USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= 0.8 (180deg=0.413) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.177 0.227 -4.648 1.00 0.00 N ATOM 55 CA ILE A 4 -4.597 0.392 -4.428 1.00 0.00 C ATOM 56 C ILE A 4 -5.004 1.443 -3.422 1.00 0.00 C ATOM 57 O ILE A 4 -6.093 1.985 -3.512 1.00 0.00 O ATOM 58 CB ILE A 4 -5.313 -0.925 -4.118 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.814 -1.603 -2.817 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.176 -1.849 -5.349 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.662 -2.816 -2.406 1.00 0.00 C ATOM 0 HA ILE A 4 -4.928 0.769 -5.396 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.365 -0.715 -3.927 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.780 -1.920 -2.953 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.820 -0.872 -2.008 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.679 -2.795 -5.151 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.631 -1.370 -6.216 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.121 -2.034 -5.549 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.261 -3.246 -1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.692 -2.500 -2.239 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.636 -3.564 -3.199 1.00 0.00 H new ATOM 73 N LEU A 5 -4.173 1.754 -2.415 1.00 0.00 N ATOM 74 CA LEU A 5 -4.460 2.755 -1.405 1.00 0.00 C ATOM 75 C LEU A 5 -4.735 4.151 -1.960 1.00 0.00 C ATOM 76 O LEU A 5 -5.637 4.847 -1.495 1.00 0.00 O ATOM 77 CB LEU A 5 -3.339 2.760 -0.339 1.00 0.00 C ATOM 78 CG LEU A 5 -3.031 1.366 0.266 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.916 1.458 1.317 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.267 0.703 0.895 1.00 0.00 C ATOM 0 H LEU A 5 -3.268 1.301 -2.288 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.401 2.467 -0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.429 3.158 -0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.621 3.439 0.466 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.704 0.742 -0.566 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.719 0.467 1.726 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.009 1.846 0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.227 2.127 2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.991 -0.270 1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.651 1.335 1.695 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.037 0.573 0.134 1.00 0.00 H new ATOM 92 N ALA A 6 -4.024 4.566 -3.030 1.00 0.00 N ATOM 93 CA ALA A 6 -4.344 5.771 -3.777 1.00 0.00 C ATOM 94 C ALA A 6 -5.729 5.706 -4.437 1.00 0.00 C ATOM 95 O ALA A 6 -6.532 6.637 -4.390 1.00 0.00 O ATOM 96 CB ALA A 6 -3.279 5.960 -4.876 1.00 0.00 C ATOM 0 H ALA A 6 -3.212 4.064 -3.390 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.354 6.606 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.502 6.860 -5.448 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.295 6.057 -4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.285 5.097 -5.541 1.00 0.00 H new ATOM 102 N SER A 7 -6.058 4.556 -5.047 1.00 0.00 N ATOM 103 CA SER A 7 -7.363 4.260 -5.613 1.00 0.00 C ATOM 104 C SER A 7 -8.488 4.155 -4.597 1.00 0.00 C ATOM 105 O SER A 7 -9.627 4.523 -4.859 1.00 0.00 O ATOM 106 CB SER A 7 -7.376 2.915 -6.390 1.00 0.00 C ATOM 107 OG SER A 7 -6.249 2.811 -7.260 1.00 0.00 O ATOM 0 H SER A 7 -5.395 3.789 -5.158 1.00 0.00 H new ATOM 0 HA SER A 7 -7.538 5.115 -6.266 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.372 2.084 -5.684 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.295 2.836 -6.970 1.00 0.00 H new ATOM 0 HG SER A 7 -6.281 1.955 -7.735 1.00 0.00 H new ATOM 113 N LEU A 8 -8.224 3.619 -3.396 1.00 0.00 N ATOM 114 CA LEU A 8 -9.162 3.605 -2.294 1.00 0.00 C ATOM 115 C LEU A 8 -9.476 4.978 -1.766 1.00 0.00 C ATOM 116 O LEU A 8 -10.639 5.288 -1.508 1.00 0.00 O ATOM 117 CB LEU A 8 -8.708 2.691 -1.129 1.00 0.00 C ATOM 118 CG LEU A 8 -8.726 1.181 -1.454 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.146 0.388 -0.275 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.137 0.660 -1.773 1.00 0.00 C ATOM 0 H LEU A 8 -7.332 3.178 -3.172 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.076 3.191 -2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.697 2.974 -0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.353 2.872 -0.269 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.115 1.040 -2.346 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.161 -0.676 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.119 0.705 -0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.745 0.571 0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.090 -0.406 -1.994 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.788 0.824 -0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.535 1.192 -2.637 1.00 0.00 H new ATOM 132 N ALA A 9 -8.459 5.859 -1.672 1.00 0.00 N ATOM 133 CA ALA A 9 -8.659 7.266 -1.405 1.00 0.00 C ATOM 134 C ALA A 9 -9.543 7.905 -2.466 1.00 0.00 C ATOM 135 O ALA A 9 -10.490 8.615 -2.152 1.00 0.00 O ATOM 136 CB ALA A 9 -7.298 7.982 -1.317 1.00 0.00 C ATOM 0 H ALA A 9 -7.480 5.597 -1.782 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.171 7.368 -0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.457 9.041 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.708 7.544 -0.512 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.765 7.868 -2.261 1.00 0.00 H new ATOM 142 N ALA A 10 -9.309 7.578 -3.749 1.00 0.00 N ATOM 143 CA ALA A 10 -10.148 8.002 -4.846 1.00 0.00 C ATOM 144 C ALA A 10 -11.600 7.537 -4.818 1.00 0.00 C ATOM 145 O ALA A 10 -12.533 8.290 -5.084 1.00 0.00 O ATOM 146 CB ALA A 10 -9.551 7.449 -6.159 1.00 0.00 C ATOM 0 H ALA A 10 -8.518 7.004 -4.040 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.165 9.089 -4.764 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.172 7.759 -7.000 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.541 7.837 -6.291 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.519 6.360 -6.114 1.00 0.00 H new ATOM 152 N LYS A 11 -11.821 6.245 -4.534 1.00 0.00 N ATOM 153 CA LYS A 11 -13.131 5.643 -4.604 1.00 0.00 C ATOM 154 C LYS A 11 -13.970 5.840 -3.362 1.00 0.00 C ATOM 155 O LYS A 11 -15.172 6.091 -3.436 1.00 0.00 O ATOM 156 CB LYS A 11 -12.988 4.115 -4.887 1.00 0.00 C ATOM 157 CG LYS A 11 -14.313 3.330 -5.040 1.00 0.00 C ATOM 158 CD LYS A 11 -14.832 2.709 -3.725 1.00 0.00 C ATOM 159 CE LYS A 11 -16.315 2.324 -3.758 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.812 2.138 -2.375 1.00 0.00 N ATOM 0 H LYS A 11 -11.084 5.599 -4.250 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.654 6.151 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.405 3.987 -5.799 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.414 3.667 -4.076 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.075 3.999 -5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.170 2.536 -5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.242 1.821 -3.497 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.669 3.417 -2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.891 3.101 -4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.450 1.406 -4.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.576 1.432 -2.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.034 1.809 -1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.176 3.042 -2.012 1.00 0.00 H new ATOM 174 N PHE A 12 -13.381 5.671 -2.162 1.00 0.00 N ATOM 175 CA PHE A 12 -14.132 5.829 -0.928 1.00 0.00 C ATOM 176 C PHE A 12 -14.181 7.267 -0.504 1.00 0.00 C ATOM 177 O PHE A 12 -15.086 7.696 0.209 1.00 0.00 O ATOM 178 CB PHE A 12 -13.565 4.965 0.227 1.00 0.00 C ATOM 179 CG PHE A 12 -14.087 3.557 0.136 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.305 3.223 0.755 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.355 2.547 -0.509 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.774 1.903 0.749 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.825 1.226 -0.528 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.033 0.902 0.107 1.00 0.00 C ATOM 0 H PHE A 12 -12.399 5.428 -2.034 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.143 5.481 -1.141 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.476 4.959 0.184 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.844 5.401 1.186 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.886 3.993 1.241 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.422 2.790 -0.995 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.705 1.657 1.238 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.257 0.458 -1.032 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.391 -0.117 0.101 1.00 0.00 H new ATOM 194 N GLY A 13 -13.250 8.072 -1.027 1.00 0.00 N ATOM 195 CA GLY A 13 -13.375 9.502 -1.037 1.00 0.00 C ATOM 196 C GLY A 13 -13.644 9.992 -2.423 1.00 0.00 C ATOM 197 O GLY A 13 -12.706 10.449 -3.065 1.00 0.00 O ATOM 0 H GLY A 13 -12.389 7.730 -1.454 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.184 9.807 -0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.461 9.956 -0.655 1.00 0.00 H new ATOM 201 N PRO A 14 -14.867 10.045 -2.946 1.00 0.00 N ATOM 202 CA PRO A 14 -15.171 10.885 -4.100 1.00 0.00 C ATOM 203 C PRO A 14 -14.934 12.336 -3.732 1.00 0.00 C ATOM 204 O PRO A 14 -14.494 13.120 -4.564 1.00 0.00 O ATOM 205 CB PRO A 14 -16.636 10.553 -4.425 1.00 0.00 C ATOM 206 CG PRO A 14 -17.237 10.097 -3.088 1.00 0.00 C ATOM 207 CD PRO A 14 -16.062 9.394 -2.404 1.00 0.00 C ATOM 0 HA PRO A 14 -14.545 10.709 -4.975 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.161 11.423 -4.819 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.707 9.769 -5.179 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.600 10.940 -2.500 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.081 9.423 -3.234 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.114 9.502 -1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.062 8.325 -2.619 1.00 0.00 H new ATOM 215 N LYS A 15 -15.145 12.678 -2.445 1.00 0.00 N ATOM 216 CA LYS A 15 -14.669 13.893 -1.828 1.00 0.00 C ATOM 217 C LYS A 15 -13.144 14.024 -1.873 1.00 0.00 C ATOM 218 O LYS A 15 -12.608 15.066 -2.234 1.00 0.00 O ATOM 219 CB LYS A 15 -15.092 13.944 -0.334 1.00 0.00 C ATOM 220 CG LYS A 15 -16.612 13.978 -0.081 1.00 0.00 C ATOM 221 CD LYS A 15 -16.928 13.971 1.431 1.00 0.00 C ATOM 222 CE LYS A 15 -18.424 14.097 1.759 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.646 14.050 3.227 1.00 0.00 N ATOM 0 H LYS A 15 -15.670 12.085 -1.802 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.113 14.709 -2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.675 13.075 0.175 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.644 14.826 0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.040 14.869 -0.540 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.082 13.117 -0.557 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.548 13.047 1.867 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.392 14.792 1.907 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.812 15.033 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.976 13.290 1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.663 14.137 3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.295 13.146 3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.136 14.835 3.681 1.00 0.00 H new