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 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= -0.621 (180deg=-0.673) USER MOD Single : A 20 SER OG : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.658 10.097 1.000 1.00 0.00 N ATOM 47 CA GLU A 7 1.664 8.631 1.322 1.00 0.00 C ATOM 48 C GLU A 7 0.825 7.792 0.285 1.00 0.00 C ATOM 49 O GLU A 7 0.431 6.660 0.576 1.00 0.00 O ATOM 50 CB GLU A 7 1.186 8.504 2.807 1.00 0.00 C ATOM 51 CG GLU A 7 1.839 9.492 3.825 1.00 0.00 C ATOM 52 CD GLU A 7 1.832 9.108 5.294 1.00 0.00 C ATOM 53 OE1 GLU A 7 1.987 7.899 5.559 1.00 0.00 O ATOM 54 OE2 GLU A 7 1.677 9.974 6.180 1.00 0.00 O ATOM 0 HA GLU A 7 2.661 8.201 1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.106 8.648 2.833 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.380 7.486 3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.876 9.645 3.524 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.334 10.453 3.728 1.00 0.00 H new ATOM 55 N PHE A 8 0.487 8.370 -0.892 1.00 0.00 N ATOM 56 CA PHE A 8 -0.269 7.669 -1.987 1.00 0.00 C ATOM 57 C PHE A 8 0.598 6.608 -2.767 1.00 0.00 C ATOM 58 O PHE A 8 0.065 5.671 -3.364 1.00 0.00 O ATOM 59 CB PHE A 8 -0.867 8.684 -3.020 1.00 0.00 C ATOM 60 CG PHE A 8 -2.064 8.199 -3.864 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.010 7.320 -3.323 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.176 8.581 -5.206 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.043 6.827 -4.118 1.00 0.00 C ATOM 64 CE2 PHE A 8 -3.210 8.089 -5.998 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.143 7.208 -5.451 1.00 0.00 C ATOM 0 H PHE A 8 0.725 9.335 -1.121 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.074 7.140 -1.476 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.175 9.578 -2.478 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.071 8.983 -3.702 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.939 7.023 -2.287 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.454 9.263 -5.631 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.768 6.147 -3.697 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.289 8.389 -7.033 1.00 0.00 H new ATOM 0 HZ PHE A 8 -4.944 6.822 -6.064 1.00 0.00 H new ATOM 66 N GLY A 9 1.931 6.805 -2.824 1.00 0.00 N ATOM 67 CA GLY A 9 2.897 5.729 -3.253 1.00 0.00 C ATOM 68 C GLY A 9 3.186 4.693 -2.090 1.00 0.00 C ATOM 69 O GLY A 9 3.374 3.493 -2.295 1.00 0.00 O ATOM 0 H GLY A 9 2.378 7.689 -2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.492 5.201 -4.116 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.833 6.188 -3.571 1.00 0.00 H new ATOM 70 N VAL A 10 3.151 5.187 -0.831 1.00 0.00 N ATOM 71 CA VAL A 10 2.950 4.366 0.412 1.00 0.00 C ATOM 72 C VAL A 10 1.590 3.564 0.371 1.00 0.00 C ATOM 73 O VAL A 10 1.451 2.532 1.034 1.00 0.00 O ATOM 74 CB VAL A 10 3.063 5.278 1.696 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.475 4.558 3.002 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.122 6.422 1.524 1.00 0.00 C ATOM 0 H VAL A 10 3.262 6.182 -0.634 1.00 0.00 H new ATOM 0 HA VAL A 10 3.744 3.620 0.460 1.00 0.00 H new ATOM 0 HB VAL A 10 2.041 5.646 1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.521 5.280 3.817 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.741 3.788 3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.454 4.097 2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.162 7.021 2.434 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.102 5.985 1.334 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.839 7.057 0.684 1.00 0.00 H new ATOM 77 N VAL A 11 0.571 4.069 -0.353 1.00 0.00 N ATOM 78 CA VAL A 11 -0.782 3.445 -0.493 1.00 0.00 C ATOM 79 C VAL A 11 -0.732 2.222 -1.482 1.00 0.00 C ATOM 80 O VAL A 11 -1.033 1.087 -1.109 1.00 0.00 O ATOM 81 CB VAL A 11 -1.904 4.500 -0.935 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.305 3.826 -0.992 1.00 0.00 C ATOM 83 CG2 VAL A 11 -2.044 5.637 0.104 1.00 0.00 C ATOM 0 H VAL A 11 0.657 4.942 -0.873 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.069 3.082 0.494 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.593 4.881 -1.908 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.051 4.561 -1.294 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.287 3.010 -1.714 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.560 3.434 -0.008 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.813 6.337 -0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.325 5.215 1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.093 6.161 0.200 1.00 0.00 H new ATOM 84 N LEU A 12 -0.438 2.490 -2.773 1.00 0.00 N ATOM 85 CA LEU A 12 -0.431 1.478 -3.884 1.00 0.00 C ATOM 86 C LEU A 12 0.728 0.425 -3.756 1.00 0.00 C ATOM 87 O LEU A 12 0.698 -0.682 -4.295 1.00 0.00 O ATOM 88 CB LEU A 12 -0.317 2.221 -5.268 1.00 0.00 C ATOM 89 CG LEU A 12 -1.306 3.412 -5.390 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.586 3.751 -6.850 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.717 3.005 -4.772 1.00 0.00 C ATOM 0 H LEU A 12 -0.193 3.428 -3.091 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.368 0.925 -3.817 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.702 2.585 -5.398 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.507 1.512 -6.074 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.850 4.256 -4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.282 4.589 -6.902 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.654 4.022 -7.346 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.023 2.885 -7.347 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.408 3.843 -4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.117 2.147 -5.312 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.593 2.746 -3.721 1.00 0.00 H new ATOM 92 N SER A 13 1.835 0.833 -3.075 1.00 0.00 N ATOM 93 CA SER A 13 2.858 -0.107 -2.514 1.00 0.00 C ATOM 94 C SER A 13 2.364 -0.928 -1.254 1.00 0.00 C ATOM 95 O SER A 13 2.707 -2.096 -1.069 1.00 0.00 O ATOM 96 CB SER A 13 4.161 0.668 -2.179 1.00 0.00 C ATOM 97 OG SER A 13 4.568 0.575 -0.812 1.00 0.00 O ATOM 0 H SER A 13 2.046 1.815 -2.898 1.00 0.00 H new ATOM 0 HA SER A 13 3.048 -0.848 -3.291 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.965 0.292 -2.811 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.020 1.719 -2.433 1.00 0.00 H new ATOM 0 HG SER A 13 5.394 1.086 -0.681 1.00 0.00 H new ATOM 98 N VAL A 14 1.608 -0.235 -0.377 1.00 0.00 N ATOM 99 CA VAL A 14 0.786 -0.935 0.666 1.00 0.00 C ATOM 100 C VAL A 14 -0.203 -1.963 -0.026 1.00 0.00 C ATOM 101 O VAL A 14 -0.480 -3.009 0.560 1.00 0.00 O ATOM 102 CB VAL A 14 0.025 0.076 1.595 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.327 -0.487 2.164 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.811 0.525 2.851 1.00 0.00 C ATOM 0 H VAL A 14 1.541 0.783 -0.358 1.00 0.00 H new ATOM 0 HA VAL A 14 1.462 -1.491 1.316 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.130 0.912 0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.797 0.266 2.797 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.994 -0.735 1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.129 -1.383 2.752 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.205 1.222 3.430 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.047 -0.346 3.463 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.735 1.015 2.546 1.00 0.00 H new ATOM 105 N ASP A 15 -0.615 -1.667 -1.272 1.00 0.00 N ATOM 106 CA ASP A 15 -1.487 -2.548 -2.121 1.00 0.00 C ATOM 107 C ASP A 15 -0.679 -3.788 -2.678 1.00 0.00 C ATOM 108 O ASP A 15 -1.207 -4.886 -2.836 1.00 0.00 O ATOM 109 CB ASP A 15 -2.124 -1.663 -3.233 1.00 0.00 C ATOM 110 CG ASP A 15 -3.393 -0.892 -2.849 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.671 -0.743 -1.635 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.098 -0.405 -3.756 1.00 0.00 O ATOM 0 H ASP A 15 -0.356 -0.798 -1.739 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.292 -2.985 -1.530 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.376 -0.944 -3.568 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.357 -2.301 -4.086 1.00 0.00 H new ATOM 113 N ALA A 16 0.625 -3.575 -2.984 1.00 0.00 N ATOM 114 CA ALA A 16 1.673 -4.645 -3.034 1.00 0.00 C ATOM 115 C ALA A 16 1.743 -5.544 -1.730 1.00 0.00 C ATOM 116 O ALA A 16 2.217 -6.679 -1.768 1.00 0.00 O ATOM 117 CB ALA A 16 3.034 -3.964 -3.320 1.00 0.00 C ATOM 0 H ALA A 16 0.990 -2.649 -3.206 1.00 0.00 H new ATOM 0 HA ALA A 16 1.408 -5.341 -3.830 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.818 -4.720 -3.362 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.985 -3.439 -4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.259 -3.252 -2.526 1.00 0.00 H new ATOM 118 N LEU A 17 1.336 -4.954 -0.589 1.00 0.00 N ATOM 119 CA LEU A 17 0.983 -5.716 0.660 1.00 0.00 C ATOM 120 C LEU A 17 -0.516 -6.151 0.815 1.00 0.00 C ATOM 121 O LEU A 17 -0.845 -7.007 1.652 1.00 0.00 O ATOM 122 CB LEU A 17 1.426 -4.839 1.891 1.00 0.00 C ATOM 123 CG LEU A 17 2.925 -4.407 1.783 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.269 -3.296 2.772 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.871 -5.625 2.068 1.00 0.00 C ATOM 0 H LEU A 17 1.238 -3.943 -0.491 1.00 0.00 H new ATOM 0 HA LEU A 17 1.515 -6.666 0.599 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.795 -3.952 1.952 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.275 -5.402 2.812 1.00 0.00 H new ATOM 0 HG LEU A 17 3.072 -4.040 0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.319 -3.025 2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.647 -2.424 2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.087 -3.644 3.789 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.910 -5.305 1.988 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.684 -6.004 3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.677 -6.414 1.341 1.00 0.00 H new ATOM 126 N LYS A 18 -1.446 -5.637 -0.017 1.00 0.00 N ATOM 127 CA LYS A 18 -2.741 -6.355 -0.323 1.00 0.00 C ATOM 128 C LYS A 18 -2.482 -7.668 -1.177 1.00 0.00 C ATOM 129 O LYS A 18 -3.274 -8.603 -1.274 1.00 0.00 O ATOM 130 CB LYS A 18 -3.747 -5.359 -0.978 1.00 0.00 C ATOM 131 CG LYS A 18 -4.206 -4.262 0.066 1.00 0.00 C ATOM 132 CD LYS A 18 -3.011 -3.506 0.662 1.00 0.00 C ATOM 133 CE LYS A 18 -3.268 -2.811 2.007 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.628 -3.167 2.496 1.00 0.00 N ATOM 0 H LYS A 18 -1.344 -4.740 -0.493 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.200 -6.705 0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.282 -4.878 -1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.616 -5.903 -1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.877 -3.555 -0.422 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.772 -4.737 0.867 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.187 -4.208 0.788 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.684 -2.755 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.516 -3.115 2.735 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.182 -1.730 1.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.830 -2.644 3.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.333 -2.917 1.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.673 -4.189 2.685 1.00 0.00 H new ATOM 135 N LEU A 19 -1.266 -7.755 -1.778 1.00 0.00 N ATOM 136 CA LEU A 19 -0.505 -8.966 -2.214 1.00 0.00 C ATOM 137 C LEU A 19 0.229 -9.697 -1.027 1.00 0.00 C ATOM 138 O LEU A 19 0.181 -10.917 -0.863 1.00 0.00 O ATOM 139 CB LEU A 19 0.514 -8.513 -3.331 1.00 0.00 C ATOM 140 CG LEU A 19 -0.221 -7.818 -4.546 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.718 -7.096 -5.516 1.00 0.00 C ATOM 142 CD2 LEU A 19 -1.010 -8.901 -5.305 1.00 0.00 C ATOM 0 H LEU A 19 -0.743 -6.906 -1.991 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.206 -9.702 -2.607 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.241 -7.823 -2.902 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.070 -9.379 -3.689 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.872 -7.046 -4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.135 -6.647 -6.320 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.262 -6.316 -4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.426 -7.810 -5.937 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.528 -8.448 -6.150 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.322 -9.665 -5.668 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.739 -9.357 -4.635 1.00 0.00 H new ATOM 143 N SER A 20 0.873 -8.897 -0.141 1.00 0.00 N ATOM 144 CA SER A 20 1.222 -9.308 1.268 1.00 0.00 C ATOM 145 C SER A 20 0.073 -10.240 1.849 1.00 0.00 C ATOM 146 O SER A 20 0.246 -11.195 2.606 1.00 0.00 O ATOM 147 CB SER A 20 1.432 -8.118 2.257 1.00 0.00 C ATOM 148 OG SER A 20 2.520 -8.308 3.158 1.00 0.00 O ATOM 0 H SER A 20 1.170 -7.948 -0.369 1.00 0.00 H new ATOM 0 HA SER A 20 2.176 -9.830 1.192 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.601 -7.206 1.684 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.518 -7.969 2.831 1.00 0.00 H new ATOM 0 HG SER A 20 2.412 -7.715 3.931 1.00 0.00 H new ATOM 149 N ARG A 21 -1.186 -9.863 1.513 1.00 0.00 N ATOM 150 CA ARG A 21 -2.473 -10.189 2.212 1.00 0.00 C ATOM 151 C ARG A 21 -3.252 -11.371 1.511 1.00 0.00 C ATOM 152 O ARG A 21 -3.867 -12.230 2.147 1.00 0.00 O ATOM 153 CB ARG A 21 -3.301 -8.857 2.272 1.00 0.00 C ATOM 154 CG ARG A 21 -4.793 -9.087 1.877 1.00 0.00 C ATOM 155 CD ARG A 21 -5.717 -8.791 3.078 1.00 0.00 C ATOM 156 NE ARG A 21 -6.285 -7.428 2.890 1.00 0.00 N ATOM 157 CZ ARG A 21 -7.560 -7.082 3.016 1.00 0.00 C ATOM 158 NH1 ARG A 21 -8.509 -7.923 3.315 1.00 0.00 N ATOM 159 NH2 ARG A 21 -7.878 -5.840 2.833 1.00 0.00 N ATOM 0 H ARG A 21 -1.350 -9.282 0.690 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.284 -10.557 3.221 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.251 -8.442 3.279 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.856 -8.121 1.602 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.058 -8.443 1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.934 -10.116 1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.514 -9.532 3.138 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.159 -8.847 4.012 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.630 -6.687 2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.289 -8.907 3.466 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.472 -7.597 3.398 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.157 -5.158 2.599 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.850 -5.544 2.923 1.00 0.00 H new