USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 110 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 3 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.0942) USER MOD Single : A 7 HIS : no HE2:sc= 0.382 K(o=0.38,f=-1.3) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0952 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 1.954 2.746 -4.651 1.00 74.41 N ATOM 37 CA LYS A 3 0.772 2.767 -5.505 1.00 41.33 C ATOM 38 C LYS A 3 -0.502 2.842 -4.670 1.00 20.30 C ATOM 39 O LYS A 3 -1.517 3.377 -5.115 1.00 51.43 O ATOM 40 CB LYS A 3 0.739 1.523 -6.396 1.00 54.41 C ATOM 41 CG LYS A 3 1.359 1.739 -7.766 1.00 14.32 C ATOM 42 CD LYS A 3 0.346 1.519 -8.877 1.00 40.12 C ATOM 43 CE LYS A 3 -0.789 2.529 -8.805 1.00 40.12 C ATOM 44 NZ LYS A 3 -2.095 1.876 -8.513 1.00 60.12 N ATOM 0 HA LYS A 3 0.825 3.656 -6.134 1.00 41.33 H new ATOM 0 HB2 LYS A 3 1.265 0.712 -5.892 1.00 54.41 H new ATOM 0 HB3 LYS A 3 -0.296 1.203 -6.521 1.00 54.41 H new ATOM 0 HG2 LYS A 3 1.757 2.752 -7.831 1.00 14.32 H new ATOM 0 HG3 LYS A 3 2.199 1.057 -7.898 1.00 14.32 H new ATOM 0 HD2 LYS A 3 0.843 1.597 -9.844 1.00 40.12 H new ATOM 0 HD3 LYS A 3 -0.059 0.509 -8.807 1.00 40.12 H new ATOM 0 HE2 LYS A 3 -0.571 3.266 -8.032 1.00 40.12 H new ATOM 0 HE3 LYS A 3 -0.856 3.068 -9.750 1.00 40.12 H new ATOM 0 HZ1 LYS A 3 -2.716 2.548 -8.018 1.00 60.12 H new ATOM 0 HZ2 LYS A 3 -2.543 1.583 -9.404 1.00 60.12 H new ATOM 0 HZ3 LYS A 3 -1.939 1.041 -7.913 1.00 60.12 H new ATOM 58 N ASP A 4 -0.441 2.303 -3.457 1.00 72.34 N ATOM 59 CA ASP A 4 -1.590 2.310 -2.559 1.00 4.53 C ATOM 60 C ASP A 4 -1.809 3.700 -1.969 1.00 50.33 C ATOM 61 O ASP A 4 -2.944 4.106 -1.713 1.00 24.54 O ATOM 62 CB ASP A 4 -1.392 1.292 -1.435 1.00 62.21 C ATOM 63 CG ASP A 4 -2.417 0.176 -1.478 1.00 15.22 C ATOM 64 OD1 ASP A 4 -2.861 -0.180 -2.590 1.00 21.32 O ATOM 65 OD2 ASP A 4 -2.776 -0.341 -0.399 1.00 72.05 O ATOM 0 H ASP A 4 0.392 1.856 -3.073 1.00 72.34 H new ATOM 0 HA ASP A 4 -2.473 2.036 -3.136 1.00 4.53 H new ATOM 0 HB2 ASP A 4 -0.391 0.865 -1.507 1.00 62.21 H new ATOM 0 HB3 ASP A 4 -1.453 1.801 -0.473 1.00 62.21 H new ATOM 70 N LEU A 5 -0.717 4.426 -1.756 1.00 61.11 N ATOM 71 CA LEU A 5 -0.789 5.771 -1.196 1.00 33.23 C ATOM 72 C LEU A 5 -1.281 6.770 -2.238 1.00 72.54 C ATOM 73 O LEU A 5 -1.884 7.789 -1.900 1.00 64.45 O ATOM 74 CB LEU A 5 0.581 6.200 -0.669 1.00 24.40 C ATOM 75 CG LEU A 5 0.591 6.886 0.698 1.00 72.35 C ATOM 76 CD1 LEU A 5 0.365 5.870 1.806 1.00 22.35 C ATOM 77 CD2 LEU A 5 1.901 7.630 0.912 1.00 72.33 C ATOM 0 H LEU A 5 0.229 4.106 -1.963 1.00 61.11 H new ATOM 0 HA LEU A 5 -1.500 5.756 -0.370 1.00 33.23 H new ATOM 0 HB2 LEU A 5 1.219 5.318 -0.615 1.00 24.40 H new ATOM 0 HB3 LEU A 5 1.032 6.876 -1.396 1.00 24.40 H new ATOM 0 HG LEU A 5 -0.223 7.610 0.726 1.00 72.35 H new ATOM 0 HD11 LEU A 5 0.375 6.376 2.771 1.00 22.35 H new ATOM 0 HD12 LEU A 5 -0.599 5.383 1.662 1.00 22.35 H new ATOM 0 HD13 LEU A 5 1.157 5.121 1.780 1.00 22.35 H new ATOM 0 HD21 LEU A 5 1.890 8.112 1.890 1.00 72.33 H new ATOM 0 HD22 LEU A 5 2.732 6.926 0.864 1.00 72.33 H new ATOM 0 HD23 LEU A 5 2.021 8.386 0.136 1.00 72.33 H new ATOM 89 N ARG A 6 -1.022 6.469 -3.507 1.00 20.13 N ATOM 90 CA ARG A 6 -1.439 7.340 -4.599 1.00 33.30 C ATOM 91 C ARG A 6 -2.946 7.579 -4.558 1.00 43.32 C ATOM 92 O ARG A 6 -3.426 8.645 -4.946 1.00 73.55 O ATOM 93 CB ARG A 6 -1.045 6.729 -5.945 1.00 54.22 C ATOM 94 CG ARG A 6 -0.261 7.677 -6.838 1.00 21.03 C ATOM 95 CD ARG A 6 -0.406 7.308 -8.306 1.00 24.33 C ATOM 96 NE ARG A 6 0.197 8.308 -9.183 1.00 73.45 N ATOM 97 CZ ARG A 6 0.524 8.073 -10.449 1.00 73.34 C ATOM 98 NH1 ARG A 6 0.307 6.878 -10.983 1.00 2.42 N ATOM 99 NH2 ARG A 6 1.068 9.034 -11.185 1.00 20.14 N ATOM 0 H ARG A 6 -0.526 5.629 -3.804 1.00 20.13 H new ATOM 0 HA ARG A 6 -0.933 8.298 -4.481 1.00 33.30 H new ATOM 0 HB2 ARG A 6 -0.449 5.834 -5.768 1.00 54.22 H new ATOM 0 HB3 ARG A 6 -1.947 6.412 -6.469 1.00 54.22 H new ATOM 0 HG2 ARG A 6 -0.610 8.698 -6.682 1.00 21.03 H new ATOM 0 HG3 ARG A 6 0.792 7.654 -6.558 1.00 21.03 H new ATOM 0 HD2 ARG A 6 0.062 6.340 -8.484 1.00 24.33 H new ATOM 0 HD3 ARG A 6 -1.463 7.201 -8.550 1.00 24.33 H new ATOM 0 HE ARG A 6 0.377 9.237 -8.803 1.00 73.45 H new ATOM 0 HH11 ARG A 6 -0.112 6.137 -10.421 1.00 2.42 H new ATOM 0 HH12 ARG A 6 0.559 6.700 -11.955 1.00 2.42 H new ATOM 0 HH21 ARG A 6 1.236 9.954 -10.779 1.00 20.14 H new ATOM 0 HH22 ARG A 6 1.319 8.852 -12.157 1.00 20.14 H new ATOM 113 N HIS A 7 -3.686 6.581 -4.086 1.00 1.21 N ATOM 114 CA HIS A 7 -5.138 6.683 -3.994 1.00 50.33 C ATOM 115 C HIS A 7 -5.548 7.564 -2.818 1.00 24.04 C ATOM 116 O HIS A 7 -6.672 8.061 -2.764 1.00 31.23 O ATOM 117 CB HIS A 7 -5.760 5.294 -3.847 1.00 42.34 C ATOM 118 CG HIS A 7 -7.100 5.166 -4.503 1.00 34.22 C ATOM 119 ND1 HIS A 7 -8.129 6.061 -4.295 1.00 23.32 N ATOM 120 CD2 HIS A 7 -7.578 4.241 -5.368 1.00 20.32 C ATOM 121 CE1 HIS A 7 -9.181 5.691 -5.002 1.00 33.40 C ATOM 122 NE2 HIS A 7 -8.873 4.589 -5.663 1.00 11.14 N ATOM 0 H HIS A 7 -3.304 5.693 -3.761 1.00 1.21 H new ATOM 0 HA HIS A 7 -5.504 7.141 -4.913 1.00 50.33 H new ATOM 0 HB2 HIS A 7 -5.083 4.555 -4.275 1.00 42.34 H new ATOM 0 HB3 HIS A 7 -5.859 5.060 -2.787 1.00 42.34 H new ATOM 0 HD1 HIS A 7 -8.084 6.881 -3.690 1.00 23.32 H new ATOM 0 HD2 HIS A 7 -7.041 3.388 -5.754 1.00 20.32 H new ATOM 0 HE1 HIS A 7 -10.132 6.202 -5.035 1.00 33.40 H new ATOM 130 N ALA A 8 -4.628 7.752 -1.877 1.00 64.10 N ATOM 131 CA ALA A 8 -4.893 8.573 -0.702 1.00 42.24 C ATOM 132 C ALA A 8 -4.857 10.057 -1.051 1.00 12.33 C ATOM 133 O ALA A 8 -5.445 10.883 -0.352 1.00 52.44 O ATOM 134 CB ALA A 8 -3.887 8.263 0.397 1.00 73.34 C ATOM 0 H ALA A 8 -3.692 7.347 -1.906 1.00 64.10 H new ATOM 0 HA ALA A 8 -5.893 8.335 -0.341 1.00 42.24 H new ATOM 0 HB1 ALA A 8 -4.097 8.883 1.268 1.00 73.34 H new ATOM 0 HB2 ALA A 8 -3.963 7.211 0.674 1.00 73.34 H new ATOM 0 HB3 ALA A 8 -2.879 8.472 0.037 1.00 73.34 H new ATOM 140 N PHE A 9 -4.163 10.390 -2.134 1.00 72.52 N ATOM 141 CA PHE A 9 -4.050 11.775 -2.574 1.00 45.22 C ATOM 142 C PHE A 9 -5.406 12.320 -3.012 1.00 61.34 C ATOM 143 O PHE A 9 -5.649 13.525 -2.960 1.00 12.34 O ATOM 144 CB PHE A 9 -3.047 11.887 -3.725 1.00 22.44 C ATOM 145 CG PHE A 9 -1.827 12.692 -3.380 1.00 42.45 C ATOM 146 CD1 PHE A 9 -1.905 14.069 -3.245 1.00 14.13 C ATOM 147 CD2 PHE A 9 -0.602 12.073 -3.192 1.00 43.23 C ATOM 148 CE1 PHE A 9 -0.784 14.813 -2.929 1.00 32.11 C ATOM 149 CE2 PHE A 9 0.523 12.812 -2.876 1.00 30.21 C ATOM 150 CZ PHE A 9 0.431 14.183 -2.743 1.00 42.41 C ATOM 0 H PHE A 9 -3.670 9.719 -2.723 1.00 72.52 H new ATOM 0 HA PHE A 9 -3.695 12.369 -1.732 1.00 45.22 H new ATOM 0 HB2 PHE A 9 -2.739 10.886 -4.027 1.00 22.44 H new ATOM 0 HB3 PHE A 9 -3.541 12.341 -4.584 1.00 22.44 H new ATOM 0 HD1 PHE A 9 -2.853 14.567 -3.388 1.00 14.13 H new ATOM 0 HD2 PHE A 9 -0.525 11.001 -3.293 1.00 43.23 H new ATOM 0 HE1 PHE A 9 -0.858 15.886 -2.828 1.00 32.11 H new ATOM 0 HE2 PHE A 9 1.472 12.317 -2.733 1.00 30.21 H new ATOM 0 HZ PHE A 9 1.308 14.762 -2.494 1.00 42.41 H new ATOM 160 N ARG A 10 -6.285 11.422 -3.446 1.00 12.25 N ATOM 161 CA ARG A 10 -7.616 11.812 -3.895 1.00 33.32 C ATOM 162 C ARG A 10 -8.511 12.159 -2.708 1.00 63.22 C ATOM 163 O ARG A 10 -9.443 12.945 -2.867 1.00 12.22 O ATOM 164 CB ARG A 10 -8.251 10.686 -4.714 1.00 12.24 C ATOM 165 CG ARG A 10 -7.776 10.640 -6.157 1.00 24.15 C ATOM 166 CD ARG A 10 -8.944 10.674 -7.129 1.00 62.05 C ATOM 167 NE ARG A 10 -8.538 10.310 -8.484 1.00 75.44 N ATOM 168 CZ ARG A 10 -9.388 10.192 -9.499 1.00 22.41 C ATOM 169 NH1 ARG A 10 -10.682 10.409 -9.313 1.00 35.34 N ATOM 170 NH2 ARG A 10 -8.942 9.856 -10.703 1.00 55.40 N ATOM 0 H ARG A 10 -6.099 10.420 -3.496 1.00 12.25 H new ATOM 0 HA ARG A 10 -7.515 12.697 -4.523 1.00 33.32 H new ATOM 0 HB2 ARG A 10 -8.029 9.731 -4.237 1.00 12.24 H new ATOM 0 HB3 ARG A 10 -9.334 10.805 -4.701 1.00 12.24 H new ATOM 0 HG2 ARG A 10 -7.115 11.485 -6.351 1.00 24.15 H new ATOM 0 HG3 ARG A 10 -7.192 9.734 -6.320 1.00 24.15 H new ATOM 0 HD2 ARG A 10 -9.721 9.990 -6.787 1.00 62.05 H new ATOM 0 HD3 ARG A 10 -9.380 11.673 -7.137 1.00 62.05 H new ATOM 0 HE ARG A 10 -7.548 10.137 -8.661 1.00 75.44 H new ATOM 0 HH11 ARG A 10 -11.028 10.667 -8.389 1.00 35.34 H new ATOM 0 HH12 ARG A 10 -11.332 10.318 -10.094 1.00 35.34 H new ATOM 0 HH21 ARG A 10 -7.947 9.688 -10.850 1.00 55.40 H new ATOM 0 HH22 ARG A 10 -9.595 9.766 -11.482 1.00 55.40 H new ATOM 198 N MET A 12 -7.783 13.875 -0.209 1.00 72.44 N ATOM 199 CA MET A 12 -7.561 15.291 0.060 1.00 72.41 C ATOM 200 C MET A 12 -8.285 16.159 -0.964 1.00 60.24 C ATOM 201 O MET A 12 -8.631 17.307 -0.686 1.00 3.11 O ATOM 202 CB MET A 12 -6.064 15.606 0.046 1.00 72.31 C ATOM 203 CG MET A 12 -5.664 16.697 1.025 1.00 3.30 C ATOM 204 SD MET A 12 -4.010 16.452 1.700 1.00 10.14 S ATOM 205 CE MET A 12 -3.000 16.870 0.282 1.00 65.22 C ATOM 0 HA MET A 12 -7.963 15.515 1.048 1.00 72.41 H new ATOM 0 HB2 MET A 12 -5.508 14.698 0.279 1.00 72.31 H new ATOM 0 HB3 MET A 12 -5.774 15.908 -0.960 1.00 72.31 H new ATOM 0 HG2 MET A 12 -5.708 17.664 0.524 1.00 3.30 H new ATOM 0 HG3 MET A 12 -6.385 16.729 1.842 1.00 3.30 H new ATOM 0 HE1 MET A 12 -1.947 16.767 0.542 1.00 65.22 H new ATOM 0 HE2 MET A 12 -3.237 16.199 -0.544 1.00 65.22 H new ATOM 0 HE3 MET A 12 -3.200 17.899 -0.017 1.00 65.22 H new ATOM 215 N PHE A 13 -8.511 15.603 -2.150 1.00 41.13 N ATOM 216 CA PHE A 13 -9.193 16.328 -3.217 1.00 25.44 C ATOM 217 C PHE A 13 -10.668 16.525 -2.883 1.00 13.44 C ATOM 218 O PHE A 13 -11.230 15.855 -2.017 1.00 31.45 O ATOM 219 CB PHE A 13 -9.054 15.576 -4.542 1.00 73.11 C ATOM 220 CG PHE A 13 -8.057 16.193 -5.480 1.00 41.22 C ATOM 221 CD1 PHE A 13 -6.785 16.523 -5.041 1.00 23.40 C ATOM 222 CD2 PHE A 13 -8.391 16.444 -6.801 1.00 72.32 C ATOM 223 CE1 PHE A 13 -5.865 17.092 -5.902 1.00 34.50 C ATOM 224 CE2 PHE A 13 -7.476 17.012 -7.667 1.00 41.01 C ATOM 225 CZ PHE A 13 -6.211 17.335 -7.217 1.00 1.41 C ATOM 0 H PHE A 13 -8.232 14.653 -2.397 1.00 41.13 H new ATOM 0 HA PHE A 13 -8.726 17.308 -3.313 1.00 25.44 H new ATOM 0 HB2 PHE A 13 -8.759 14.547 -4.337 1.00 73.11 H new ATOM 0 HB3 PHE A 13 -10.027 15.538 -5.032 1.00 73.11 H new ATOM 0 HD1 PHE A 13 -6.509 16.334 -4.014 1.00 23.40 H new ATOM 0 HD2 PHE A 13 -9.379 16.193 -7.158 1.00 72.32 H new ATOM 0 HE1 PHE A 13 -4.877 17.346 -5.547 1.00 34.50 H new ATOM 0 HE2 PHE A 13 -7.750 17.203 -8.694 1.00 41.01 H new ATOM 0 HZ PHE A 13 -5.493 17.777 -7.892 1.00 1.41 H new ATOM 235 N PRO A 14 -11.312 17.469 -3.585 1.00 50.24 N ATOM 236 CA PRO A 14 -12.730 17.778 -3.382 1.00 15.21 C ATOM 237 C PRO A 14 -13.646 16.705 -3.960 1.00 73.13 C ATOM 238 O PRO A 14 -14.829 16.638 -3.625 1.00 40.45 O ATOM 239 CB PRO A 14 -12.916 19.100 -4.131 1.00 15.23 C ATOM 240 CG PRO A 14 -11.848 19.101 -5.169 1.00 10.11 C ATOM 241 CD PRO A 14 -10.705 18.307 -4.633 1.00 41.02 C ATOM 0 HA PRO A 14 -12.988 17.832 -2.324 1.00 15.21 H new ATOM 0 HB2 PRO A 14 -13.906 19.164 -4.582 1.00 15.23 H new ATOM 0 HB3 PRO A 14 -12.816 19.953 -3.460 1.00 15.23 H new ATOM 0 HG2 PRO A 14 -12.215 18.666 -6.098 1.00 10.11 H new ATOM 0 HG3 PRO A 14 -11.535 20.120 -5.396 1.00 10.11 H new ATOM 0 HD2 PRO A 14 -10.242 17.700 -5.411 1.00 41.02 H new ATOM 0 HD3 PRO A 14 -9.927 18.953 -4.226 1.00 41.02 H new ATOM 249 N SER A 15 -13.092 15.866 -4.830 1.00 10.22 N ATOM 250 CA SER A 15 -13.860 14.798 -5.457 1.00 75.44 C ATOM 251 C SER A 15 -14.217 13.716 -4.442 1.00 3.11 C ATOM 252 O SER A 15 -15.213 13.010 -4.595 1.00 33.25 O ATOM 253 CB SER A 15 -13.071 14.185 -6.616 1.00 3.23 C ATOM 254 OG SER A 15 -12.024 15.046 -7.031 1.00 33.11 O ATOM 0 H SER A 15 -12.114 15.906 -5.116 1.00 10.22 H new ATOM 0 HA SER A 15 -14.784 15.228 -5.843 1.00 75.44 H new ATOM 0 HB2 SER A 15 -12.657 13.224 -6.310 1.00 3.23 H new ATOM 0 HB3 SER A 15 -13.741 13.991 -7.454 1.00 3.23 H new ATOM 0 HG SER A 15 -11.534 14.631 -7.771 1.00 33.11 H new ATOM 260 N SER A 16 -13.394 13.593 -3.405 1.00 14.01 N ATOM 261 CA SER A 16 -13.619 12.596 -2.365 1.00 72.42 C ATOM 262 C SER A 16 -14.764 13.015 -1.448 1.00 51.32 C ATOM 263 O SER A 16 -15.488 12.174 -0.917 1.00 24.30 O ATOM 264 CB SER A 16 -12.345 12.386 -1.545 1.00 44.44 C ATOM 265 OG SER A 16 -12.490 11.303 -0.644 1.00 32.21 O ATOM 0 H SER A 16 -12.566 14.171 -3.263 1.00 14.01 H new ATOM 0 HA SER A 16 -13.889 11.658 -2.849 1.00 72.42 H new ATOM 0 HB2 SER A 16 -11.506 12.196 -2.214 1.00 44.44 H new ATOM 0 HB3 SER A 16 -12.112 13.295 -0.991 1.00 44.44 H new ATOM 0 HG SER A 16 -11.661 11.189 -0.133 1.00 32.21 H new