USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -130:sc= -0.0258 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 45:sc= 0.26 USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 -10.485 2.181 -1.887 1.00 0.00 N ATOM 21 CA GLN A 2 -9.074 1.823 -2.212 1.00 0.00 C ATOM 22 C GLN A 2 -8.112 2.920 -1.688 1.00 0.00 C ATOM 23 O GLN A 2 -8.337 4.150 -1.948 1.00 0.00 O ATOM 24 CB GLN A 2 -8.874 1.562 -3.729 1.00 0.00 C ATOM 25 CG GLN A 2 -9.148 0.121 -4.157 1.00 0.00 C ATOM 26 CD GLN A 2 -9.171 -0.071 -5.676 1.00 0.00 C ATOM 27 OE1 GLN A 2 -10.221 0.067 -6.311 1.00 0.00 O ATOM 28 NE2 GLN A 2 -8.018 -0.403 -6.275 1.00 0.00 N ATOM 0 HA GLN A 2 -8.838 0.887 -1.706 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.530 2.227 -4.290 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -7.850 1.821 -3.999 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -8.385 -0.528 -3.728 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.105 -0.197 -3.744 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.168 -0.509 -5.721 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -7.991 -0.549 -7.284 1.00 0.00 H new ATOM 37 N ILE A 3 -7.064 2.433 -0.918 1.00 0.00 N ATOM 38 CA ILE A 3 -5.986 3.258 -0.262 1.00 0.00 C ATOM 39 C ILE A 3 -4.647 2.479 -0.286 1.00 0.00 C ATOM 40 O ILE A 3 -4.590 1.317 0.222 1.00 0.00 O ATOM 41 CB ILE A 3 -6.336 3.835 1.212 1.00 0.00 C ATOM 42 CG1 ILE A 3 -7.100 2.818 2.172 1.00 0.00 C ATOM 43 CG2 ILE A 3 -7.131 5.145 1.068 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.378 2.485 3.467 1.00 0.00 C ATOM 0 H ILE A 3 -6.951 1.435 -0.738 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.899 4.164 -0.861 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.379 4.010 1.703 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -8.076 3.237 2.416 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -7.279 1.892 1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.369 5.537 2.057 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.533 5.875 0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.055 4.952 0.523 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.979 1.787 4.049 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.413 2.032 3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.223 3.398 4.042 1.00 0.00 H new ATOM 56 N PHE A 4 -3.614 3.141 -0.940 1.00 0.00 N ATOM 57 CA PHE A 4 -2.236 2.609 -1.158 1.00 0.00 C ATOM 58 C PHE A 4 -1.184 3.251 -0.218 1.00 0.00 C ATOM 59 O PHE A 4 -1.274 4.481 0.086 1.00 0.00 O ATOM 60 CB PHE A 4 -1.842 2.820 -2.659 1.00 0.00 C ATOM 61 CG PHE A 4 -2.048 1.632 -3.619 1.00 0.00 C ATOM 62 CD1 PHE A 4 -3.398 1.384 -4.327 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.887 0.687 -3.938 1.00 0.00 C ATOM 64 CE1 PHE A 4 -3.566 0.233 -5.293 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.059 -0.460 -4.912 1.00 0.00 C ATOM 66 CZ PHE A 4 -2.398 -0.689 -5.588 1.00 0.00 C ATOM 0 H PHE A 4 -3.737 4.075 -1.331 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.245 1.546 -0.916 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.413 3.666 -3.042 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.790 3.104 -2.695 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.232 2.041 -4.130 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.070 0.840 -3.461 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.519 0.067 -5.774 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.228 -1.116 -5.126 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.520 -1.509 -6.280 1.00 0.00 H new ATOM 76 N VAL A 5 -0.191 2.373 0.214 1.00 0.00 N ATOM 77 CA VAL A 5 0.966 2.722 1.123 1.00 0.00 C ATOM 78 C VAL A 5 2.305 2.183 0.535 1.00 0.00 C ATOM 79 O VAL A 5 2.367 0.974 0.154 1.00 0.00 O ATOM 80 CB VAL A 5 0.791 2.301 2.674 1.00 0.00 C ATOM 81 CG1 VAL A 5 -0.087 3.311 3.404 1.00 0.00 C ATOM 82 CG2 VAL A 5 0.246 0.863 2.949 1.00 0.00 C ATOM 0 H VAL A 5 -0.181 1.393 -0.069 1.00 0.00 H new ATOM 0 HA VAL A 5 0.985 3.812 1.148 1.00 0.00 H new ATOM 0 HB VAL A 5 1.812 2.298 3.055 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.195 3.013 4.447 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.375 4.297 3.354 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.070 3.346 2.933 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.174 0.701 4.024 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.741 0.756 2.499 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.924 0.128 2.516 1.00 0.00 H new ATOM 92 N LYS A 6 3.333 3.120 0.461 1.00 0.00 N ATOM 93 CA LYS A 6 4.704 2.860 -0.081 1.00 0.00 C ATOM 94 C LYS A 6 5.814 3.043 0.997 1.00 0.00 C ATOM 95 O LYS A 6 5.709 3.961 1.864 1.00 0.00 O ATOM 96 CB LYS A 6 4.959 3.767 -1.313 1.00 0.00 C ATOM 97 CG LYS A 6 5.669 3.067 -2.492 1.00 0.00 C ATOM 98 CD LYS A 6 5.314 3.684 -3.853 1.00 0.00 C ATOM 99 CE LYS A 6 6.436 3.507 -4.871 1.00 0.00 C ATOM 100 NZ LYS A 6 5.995 3.842 -6.253 1.00 0.00 N ATOM 0 H LYS A 6 3.214 4.080 0.783 1.00 0.00 H new ATOM 0 HA LYS A 6 4.751 1.816 -0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.004 4.159 -1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.559 4.621 -1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.748 3.121 -2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.400 2.011 -2.496 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.403 3.222 -4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.104 4.746 -3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.278 4.142 -4.596 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.791 2.477 -4.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.788 3.708 -6.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.208 3.220 -6.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.681 4.833 -6.286 1.00 0.00 H new ATOM 114 N THR A 7 6.867 2.137 0.884 1.00 0.00 N ATOM 115 CA THR A 7 8.087 2.073 1.772 1.00 0.00 C ATOM 116 C THR A 7 9.398 2.200 0.940 1.00 0.00 C ATOM 117 O THR A 7 9.452 1.694 -0.223 1.00 0.00 O ATOM 118 CB THR A 7 8.156 0.760 2.636 1.00 0.00 C ATOM 119 OG1 THR A 7 7.837 -0.391 1.847 1.00 0.00 O ATOM 120 CG2 THR A 7 7.234 0.814 3.858 1.00 0.00 C ATOM 0 H THR A 7 6.881 1.422 0.156 1.00 0.00 H new ATOM 0 HA THR A 7 7.995 2.919 2.454 1.00 0.00 H new ATOM 0 HB THR A 7 9.183 0.682 2.994 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.161 -0.928 2.310 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.320 -0.116 4.420 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.522 1.650 4.495 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.203 0.946 3.530 1.00 0.00 H new ATOM 128 N LEU A 8 10.445 2.886 1.574 1.00 0.00 N ATOM 129 CA LEU A 8 11.826 3.151 0.990 1.00 0.00 C ATOM 130 C LEU A 8 12.702 1.853 0.778 1.00 0.00 C ATOM 131 O LEU A 8 13.664 1.893 -0.053 1.00 0.00 O ATOM 132 CB LEU A 8 12.571 4.190 1.876 1.00 0.00 C ATOM 133 CG LEU A 8 12.299 5.689 1.506 1.00 0.00 C ATOM 134 CD1 LEU A 8 11.656 6.454 2.661 1.00 0.00 C ATOM 135 CD2 LEU A 8 13.573 6.407 1.056 1.00 0.00 C ATOM 0 H LEU A 8 10.342 3.270 2.513 1.00 0.00 H new ATOM 0 HA LEU A 8 11.671 3.552 -0.012 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.286 4.030 2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.643 4.003 1.807 1.00 0.00 H new ATOM 0 HG LEU A 8 11.599 5.672 0.671 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.485 7.488 2.362 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.705 5.989 2.921 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.319 6.431 3.526 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.339 7.443 0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.308 6.383 1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.981 5.908 0.177 1.00 0.00 H new ATOM 147 N ASP A 9 12.319 0.715 1.510 1.00 0.00 N ATOM 148 CA ASP A 9 12.985 -0.645 1.461 1.00 0.00 C ATOM 149 C ASP A 9 12.693 -1.421 0.138 1.00 0.00 C ATOM 150 O ASP A 9 13.642 -2.075 -0.375 1.00 0.00 O ATOM 151 CB ASP A 9 12.582 -1.498 2.690 1.00 0.00 C ATOM 152 CG ASP A 9 13.531 -1.334 3.872 1.00 0.00 C ATOM 153 OD1 ASP A 9 13.287 -0.442 4.716 1.00 0.00 O ATOM 154 OD2 ASP A 9 14.511 -2.109 3.963 1.00 0.00 O ATOM 0 H ASP A 9 11.528 0.735 2.153 1.00 0.00 H new ATOM 0 HA ASP A 9 14.059 -0.463 1.487 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.574 -1.223 3.001 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.551 -2.548 2.401 1.00 0.00 H new ATOM 159 N GLY A 10 11.393 -1.306 -0.382 1.00 0.00 N ATOM 160 CA GLY A 10 10.921 -1.946 -1.642 1.00 0.00 C ATOM 161 C GLY A 10 9.702 -2.849 -1.460 1.00 0.00 C ATOM 162 O GLY A 10 9.770 -4.026 -1.899 1.00 0.00 O ATOM 0 H GLY A 10 10.666 -0.761 0.082 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.679 -1.167 -2.365 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.735 -2.533 -2.067 1.00 0.00 H new ATOM 166 N LYS A 11 8.598 -2.267 -0.822 1.00 0.00 N ATOM 167 CA LYS A 11 7.281 -2.947 -0.545 1.00 0.00 C ATOM 168 C LYS A 11 6.075 -2.008 -0.835 1.00 0.00 C ATOM 169 O LYS A 11 6.149 -0.774 -0.535 1.00 0.00 O ATOM 170 CB LYS A 11 7.213 -3.464 0.923 1.00 0.00 C ATOM 171 CG LYS A 11 7.534 -4.970 1.105 1.00 0.00 C ATOM 172 CD LYS A 11 8.709 -5.247 2.088 1.00 0.00 C ATOM 173 CE LYS A 11 8.278 -5.987 3.365 1.00 0.00 C ATOM 174 NZ LYS A 11 8.303 -7.466 3.190 1.00 0.00 N ATOM 0 H LYS A 11 8.616 -1.303 -0.489 1.00 0.00 H new ATOM 0 HA LYS A 11 7.217 -3.800 -1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.909 -2.884 1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.214 -3.271 1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.642 -5.481 1.467 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.776 -5.400 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.470 -5.836 1.576 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.172 -4.300 2.365 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.939 -5.708 4.186 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.273 -5.672 3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.006 -7.925 4.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.653 -7.736 2.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.268 -7.771 2.949 1.00 0.00 H new ATOM 188 N THR A 12 4.974 -2.639 -1.416 1.00 0.00 N ATOM 189 CA THR A 12 3.670 -1.977 -1.789 1.00 0.00 C ATOM 190 C THR A 12 2.474 -2.905 -1.437 1.00 0.00 C ATOM 191 O THR A 12 2.495 -4.126 -1.799 1.00 0.00 O ATOM 192 CB THR A 12 3.588 -1.531 -3.301 1.00 0.00 C ATOM 193 OG1 THR A 12 4.117 -2.545 -4.171 1.00 0.00 O ATOM 194 CG2 THR A 12 4.320 -0.210 -3.548 1.00 0.00 C ATOM 0 H THR A 12 4.981 -3.635 -1.636 1.00 0.00 H new ATOM 0 HA THR A 12 3.618 -1.061 -1.200 1.00 0.00 H new ATOM 0 HB THR A 12 2.532 -1.384 -3.526 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.053 -2.244 -5.101 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.239 0.060 -4.601 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.872 0.574 -2.937 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.371 -0.321 -3.282 1.00 0.00 H new ATOM 202 N ILE A 13 1.456 -2.294 -0.696 1.00 0.00 N ATOM 203 CA ILE A 13 0.185 -2.976 -0.202 1.00 0.00 C ATOM 204 C ILE A 13 -1.019 -1.990 -0.128 1.00 0.00 C ATOM 205 O ILE A 13 -0.829 -0.826 0.327 1.00 0.00 O ATOM 206 CB ILE A 13 0.320 -3.786 1.193 1.00 0.00 C ATOM 207 CG1 ILE A 13 1.074 -3.011 2.373 1.00 0.00 C ATOM 208 CG2 ILE A 13 0.976 -5.157 0.932 1.00 0.00 C ATOM 209 CD1 ILE A 13 0.278 -2.889 3.672 1.00 0.00 C ATOM 0 H ILE A 13 1.501 -1.311 -0.427 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.003 -3.732 -0.965 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.699 -3.906 1.561 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.012 -3.525 2.585 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.331 -2.010 2.025 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.067 -5.702 1.872 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.360 -5.729 0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.966 -5.010 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.869 -2.350 4.412 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.648 -2.346 3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.044 -3.884 4.050 1.00 0.00 H new ATOM 221 N THR A 14 -2.232 -2.516 -0.560 1.00 0.00 N ATOM 222 CA THR A 14 -3.551 -1.785 -0.567 1.00 0.00 C ATOM 223 C THR A 14 -4.620 -2.510 0.326 1.00 0.00 C ATOM 224 O THR A 14 -4.637 -3.775 0.376 1.00 0.00 O ATOM 225 CB THR A 14 -4.093 -1.420 -2.047 1.00 0.00 C ATOM 226 OG1 THR A 14 -5.334 -0.691 -1.985 1.00 0.00 O ATOM 227 CG2 THR A 14 -4.275 -2.605 -3.045 1.00 0.00 C ATOM 0 H THR A 14 -2.311 -3.469 -0.914 1.00 0.00 H new ATOM 0 HA THR A 14 -3.361 -0.815 -0.107 1.00 0.00 H new ATOM 0 HB THR A 14 -3.281 -0.815 -2.449 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.267 0.012 -1.305 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.643 -2.225 -3.998 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.317 -3.102 -3.198 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.993 -3.317 -2.637 1.00 0.00 H new