USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 13 SER OG : rot 92:sc= 0.0771 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= -0.306 (180deg=-0.416) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.701 10.152 1.066 1.00 0.00 N ATOM 47 CA GLU A 7 1.715 8.690 1.411 1.00 0.00 C ATOM 48 C GLU A 7 0.866 7.840 0.393 1.00 0.00 C ATOM 49 O GLU A 7 0.455 6.717 0.692 1.00 0.00 O ATOM 50 CB GLU A 7 1.264 8.592 2.909 1.00 0.00 C ATOM 51 CG GLU A 7 1.935 9.616 3.881 1.00 0.00 C ATOM 52 CD GLU A 7 2.078 9.236 5.343 1.00 0.00 C ATOM 53 OE1 GLU A 7 2.770 8.252 5.683 1.00 0.00 O ATOM 54 OE2 GLU A 7 1.483 9.954 6.172 1.00 0.00 O ATOM 0 HA GLU A 7 2.708 8.250 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.183 8.728 2.955 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.474 7.585 3.269 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.931 9.836 3.496 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.363 10.543 3.833 1.00 0.00 H new ATOM 55 N PHE A 8 0.538 8.406 -0.794 1.00 0.00 N ATOM 56 CA PHE A 8 -0.224 7.697 -1.880 1.00 0.00 C ATOM 57 C PHE A 8 0.635 6.613 -2.635 1.00 0.00 C ATOM 58 O PHE A 8 0.093 5.672 -3.218 1.00 0.00 O ATOM 59 CB PHE A 8 -0.803 8.703 -2.932 1.00 0.00 C ATOM 60 CG PHE A 8 -2.008 8.215 -3.764 1.00 0.00 C ATOM 61 CD1 PHE A 8 -2.998 7.417 -3.179 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.084 8.507 -5.129 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.042 6.915 -3.954 1.00 0.00 C ATOM 64 CE2 PHE A 8 -3.128 8.005 -5.903 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.106 7.206 -5.312 1.00 0.00 C ATOM 0 H PHE A 8 0.788 9.365 -1.036 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.040 7.188 -1.367 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.097 9.613 -2.408 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.002 8.976 -3.619 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.953 7.190 -2.124 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.327 9.127 -5.587 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.803 6.299 -3.499 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.180 8.234 -6.957 1.00 0.00 H new ATOM 0 HZ PHE A 8 -4.915 6.813 -5.910 1.00 0.00 H new ATOM 66 N GLY A 9 1.971 6.793 -2.685 1.00 0.00 N ATOM 67 CA GLY A 9 2.927 5.710 -3.112 1.00 0.00 C ATOM 68 C GLY A 9 3.181 4.646 -1.969 1.00 0.00 C ATOM 69 O GLY A 9 3.248 3.436 -2.189 1.00 0.00 O ATOM 0 H GLY A 9 2.427 7.671 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.530 5.205 -3.993 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.876 6.161 -3.403 1.00 0.00 H new ATOM 70 N VAL A 10 3.259 5.124 -0.707 1.00 0.00 N ATOM 71 CA VAL A 10 3.031 4.312 0.537 1.00 0.00 C ATOM 72 C VAL A 10 1.701 3.463 0.433 1.00 0.00 C ATOM 73 O VAL A 10 1.618 2.353 0.966 1.00 0.00 O ATOM 74 CB VAL A 10 3.055 5.246 1.810 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.438 4.559 3.143 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.074 6.427 1.668 1.00 0.00 C ATOM 0 H VAL A 10 3.485 6.098 -0.507 1.00 0.00 H new ATOM 0 HA VAL A 10 3.845 3.594 0.642 1.00 0.00 H new ATOM 0 HB VAL A 10 2.017 5.577 1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.422 5.293 3.948 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.724 3.765 3.362 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.438 4.134 3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.051 7.038 2.570 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.078 6.026 1.527 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.804 7.039 0.808 1.00 0.00 H new ATOM 77 N VAL A 11 0.685 3.969 -0.295 1.00 0.00 N ATOM 78 CA VAL A 11 -0.654 3.322 -0.470 1.00 0.00 C ATOM 79 C VAL A 11 -0.575 2.139 -1.502 1.00 0.00 C ATOM 80 O VAL A 11 -0.840 0.979 -1.183 1.00 0.00 O ATOM 81 CB VAL A 11 -1.795 4.373 -0.877 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.187 3.688 -0.944 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.935 5.480 0.195 1.00 0.00 C ATOM 0 H VAL A 11 0.763 4.856 -0.792 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.939 2.913 0.499 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.500 4.781 -1.844 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.942 4.424 -1.222 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.165 2.892 -1.688 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.433 3.267 0.031 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.715 6.180 -0.105 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.200 5.029 1.151 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.989 6.012 0.294 1.00 0.00 H new ATOM 84 N LEU A 12 -0.298 2.457 -2.787 1.00 0.00 N ATOM 85 CA LEU A 12 -0.317 1.481 -3.930 1.00 0.00 C ATOM 86 C LEU A 12 0.798 0.381 -3.835 1.00 0.00 C ATOM 87 O LEU A 12 0.706 -0.711 -4.396 1.00 0.00 O ATOM 88 CB LEU A 12 -0.167 2.261 -5.289 1.00 0.00 C ATOM 89 CG LEU A 12 -1.124 3.477 -5.401 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.470 3.903 -6.826 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.508 3.016 -4.753 1.00 0.00 C ATOM 0 H LEU A 12 -0.051 3.404 -3.075 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.274 0.962 -3.880 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.862 2.605 -5.392 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.359 1.578 -6.116 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.620 4.316 -4.920 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.143 4.760 -6.796 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.558 4.177 -7.356 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.956 3.077 -7.345 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.224 3.836 -4.804 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.898 2.158 -5.301 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.347 2.739 -3.711 1.00 0.00 H new ATOM 92 N SER A 13 1.940 0.723 -3.181 1.00 0.00 N ATOM 93 CA SER A 13 2.933 -0.277 -2.666 1.00 0.00 C ATOM 94 C SER A 13 2.449 -1.081 -1.393 1.00 0.00 C ATOM 95 O SER A 13 2.864 -2.219 -1.162 1.00 0.00 O ATOM 96 CB SER A 13 4.295 0.422 -2.402 1.00 0.00 C ATOM 97 OG SER A 13 4.774 1.140 -3.541 1.00 0.00 O ATOM 0 H SER A 13 2.203 1.690 -2.994 1.00 0.00 H new ATOM 0 HA SER A 13 3.046 -1.029 -3.447 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.190 1.109 -1.562 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.033 -0.326 -2.112 1.00 0.00 H new ATOM 0 HG SER A 13 4.463 2.068 -3.497 1.00 0.00 H new ATOM 98 N VAL A 14 1.523 -0.494 -0.613 1.00 0.00 N ATOM 99 CA VAL A 14 0.663 -1.225 0.372 1.00 0.00 C ATOM 100 C VAL A 14 -0.438 -2.092 -0.366 1.00 0.00 C ATOM 101 O VAL A 14 -0.927 -3.034 0.256 1.00 0.00 O ATOM 102 CB VAL A 14 0.007 -0.237 1.408 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.399 -0.702 1.943 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.834 0.030 2.689 1.00 0.00 C ATOM 0 H VAL A 14 1.339 0.509 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 14 1.307 -1.905 0.930 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.062 0.663 0.797 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.781 0.034 2.651 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.093 -0.796 1.108 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.298 -1.666 2.441 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.293 0.722 3.334 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.996 -0.908 3.219 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.796 0.464 2.417 1.00 0.00 H new ATOM 105 N ASP A 15 -0.752 -1.777 -1.633 1.00 0.00 N ATOM 106 CA ASP A 15 -1.620 -2.621 -2.523 1.00 0.00 C ATOM 107 C ASP A 15 -0.845 -3.898 -3.040 1.00 0.00 C ATOM 108 O ASP A 15 -1.374 -5.007 -3.086 1.00 0.00 O ATOM 109 CB ASP A 15 -2.187 -1.713 -3.653 1.00 0.00 C ATOM 110 CG ASP A 15 -3.455 -0.917 -3.312 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.336 0.184 -2.737 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.572 -1.383 -3.640 1.00 0.00 O ATOM 0 H ASP A 15 -0.417 -0.928 -2.087 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.466 -3.027 -1.969 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.410 -1.009 -3.949 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.398 -2.338 -4.521 1.00 0.00 H new ATOM 113 N ALA A 16 0.459 -3.734 -3.364 1.00 0.00 N ATOM 114 CA ALA A 16 1.505 -4.805 -3.294 1.00 0.00 C ATOM 115 C ALA A 16 1.539 -5.532 -1.880 1.00 0.00 C ATOM 116 O ALA A 16 2.003 -6.662 -1.739 1.00 0.00 O ATOM 117 CB ALA A 16 2.874 -4.170 -3.636 1.00 0.00 C ATOM 0 H ALA A 16 0.830 -2.841 -3.688 1.00 0.00 H new ATOM 0 HA ALA A 16 1.263 -5.583 -4.018 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.651 -4.933 -3.591 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.838 -3.748 -4.640 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.099 -3.381 -2.918 1.00 0.00 H new ATOM 118 N LEU A 17 1.115 -4.792 -0.835 1.00 0.00 N ATOM 119 CA LEU A 17 0.790 -5.311 0.534 1.00 0.00 C ATOM 120 C LEU A 17 -0.693 -5.798 0.720 1.00 0.00 C ATOM 121 O LEU A 17 -1.056 -6.430 1.723 1.00 0.00 O ATOM 122 CB LEU A 17 1.145 -4.186 1.573 1.00 0.00 C ATOM 123 CG LEU A 17 2.661 -3.885 1.753 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.437 -4.389 0.492 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.134 -2.449 2.033 1.00 0.00 C ATOM 0 H LEU A 17 0.981 -3.784 -0.910 1.00 0.00 H new ATOM 0 HA LEU A 17 1.388 -6.208 0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.645 -3.266 1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.732 -4.469 2.541 1.00 0.00 H new ATOM 0 HG LEU A 17 2.875 -4.411 2.683 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.500 -4.181 0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.288 -5.463 0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.064 -3.875 -0.394 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.220 -2.436 2.128 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.834 -1.800 1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.684 -2.092 2.959 1.00 0.00 H new ATOM 126 N LYS A 18 -1.585 -5.578 -0.271 1.00 0.00 N ATOM 127 CA LYS A 18 -2.809 -6.418 -0.509 1.00 0.00 C ATOM 128 C LYS A 18 -2.447 -7.804 -1.194 1.00 0.00 C ATOM 129 O LYS A 18 -3.159 -8.807 -1.165 1.00 0.00 O ATOM 130 CB LYS A 18 -3.861 -5.573 -1.297 1.00 0.00 C ATOM 131 CG LYS A 18 -4.425 -4.405 -0.386 1.00 0.00 C ATOM 132 CD LYS A 18 -3.309 -3.549 0.212 1.00 0.00 C ATOM 133 CE LYS A 18 -3.534 -2.871 1.570 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.647 -3.525 2.310 1.00 0.00 N ATOM 0 H LYS A 18 -1.488 -4.813 -0.938 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.261 -6.696 0.443 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.403 -5.155 -2.194 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.679 -6.214 -1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.088 -3.773 -0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.024 -4.831 0.418 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.424 -4.179 0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.072 -2.768 -0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.620 -2.920 2.162 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.761 -1.815 1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.683 -3.155 3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.548 -3.326 1.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.489 -4.553 2.337 1.00 0.00 H new ATOM 135 N LEU A 19 -1.227 -7.865 -1.786 1.00 0.00 N ATOM 136 CA LEU A 19 -0.367 -9.060 -2.055 1.00 0.00 C ATOM 137 C LEU A 19 0.405 -9.555 -0.775 1.00 0.00 C ATOM 138 O LEU A 19 0.611 -10.751 -0.556 1.00 0.00 O ATOM 139 CB LEU A 19 0.630 -8.694 -3.219 1.00 0.00 C ATOM 140 CG LEU A 19 -0.131 -8.205 -4.513 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.766 -7.557 -5.570 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.849 -9.424 -5.128 1.00 0.00 C ATOM 0 H LEU A 19 -0.777 -7.012 -2.117 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.005 -9.893 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.311 -7.913 -2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.239 -9.565 -3.463 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.826 -7.425 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.161 -7.252 -6.423 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.259 -6.683 -5.143 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.519 -8.274 -5.897 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.385 -9.116 -6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.114 -10.186 -5.387 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.556 -9.832 -4.406 1.00 0.00 H new ATOM 143 N SER A 20 0.797 -8.597 0.099 1.00 0.00 N ATOM 144 CA SER A 20 1.111 -8.883 1.547 1.00 0.00 C ATOM 145 C SER A 20 0.065 -9.935 2.122 1.00 0.00 C ATOM 146 O SER A 20 0.310 -10.809 2.953 1.00 0.00 O ATOM 147 CB SER A 20 1.094 -7.625 2.466 1.00 0.00 C ATOM 148 OG SER A 20 2.357 -7.311 3.047 1.00 0.00 O ATOM 0 H SER A 20 0.907 -7.616 -0.159 1.00 0.00 H new ATOM 0 HA SER A 20 2.129 -9.273 1.557 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.750 -6.769 1.885 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.368 -7.781 3.264 1.00 0.00 H new ATOM 0 HG SER A 20 2.270 -6.512 3.607 1.00 0.00 H new ATOM 149 N ARG A 21 -1.209 -9.764 1.682 1.00 0.00 N ATOM 150 CA ARG A 21 -2.490 -10.210 2.321 1.00 0.00 C ATOM 151 C ARG A 21 -3.046 -11.542 1.678 1.00 0.00 C ATOM 152 O ARG A 21 -3.423 -12.497 2.361 1.00 0.00 O ATOM 153 CB ARG A 21 -3.493 -9.006 2.212 1.00 0.00 C ATOM 154 CG ARG A 21 -4.866 -9.447 1.630 1.00 0.00 C ATOM 155 CD ARG A 21 -6.007 -9.186 2.637 1.00 0.00 C ATOM 156 NE ARG A 21 -7.186 -8.699 1.871 1.00 0.00 N ATOM 157 CZ ARG A 21 -8.319 -8.237 2.386 1.00 0.00 C ATOM 158 NH1 ARG A 21 -8.553 -8.163 3.666 1.00 0.00 N ATOM 159 NH2 ARG A 21 -9.243 -7.838 1.571 1.00 0.00 N ATOM 0 H ARG A 21 -1.389 -9.274 0.805 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.332 -10.466 3.369 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.641 -8.566 3.198 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.062 -8.231 1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.063 -8.906 0.705 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.834 -10.507 1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.254 -10.099 3.179 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.701 -8.448 3.378 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.117 -8.722 0.854 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.845 -8.470 4.333 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.445 -7.798 4.001 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.089 -7.884 0.564 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.125 -7.478 1.936 1.00 0.00 H new