USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 ARG N :NH3+ -141:sc= -0.72 (180deg=-1.86!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.294 -0.806 0.179 1.00 22.32 N ATOM 2 CA ARG A 1 2.794 -0.731 -1.188 1.00 44.02 C ATOM 3 C ARG A 1 3.245 -2.104 -1.679 1.00 4.35 C ATOM 4 O ARG A 1 4.434 -2.361 -1.873 1.00 74.10 O ATOM 5 CB ARG A 1 3.956 0.261 -1.275 1.00 21.50 C ATOM 6 CG ARG A 1 3.561 1.692 -0.949 1.00 22.41 C ATOM 7 CD ARG A 1 3.802 2.016 0.517 1.00 32.53 C ATOM 8 NE ARG A 1 2.578 2.438 1.192 1.00 12.54 N ATOM 9 CZ ARG A 1 1.991 3.612 0.983 1.00 20.23 C ATOM 10 NH1 ARG A 1 2.514 4.474 0.122 1.00 35.11 N ATOM 11 NH2 ARG A 1 0.879 3.924 1.636 1.00 11.40 N ATOM 0 H1 ARG A 1 1.466 -0.185 0.280 1.00 22.32 H new ATOM 0 H2 ARG A 1 2.021 -1.786 0.396 1.00 22.32 H new ATOM 0 H3 ARG A 1 3.038 -0.500 0.838 1.00 22.32 H new ATOM 0 HA ARG A 1 1.981 -0.385 -1.827 1.00 44.02 H new ATOM 0 HB2 ARG A 1 4.744 -0.054 -0.591 1.00 21.50 H new ATOM 0 HB3 ARG A 1 4.375 0.229 -2.281 1.00 21.50 H new ATOM 0 HG2 ARG A 1 4.132 2.379 -1.573 1.00 22.41 H new ATOM 0 HG3 ARG A 1 2.508 1.844 -1.188 1.00 22.41 H new ATOM 0 HD2 ARG A 1 4.209 1.139 1.020 1.00 32.53 H new ATOM 0 HD3 ARG A 1 4.550 2.805 0.596 1.00 32.53 H new ATOM 0 HE ARG A 1 2.150 1.797 1.860 1.00 12.54 H new ATOM 0 HH11 ARG A 1 3.369 4.237 -0.382 1.00 35.11 H new ATOM 0 HH12 ARG A 1 2.062 5.374 -0.037 1.00 35.11 H new ATOM 0 HH21 ARG A 1 0.474 3.263 2.299 1.00 11.40 H new ATOM 0 HH22 ARG A 1 0.429 4.825 1.475 1.00 11.40 H new ATOM 25 N PRO A 2 2.276 -3.007 -1.883 1.00 74.40 N ATOM 26 CA PRO A 2 2.548 -4.369 -2.353 1.00 44.20 C ATOM 27 C PRO A 2 3.017 -4.398 -3.804 1.00 33.31 C ATOM 28 O PRO A 2 2.926 -3.409 -4.531 1.00 2.31 O ATOM 29 CB PRO A 2 1.195 -5.070 -2.214 1.00 30.13 C ATOM 30 CG PRO A 2 0.190 -3.974 -2.297 1.00 51.31 C ATOM 31 CD PRO A 2 0.838 -2.769 -1.672 1.00 32.53 C ATOM 0 HA PRO A 2 3.349 -4.844 -1.786 1.00 44.20 H new ATOM 0 HB2 PRO A 2 1.046 -5.804 -3.006 1.00 30.13 H new ATOM 0 HB3 PRO A 2 1.121 -5.604 -1.267 1.00 30.13 H new ATOM 0 HG2 PRO A 2 -0.086 -3.775 -3.333 1.00 51.31 H new ATOM 0 HG3 PRO A 2 -0.725 -4.243 -1.769 1.00 51.31 H new ATOM 0 HD2 PRO A 2 0.510 -1.845 -2.147 1.00 32.53 H new ATOM 0 HD3 PRO A 2 0.596 -2.687 -0.613 1.00 32.53 H new ATOM 39 N PRO A 3 3.529 -5.559 -4.238 1.00 24.33 N ATOM 40 CA PRO A 3 4.021 -5.745 -5.606 1.00 61.51 C ATOM 41 C PRO A 3 2.893 -5.747 -6.632 1.00 62.42 C ATOM 42 O PRO A 3 1.796 -6.233 -6.362 1.00 32.51 O ATOM 43 CB PRO A 3 4.700 -7.116 -5.555 1.00 63.35 C ATOM 44 CG PRO A 3 4.024 -7.833 -4.438 1.00 70.24 C ATOM 45 CD PRO A 3 3.668 -6.780 -3.426 1.00 31.01 C ATOM 0 HA PRO A 3 4.684 -4.937 -5.914 1.00 61.51 H new ATOM 0 HB2 PRO A 3 4.582 -7.651 -6.497 1.00 63.35 H new ATOM 0 HB3 PRO A 3 5.771 -7.021 -5.374 1.00 63.35 H new ATOM 0 HG2 PRO A 3 3.133 -8.353 -4.790 1.00 70.24 H new ATOM 0 HG3 PRO A 3 4.681 -8.586 -4.003 1.00 70.24 H new ATOM 0 HD2 PRO A 3 2.743 -7.022 -2.903 1.00 31.01 H new ATOM 0 HD3 PRO A 3 4.444 -6.672 -2.668 1.00 31.01 H new ATOM 53 N GLY A 4 3.171 -5.201 -7.812 1.00 2.51 N ATOM 54 CA GLY A 4 2.170 -5.150 -8.861 1.00 34.13 C ATOM 55 C GLY A 4 1.180 -4.019 -8.664 1.00 10.05 C ATOM 56 O GLY A 4 0.078 -4.045 -9.213 1.00 24.33 O ATOM 0 H GLY A 4 4.072 -4.793 -8.060 1.00 2.51 H new ATOM 0 HA2 GLY A 4 2.664 -5.032 -9.825 1.00 34.13 H new ATOM 0 HA3 GLY A 4 1.633 -6.098 -8.892 1.00 34.13 H new ATOM 60 N PHE A 5 1.572 -3.023 -7.876 1.00 52.31 N ATOM 61 CA PHE A 5 0.710 -1.878 -7.605 1.00 72.13 C ATOM 62 C PHE A 5 0.843 -0.826 -8.702 1.00 53.32 C ATOM 63 O PHE A 5 1.902 -0.679 -9.312 1.00 21.04 O ATOM 64 CB PHE A 5 1.055 -1.262 -6.248 1.00 23.53 C ATOM 65 CG PHE A 5 -0.072 -0.476 -5.642 1.00 21.32 C ATOM 66 CD1 PHE A 5 -0.058 0.909 -5.664 1.00 32.04 C ATOM 67 CD2 PHE A 5 -1.145 -1.123 -5.050 1.00 11.33 C ATOM 68 CE1 PHE A 5 -1.094 1.636 -5.107 1.00 71.52 C ATOM 69 CE2 PHE A 5 -2.184 -0.402 -4.492 1.00 41.52 C ATOM 70 CZ PHE A 5 -2.158 0.979 -4.520 1.00 1.22 C ATOM 0 H PHE A 5 2.481 -2.986 -7.414 1.00 52.31 H new ATOM 0 HA PHE A 5 -0.322 -2.229 -7.585 1.00 72.13 H new ATOM 0 HB2 PHE A 5 1.344 -2.057 -5.560 1.00 23.53 H new ATOM 0 HB3 PHE A 5 1.921 -0.610 -6.364 1.00 23.53 H new ATOM 0 HD1 PHE A 5 0.772 1.427 -6.122 1.00 32.04 H new ATOM 0 HD2 PHE A 5 -1.170 -2.202 -5.024 1.00 11.33 H new ATOM 0 HE1 PHE A 5 -1.071 2.715 -5.131 1.00 71.52 H new ATOM 0 HE2 PHE A 5 -3.015 -0.918 -4.035 1.00 41.52 H new ATOM 0 HZ PHE A 5 -2.968 1.544 -4.084 1.00 1.22 H new ATOM 80 N SER A 6 -0.241 -0.096 -8.948 1.00 43.21 N ATOM 81 CA SER A 6 -0.248 0.940 -9.974 1.00 43.22 C ATOM 82 C SER A 6 -0.304 2.329 -9.344 1.00 70.51 C ATOM 83 O SER A 6 -0.688 2.498 -8.187 1.00 23.25 O ATOM 84 CB SER A 6 -1.437 0.747 -10.916 1.00 75.43 C ATOM 85 OG SER A 6 -2.476 1.665 -10.621 1.00 70.54 O ATOM 0 H SER A 6 -1.125 -0.203 -8.451 1.00 43.21 H new ATOM 0 HA SER A 6 0.676 0.856 -10.545 1.00 43.22 H new ATOM 0 HB2 SER A 6 -1.113 0.880 -11.948 1.00 75.43 H new ATOM 0 HB3 SER A 6 -1.813 -0.273 -10.828 1.00 75.43 H new ATOM 0 HG SER A 6 -3.224 1.522 -11.238 1.00 70.54 H new ATOM 91 N PRO A 7 0.088 3.347 -10.123 1.00 53.45 N ATOM 92 CA PRO A 7 0.091 4.740 -9.664 1.00 71.52 C ATOM 93 C PRO A 7 -1.318 5.293 -9.481 1.00 72.22 C ATOM 94 O PRO A 7 -2.277 4.781 -10.060 1.00 21.02 O ATOM 95 CB PRO A 7 0.815 5.483 -10.790 1.00 22.45 C ATOM 96 CG PRO A 7 0.599 4.641 -12.000 1.00 13.23 C ATOM 97 CD PRO A 7 0.557 3.219 -11.513 1.00 62.02 C ATOM 0 HA PRO A 7 0.567 4.847 -8.689 1.00 71.52 H new ATOM 0 HB2 PRO A 7 0.409 6.485 -10.928 1.00 22.45 H new ATOM 0 HB3 PRO A 7 1.877 5.596 -10.571 1.00 22.45 H new ATOM 0 HG2 PRO A 7 -0.331 4.909 -12.501 1.00 13.23 H new ATOM 0 HG3 PRO A 7 1.403 4.782 -12.722 1.00 13.23 H new ATOM 0 HD2 PRO A 7 -0.121 2.610 -12.111 1.00 62.02 H new ATOM 0 HD3 PRO A 7 1.539 2.748 -11.564 1.00 62.02 H new ATOM 105 N PHE A 8 -1.437 6.341 -8.673 1.00 40.34 N ATOM 106 CA PHE A 8 -2.730 6.964 -8.414 1.00 21.11 C ATOM 107 C PHE A 8 -3.054 8.008 -9.479 1.00 33.25 C ATOM 108 O PHE A 8 -2.242 8.282 -10.362 1.00 2.22 O ATOM 109 CB PHE A 8 -2.738 7.613 -7.028 1.00 74.42 C ATOM 110 CG PHE A 8 -1.871 8.835 -6.933 1.00 51.22 C ATOM 111 CD1 PHE A 8 -2.395 10.093 -7.182 1.00 42.44 C ATOM 112 CD2 PHE A 8 -0.532 8.726 -6.595 1.00 62.03 C ATOM 113 CE1 PHE A 8 -1.600 11.221 -7.096 1.00 25.44 C ATOM 114 CE2 PHE A 8 0.268 9.849 -6.506 1.00 42.54 C ATOM 115 CZ PHE A 8 -0.266 11.098 -6.758 1.00 41.21 C ATOM 0 H PHE A 8 -0.654 6.777 -8.186 1.00 40.34 H new ATOM 0 HA PHE A 8 -3.494 6.187 -8.448 1.00 21.11 H new ATOM 0 HB2 PHE A 8 -3.762 7.883 -6.768 1.00 74.42 H new ATOM 0 HB3 PHE A 8 -2.404 6.882 -6.292 1.00 74.42 H new ATOM 0 HD1 PHE A 8 -3.437 10.194 -7.447 1.00 42.44 H new ATOM 0 HD2 PHE A 8 -0.109 7.752 -6.399 1.00 62.03 H new ATOM 0 HE1 PHE A 8 -2.021 12.196 -7.293 1.00 25.44 H new ATOM 0 HE2 PHE A 8 1.310 9.750 -6.240 1.00 42.54 H new ATOM 0 HZ PHE A 8 0.358 11.977 -6.691 1.00 41.21 H new ATOM 125 N ARG A 9 -4.248 8.586 -9.388 1.00 25.23 N ATOM 126 CA ARG A 9 -4.681 9.598 -10.343 1.00 60.13 C ATOM 127 C ARG A 9 -4.619 9.060 -11.770 1.00 55.30 C ATOM 128 O ARG A 9 -5.404 8.191 -12.151 1.00 12.44 O ATOM 129 CB ARG A 9 -3.812 10.851 -10.221 1.00 64.31 C ATOM 130 CG ARG A 9 -4.271 11.999 -11.105 1.00 4.12 C ATOM 131 CD ARG A 9 -5.225 12.924 -10.365 1.00 45.13 C ATOM 132 NE ARG A 9 -6.594 12.417 -10.372 1.00 20.12 N ATOM 133 CZ ARG A 9 -7.622 13.069 -9.840 1.00 42.11 C ATOM 134 NH1 ARG A 9 -7.436 14.248 -9.263 1.00 51.20 N ATOM 135 NH2 ARG A 9 -8.839 12.542 -9.886 1.00 3.15 N ATOM 0 H ARG A 9 -4.932 8.370 -8.663 1.00 25.23 H new ATOM 0 HA ARG A 9 -5.715 9.858 -10.115 1.00 60.13 H new ATOM 0 HB2 ARG A 9 -3.810 11.182 -9.182 1.00 64.31 H new ATOM 0 HB3 ARG A 9 -2.783 10.596 -10.476 1.00 64.31 H new ATOM 0 HG2 ARG A 9 -3.405 12.566 -11.447 1.00 4.12 H new ATOM 0 HG3 ARG A 9 -4.763 11.602 -11.993 1.00 4.12 H new ATOM 0 HD2 ARG A 9 -4.888 13.044 -9.335 1.00 45.13 H new ATOM 0 HD3 ARG A 9 -5.202 13.912 -10.825 1.00 45.13 H new ATOM 0 HE ARG A 9 -6.771 11.513 -10.809 1.00 20.12 H new ATOM 0 HH11 ARG A 9 -6.502 14.656 -9.227 1.00 51.20 H new ATOM 0 HH12 ARG A 9 -8.227 14.747 -8.855 1.00 51.20 H new ATOM 0 HH21 ARG A 9 -8.986 11.636 -10.330 1.00 3.15 H new ATOM 0 HH22 ARG A 9 -9.628 13.043 -9.477 1.00 3.15 H new TER 149 ARG A 9