USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.041 6.559 7.296 1.00 0.00 N ATOM 36 CA LYS A 3 -5.664 6.280 6.902 1.00 0.00 C ATOM 37 C LYS A 3 -5.486 4.826 6.499 1.00 0.00 C ATOM 38 O LYS A 3 -4.359 4.342 6.394 1.00 0.00 O ATOM 39 CB LYS A 3 -4.701 6.633 8.036 1.00 0.00 C ATOM 40 CG LYS A 3 -4.941 5.837 9.309 1.00 0.00 C ATOM 41 CD LYS A 3 -3.957 6.221 10.402 1.00 0.00 C ATOM 42 CE LYS A 3 -2.845 5.193 10.539 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.586 5.646 9.885 1.00 0.00 N ATOM 0 HA LYS A 3 -5.436 6.901 6.036 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.678 6.463 7.699 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.791 7.696 8.260 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.959 6.007 9.659 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.851 4.772 9.095 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.526 7.197 10.178 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.485 6.316 11.351 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.657 5.001 11.595 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.166 4.250 10.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.853 4.917 10.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.759 5.805 8.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.266 6.532 10.325 1.00 0.00 H new ATOM 57 N VAL A 4 -6.593 4.136 6.213 1.00 0.00 N ATOM 58 CA VAL A 4 -6.505 2.754 5.756 1.00 0.00 C ATOM 59 C VAL A 4 -5.610 2.709 4.527 1.00 0.00 C ATOM 60 O VAL A 4 -5.056 1.671 4.167 1.00 0.00 O ATOM 61 CB VAL A 4 -7.888 2.168 5.410 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.789 0.669 5.171 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.888 2.474 6.514 1.00 0.00 C ATOM 0 H VAL A 4 -7.541 4.505 6.289 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.091 2.150 6.563 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.241 2.636 4.491 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.775 0.273 4.928 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.107 0.477 4.343 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.414 0.181 6.071 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.859 2.053 6.253 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.542 2.035 7.450 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.981 3.554 6.632 1.00 0.00 H new ATOM 73 N PHE A 5 -5.460 3.882 3.917 1.00 0.00 N ATOM 74 CA PHE A 5 -4.620 4.077 2.751 1.00 0.00 C ATOM 75 C PHE A 5 -3.294 3.353 2.913 1.00 0.00 C ATOM 76 O PHE A 5 -2.702 2.879 1.944 1.00 0.00 O ATOM 77 CB PHE A 5 -4.378 5.575 2.571 1.00 0.00 C ATOM 78 CG PHE A 5 -3.883 5.952 1.204 1.00 0.00 C ATOM 79 CD1 PHE A 5 -4.671 5.736 0.084 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.631 6.521 1.038 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.218 6.082 -1.175 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.173 6.868 -0.219 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.968 6.649 -1.327 1.00 0.00 C ATOM 0 H PHE A 5 -5.928 4.733 4.228 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.120 3.668 1.873 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.307 6.110 2.770 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.653 5.908 3.314 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.649 5.293 0.197 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.005 6.696 1.901 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.841 5.909 -2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.194 7.310 -0.335 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.613 6.921 -2.310 1.00 0.00 H new ATOM 93 N LYS A 6 -2.846 3.270 4.153 1.00 0.00 N ATOM 94 CA LYS A 6 -1.595 2.599 4.476 1.00 0.00 C ATOM 95 C LYS A 6 -1.648 1.149 4.022 1.00 0.00 C ATOM 96 O LYS A 6 -0.699 0.638 3.427 1.00 0.00 O ATOM 97 CB LYS A 6 -1.319 2.672 5.979 1.00 0.00 C ATOM 98 CG LYS A 6 0.161 2.702 6.324 1.00 0.00 C ATOM 99 CD LYS A 6 0.695 4.126 6.364 1.00 0.00 C ATOM 100 CE LYS A 6 1.279 4.543 5.023 1.00 0.00 C ATOM 101 NZ LYS A 6 0.718 5.840 4.553 1.00 0.00 N ATOM 0 H LYS A 6 -3.332 3.661 4.960 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.784 3.105 3.951 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.797 3.564 6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.780 1.813 6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.320 2.225 7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.719 2.123 5.588 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.109 4.809 6.640 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.461 4.207 7.136 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.362 4.626 5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.076 3.770 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.141 6.089 3.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.313 5.754 4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.934 6.584 5.247 1.00 0.00 H new ATOM 115 N ARG A 7 -2.775 0.493 4.286 1.00 0.00 N ATOM 116 CA ARG A 7 -2.953 -0.892 3.880 1.00 0.00 C ATOM 117 C ARG A 7 -2.832 -1.002 2.367 1.00 0.00 C ATOM 118 O ARG A 7 -2.123 -1.864 1.849 1.00 0.00 O ATOM 119 CB ARG A 7 -4.313 -1.419 4.340 1.00 0.00 C ATOM 120 CG ARG A 7 -4.220 -2.629 5.257 1.00 0.00 C ATOM 121 CD ARG A 7 -4.516 -2.261 6.703 1.00 0.00 C ATOM 122 NE ARG A 7 -3.297 -2.159 7.503 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.233 -1.541 8.680 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.314 -0.968 9.196 1.00 0.00 N ATOM 125 NH2 ARG A 7 -2.085 -1.496 9.343 1.00 0.00 N ATOM 0 H ARG A 7 -3.572 0.898 4.776 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.176 -1.497 4.348 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.846 -0.621 4.858 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.906 -1.682 3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.923 -3.393 4.924 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.222 -3.062 5.188 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.050 -1.311 6.733 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.175 -3.011 7.140 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.446 -2.586 7.138 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.199 -1.000 8.690 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.259 -0.496 10.098 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.252 -1.935 8.951 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.035 -1.023 10.245 1.00 0.00 H new ATOM 139 N LEU A 8 -3.514 -0.102 1.662 1.00 0.00 N ATOM 140 CA LEU A 8 -3.461 -0.083 0.210 1.00 0.00 C ATOM 141 C LEU A 8 -2.046 0.239 -0.240 1.00 0.00 C ATOM 142 O LEU A 8 -1.513 -0.392 -1.153 1.00 0.00 O ATOM 143 CB LEU A 8 -4.442 0.946 -0.355 1.00 0.00 C ATOM 144 CG LEU A 8 -5.897 0.481 -0.429 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.640 0.849 0.845 1.00 0.00 C ATOM 146 CD2 LEU A 8 -6.587 1.084 -1.644 1.00 0.00 C ATOM 0 H LEU A 8 -4.106 0.619 2.074 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.747 -1.065 -0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.395 1.846 0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.115 1.226 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.908 -0.604 -0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.674 0.510 0.774 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.159 0.370 1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.621 1.931 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.622 0.743 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.566 2.171 -1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.068 0.770 -2.550 1.00 0.00 H new ATOM 158 N GLU A 9 -1.432 1.214 0.425 1.00 0.00 N ATOM 159 CA GLU A 9 -0.067 1.599 0.107 1.00 0.00 C ATOM 160 C GLU A 9 0.883 0.447 0.412 1.00 0.00 C ATOM 161 O GLU A 9 1.935 0.315 -0.213 1.00 0.00 O ATOM 162 CB GLU A 9 0.339 2.842 0.900 1.00 0.00 C ATOM 163 CG GLU A 9 1.549 3.562 0.325 1.00 0.00 C ATOM 164 CD GLU A 9 2.807 3.329 1.139 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.954 3.970 2.201 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.646 2.507 0.714 1.00 0.00 O ATOM 0 H GLU A 9 -1.858 1.747 1.183 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.010 1.835 -0.956 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.503 3.533 0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.554 2.553 1.929 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.715 3.225 -0.698 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.343 4.631 0.279 1.00 0.00 H new ATOM 173 N LYS A 10 0.496 -0.395 1.370 1.00 0.00 N ATOM 174 CA LYS A 10 1.309 -1.543 1.743 1.00 0.00 C ATOM 175 C LYS A 10 1.295 -2.579 0.626 1.00 0.00 C ATOM 176 O LYS A 10 2.307 -3.220 0.343 1.00 0.00 O ATOM 177 CB LYS A 10 0.795 -2.164 3.043 1.00 0.00 C ATOM 178 CG LYS A 10 1.902 -2.654 3.962 1.00 0.00 C ATOM 179 CD LYS A 10 1.606 -2.329 5.417 1.00 0.00 C ATOM 180 CE LYS A 10 0.491 -3.202 5.968 1.00 0.00 C ATOM 181 NZ LYS A 10 0.986 -4.547 6.371 1.00 0.00 N ATOM 0 H LYS A 10 -0.372 -0.301 1.897 1.00 0.00 H new ATOM 0 HA LYS A 10 2.334 -1.206 1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.192 -1.427 3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.138 -2.999 2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.022 -3.731 3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.847 -2.195 3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.508 -2.470 6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.326 -1.280 5.507 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.036 -2.710 6.828 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.289 -3.313 5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.195 -5.111 6.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.397 -5.027 5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.712 -4.443 7.108 1.00 0.00 H new ATOM 195 N SER A 11 0.137 -2.730 -0.012 1.00 0.00 N ATOM 196 CA SER A 11 -0.014 -3.679 -1.106 1.00 0.00 C ATOM 197 C SER A 11 0.751 -3.207 -2.337 1.00 0.00 C ATOM 198 O SER A 11 1.390 -4.002 -3.027 1.00 0.00 O ATOM 199 CB SER A 11 -1.493 -3.864 -1.449 1.00 0.00 C ATOM 200 OG SER A 11 -1.657 -4.760 -2.535 1.00 0.00 O ATOM 0 H SER A 11 -0.709 -2.206 0.212 1.00 0.00 H new ATOM 0 HA SER A 11 0.398 -4.636 -0.786 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.027 -4.243 -0.577 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.935 -2.900 -1.699 1.00 0.00 H new ATOM 0 HG SER A 11 -2.611 -4.862 -2.733 1.00 0.00 H new