ATOM 67 CA ALA A 6 -2.032 -5.146 5.364 1.00 0.00 C ATOM 68 C ALA A 6 -0.668 -4.456 5.180 1.00 0.00 C ATOM 69 O ALA A 6 0.375 -5.072 5.307 1.00 0.00 O ATOM 70 CB ALA A 6 -1.841 -6.536 5.973 1.00 0.00 C ATOM 0 H ALA A 6 -2.203 -5.196 3.233 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.616 -4.505 6.025 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.302 -6.449 6.917 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.815 -6.992 6.152 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.269 -7.159 5.285 1.00 0.00 H new ATOM 76 N CYS A 7 -0.730 -3.183 4.886 1.00 0.00 N ATOM 77 CA CYS A 7 0.490 -2.339 4.669 1.00 0.00 C ATOM 78 C CYS A 7 1.508 -3.021 3.723 1.00 0.00 C ATOM 79 O CYS A 7 2.700 -2.806 3.840 1.00 0.00 O ATOM 80 CB CYS A 7 1.159 -2.058 6.035 1.00 0.00 C ATOM 81 SG CYS A 7 0.138 -1.839 7.515 1.00 0.00 S ATOM 0 H CYS A 7 -1.608 -2.673 4.783 1.00 0.00 H new ATOM 0 HA CYS A 7 0.177 -1.408 4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.847 -2.880 6.234 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.763 -1.158 5.921 1.00 0.00 H new ATOM 86 N GLY A 8 0.996 -3.825 2.819 1.00 0.00 N ATOM 87 CA GLY A 8 1.854 -4.559 1.829 1.00 0.00 C ATOM 88 C GLY A 8 2.825 -3.582 1.173 1.00 0.00 C ATOM 89 O GLY A 8 4.029 -3.735 1.240 1.00 0.00 O ATOM 0 H GLY A 8 -0.003 -4.007 2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.405 -5.355 2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.230 -5.032 1.071 1.00 0.00 H new ATOM 93 N ARG A 9 2.228 -2.597 0.558 1.00 0.00 N ATOM 94 CA ARG A 9 2.995 -1.528 -0.143 1.00 0.00 C ATOM 95 C ARG A 9 3.035 -0.309 0.797 1.00 0.00 C ATOM 96 O ARG A 9 3.390 0.782 0.392 1.00 0.00 O ATOM 97 CB ARG A 9 2.262 -1.202 -1.458 1.00 0.00 C ATOM 98 CG ARG A 9 2.091 -2.490 -2.314 1.00 0.00 C ATOM 99 CD ARG A 9 3.457 -3.050 -2.769 1.00 0.00 C ATOM 100 NE ARG A 9 4.166 -1.997 -3.563 1.00 0.00 N ATOM 101 CZ ARG A 9 5.415 -2.142 -3.930 1.00 0.00 C ATOM 102 NH1 ARG A 9 6.083 -3.219 -3.612 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.965 -1.181 -4.619 1.00 0.00 N ATOM 0 H ARG A 9 1.215 -2.487 0.512 1.00 0.00 H new ATOM 0 HA ARG A 9 4.014 -1.831 -0.383 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.285 -0.769 -1.240 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.823 -0.455 -2.020 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.561 -3.246 -1.735 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.477 -2.269 -3.187 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.055 -3.338 -1.904 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.316 -3.947 -3.372 1.00 0.00 H new ATOM 0 HE ARG A 9 3.665 -1.148 -3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.632 -3.958 -3.072 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.055 -3.321 -3.903 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.424 -0.349 -4.856 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.936 -1.261 -4.921 1.00 0.00 H new ATOM 117 N HIS A 10 2.664 -0.559 2.034 1.00 0.00 N ATOM 118 CA HIS A 10 2.626 0.476 3.114 1.00 0.00 C ATOM 119 C HIS A 10 1.772 1.638 2.619 1.00 0.00 C ATOM 120 O HIS A 10 2.218 2.746 2.393 1.00 0.00 O ATOM 121 CB HIS A 10 4.080 0.906 3.426 1.00 0.00 C ATOM 122 CG HIS A 10 4.847 -0.353 3.841 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.838 -0.873 5.023 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.670 -1.188 3.104 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.582 -1.933 5.038 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.120 -2.166 3.866 1.00 0.00 N ATOM 0 H HIS A 10 2.373 -1.485 2.349 1.00 0.00 H new ATOM 0 HA HIS A 10 2.185 0.096 4.035 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.541 1.366 2.552 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.099 1.648 4.224 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.908 -1.058 2.059 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.740 -2.550 5.910 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.744 -2.929 3.603 1.00 0.00 H new ATOM 134 N TYR A 11 0.525 1.277 2.475 1.00 0.00 N ATOM 135 CA TYR A 11 -0.533 2.203 1.999 1.00 0.00 C ATOM 136 C TYR A 11 -0.681 3.444 2.903 1.00 0.00 C ATOM 137 O TYR A 11 -0.203 3.460 4.020 1.00 0.00 O ATOM 138 CB TYR A 11 -1.839 1.386 1.928 1.00 0.00 C ATOM 139 CG TYR A 11 -1.600 0.130 1.060 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.753 0.205 -0.309 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.218 -1.079 1.616 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.531 -0.897 -1.107 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.996 -2.177 0.817 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.150 -2.095 -0.549 1.00 0.00 C ATOM 145 OH TYR A 11 -0.927 -3.203 -1.340 1.00 0.00 O ATOM 0 H TYR A 11 0.188 0.336 2.678 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.271 2.601 1.019 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.157 1.097 2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.639 1.991 1.502 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.051 1.139 -0.762 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.093 -1.161 2.686 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.657 -0.819 -2.177 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.698 -3.113 1.266 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.664 -3.960 -0.776 1.00 0.00 H new