USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -126:sc= -0.0118 (180deg=-0.267) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 3.291 -1.554 -2.628 1.00 0.00 N ATOM 19 CA LYS A 2 3.714 -2.860 -3.104 1.00 0.00 C ATOM 20 C LYS A 2 4.824 -3.394 -2.196 1.00 0.00 C ATOM 21 O LYS A 2 5.093 -4.594 -2.179 1.00 0.00 O ATOM 22 CB LYS A 2 4.107 -2.791 -4.581 1.00 0.00 C ATOM 23 CG LYS A 2 3.089 -3.526 -5.455 1.00 0.00 C ATOM 24 CD LYS A 2 3.490 -3.470 -6.930 1.00 0.00 C ATOM 25 CE LYS A 2 2.257 -3.398 -7.832 1.00 0.00 C ATOM 26 NZ LYS A 2 1.917 -1.989 -8.132 1.00 0.00 N ATOM 0 HA LYS A 2 2.889 -3.570 -3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.175 -1.749 -4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.095 -3.231 -4.719 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.013 -4.565 -5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.103 -3.079 -5.325 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.124 -2.601 -7.105 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.079 -4.351 -7.184 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.445 -3.938 -8.760 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.413 -3.886 -7.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.078 -1.957 -8.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.717 -1.484 -7.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.717 -1.534 -8.617 1.00 0.00 H new ATOM 39 N THR A 3 5.437 -2.476 -1.463 1.00 0.00 N ATOM 40 CA THR A 3 6.512 -2.839 -0.555 1.00 0.00 C ATOM 41 C THR A 3 5.943 -3.451 0.726 1.00 0.00 C ATOM 42 O THR A 3 6.593 -4.277 1.366 1.00 0.00 O ATOM 43 CB THR A 3 7.363 -1.592 -0.307 1.00 0.00 C ATOM 44 OG1 THR A 3 7.752 -1.172 -1.612 1.00 0.00 O ATOM 45 CG2 THR A 3 8.686 -1.915 0.390 1.00 0.00 C ATOM 0 H THR A 3 5.210 -1.482 -1.479 1.00 0.00 H new ATOM 0 HA THR A 3 7.154 -3.607 -0.988 1.00 0.00 H new ATOM 0 HB THR A 3 6.798 -0.882 0.297 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.306 -0.367 -1.545 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.251 -0.995 0.542 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.485 -2.381 1.355 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.266 -2.599 -0.229 1.00 0.00 H new ATOM 53 N ASP A 4 4.736 -3.022 1.064 1.00 0.00 N ATOM 54 CA ASP A 4 4.072 -3.517 2.258 1.00 0.00 C ATOM 55 C ASP A 4 3.398 -4.855 1.944 1.00 0.00 C ATOM 56 O ASP A 4 3.077 -5.620 2.852 1.00 0.00 O ATOM 57 CB ASP A 4 2.991 -2.543 2.731 1.00 0.00 C ATOM 58 CG ASP A 4 3.339 -1.757 3.997 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.504 -1.709 4.420 1.00 0.00 O ATOM 60 OD2 ASP A 4 2.341 -1.168 4.564 1.00 0.00 O ATOM 0 H ASP A 4 4.200 -2.337 0.531 1.00 0.00 H new ATOM 0 HA ASP A 4 4.823 -3.629 3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.783 -1.836 1.928 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.072 -3.102 2.909 1.00 0.00 H new ATOM 66 N SER A 5 3.204 -5.095 0.656 1.00 0.00 N ATOM 67 CA SER A 5 2.575 -6.327 0.211 1.00 0.00 C ATOM 68 C SER A 5 3.520 -7.509 0.436 1.00 0.00 C ATOM 69 O SER A 5 3.123 -8.663 0.287 1.00 0.00 O ATOM 70 CB SER A 5 2.176 -6.240 -1.264 1.00 0.00 C ATOM 71 OG SER A 5 0.788 -5.957 -1.425 1.00 0.00 O ATOM 0 H SER A 5 3.471 -4.457 -0.094 1.00 0.00 H new ATOM 0 HA SER A 5 1.668 -6.479 0.797 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.764 -5.463 -1.754 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.414 -7.181 -1.760 1.00 0.00 H new ATOM 0 HG SER A 5 0.573 -5.908 -2.380 1.00 0.00 H new ATOM 77 N PHE A 6 4.754 -7.179 0.791 1.00 0.00 N ATOM 78 CA PHE A 6 5.759 -8.199 1.038 1.00 0.00 C ATOM 79 C PHE A 6 5.347 -9.104 2.201 1.00 0.00 C ATOM 80 O PHE A 6 5.845 -10.222 2.328 1.00 0.00 O ATOM 81 CB PHE A 6 7.053 -7.471 1.407 1.00 0.00 C ATOM 82 CG PHE A 6 7.138 -7.060 2.878 1.00 0.00 C ATOM 83 CD1 PHE A 6 6.276 -6.134 3.376 1.00 0.00 C ATOM 84 CD2 PHE A 6 8.076 -7.620 3.688 1.00 0.00 C ATOM 85 CE1 PHE A 6 6.354 -5.752 4.741 1.00 0.00 C ATOM 86 CE2 PHE A 6 8.155 -7.238 5.053 1.00 0.00 C ATOM 87 CZ PHE A 6 7.292 -6.312 5.551 1.00 0.00 C ATOM 0 H PHE A 6 5.080 -6.220 0.913 1.00 0.00 H new ATOM 0 HA PHE A 6 5.882 -8.823 0.153 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.900 -8.115 1.171 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.147 -6.580 0.786 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.531 -5.689 2.733 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.761 -8.356 3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.669 -5.017 5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.900 -7.683 5.696 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.352 -6.022 6.589 1.00 0.00 H new ATOM 97 N VAL A 7 4.443 -8.587 3.020 1.00 0.00 N ATOM 98 CA VAL A 7 3.959 -9.335 4.168 1.00 0.00 C ATOM 99 C VAL A 7 3.186 -10.563 3.682 1.00 0.00 C ATOM 100 O VAL A 7 3.005 -11.523 4.430 1.00 0.00 O ATOM 101 CB VAL A 7 3.127 -8.424 5.072 1.00 0.00 C ATOM 102 CG1 VAL A 7 2.621 -9.184 6.300 1.00 0.00 C ATOM 103 CG2 VAL A 7 3.924 -7.184 5.484 1.00 0.00 C ATOM 0 H VAL A 7 4.033 -7.659 2.912 1.00 0.00 H new ATOM 0 HA VAL A 7 4.794 -9.694 4.770 1.00 0.00 H new ATOM 0 HB VAL A 7 2.259 -8.090 4.504 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.032 -8.513 6.926 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.999 -10.020 5.980 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.470 -9.561 6.870 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.309 -6.553 6.126 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.819 -7.490 6.025 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.212 -6.624 4.594 1.00 0.00 H new ATOM 113 N GLY A 8 2.750 -10.492 2.433 1.00 0.00 N ATOM 114 CA GLY A 8 2.000 -11.586 1.839 1.00 0.00 C ATOM 115 C GLY A 8 2.877 -12.830 1.683 1.00 0.00 C ATOM 116 O GLY A 8 2.368 -13.929 1.465 1.00 0.00 O ATOM 0 H GLY A 8 2.902 -9.694 1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.137 -11.821 2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.617 -11.282 0.865 1.00 0.00 H new ATOM 120 N LEU A 9 4.179 -12.616 1.802 1.00 0.00 N ATOM 121 CA LEU A 9 5.131 -13.707 1.677 1.00 0.00 C ATOM 122 C LEU A 9 5.013 -14.623 2.896 1.00 0.00 C ATOM 123 O LEU A 9 5.396 -15.791 2.839 1.00 0.00 O ATOM 124 CB LEU A 9 6.543 -13.162 1.451 1.00 0.00 C ATOM 125 CG LEU A 9 7.366 -13.861 0.367 1.00 0.00 C ATOM 126 CD1 LEU A 9 7.568 -15.340 0.701 1.00 0.00 C ATOM 127 CD2 LEU A 9 6.734 -13.667 -1.013 1.00 0.00 C ATOM 0 H LEU A 9 4.597 -11.704 1.984 1.00 0.00 H new ATOM 0 HA LEU A 9 4.904 -14.313 0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.467 -12.105 1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.090 -13.225 2.392 1.00 0.00 H new ATOM 0 HG LEU A 9 8.353 -13.399 0.337 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.156 -15.814 -0.085 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.094 -15.430 1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.598 -15.832 0.775 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.339 -14.174 -1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.728 -14.086 -1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.685 -12.603 -1.244 1.00 0.00 H new ATOM 139 N MET A 10 4.482 -14.060 3.971 1.00 0.00 N ATOM 140 CA MET A 10 4.309 -14.812 5.202 1.00 0.00 C ATOM 141 C MET A 10 3.023 -15.640 5.163 1.00 0.00 C ATOM 142 O MET A 10 3.055 -16.828 4.847 1.00 0.00 O ATOM 143 CB MET A 10 4.258 -13.846 6.388 1.00 0.00 C ATOM 144 CG MET A 10 5.661 -13.579 6.938 1.00 0.00 C ATOM 145 SD MET A 10 5.552 -12.697 8.486 1.00 0.00 S ATOM 146 CE MET A 10 5.115 -14.040 9.578 1.00 0.00 C ATOM 0 H MET A 10 4.166 -13.091 4.015 1.00 0.00 H new ATOM 0 HA MET A 10 5.154 -15.492 5.312 1.00 0.00 H new ATOM 0 HB2 MET A 10 3.800 -12.907 6.077 1.00 0.00 H new ATOM 0 HB3 MET A 10 3.628 -14.263 7.174 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.189 -14.521 7.083 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.238 -12.998 6.219 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.209 -13.783 10.126 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.941 -14.943 8.993 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.928 -14.215 10.283 1.00 0.00 H new