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 -7.156 6.461 6.851 1.00 0.00 N ATOM 36 CA LYS A 3 -5.738 6.250 6.582 1.00 0.00 C ATOM 37 C LYS A 3 -5.434 4.780 6.344 1.00 0.00 C ATOM 38 O LYS A 3 -4.272 4.374 6.355 1.00 0.00 O ATOM 39 CB LYS A 3 -4.887 6.784 7.735 1.00 0.00 C ATOM 40 CG LYS A 3 -5.425 6.420 9.110 1.00 0.00 C ATOM 41 CD LYS A 3 -5.291 4.930 9.384 1.00 0.00 C ATOM 42 CE LYS A 3 -4.875 4.664 10.821 1.00 0.00 C ATOM 43 NZ LYS A 3 -5.270 3.301 11.272 1.00 0.00 N ATOM 0 HA LYS A 3 -5.488 6.799 5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.873 6.396 7.637 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.822 7.869 7.655 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.886 6.981 9.873 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.473 6.711 9.181 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.241 4.435 9.181 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.555 4.499 8.705 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.795 4.778 10.913 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.330 5.408 11.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.968 3.160 12.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.303 3.200 11.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.815 2.589 10.665 1.00 0.00 H new ATOM 57 N VAL A 4 -6.471 3.985 6.069 1.00 0.00 N ATOM 58 CA VAL A 4 -6.264 2.575 5.765 1.00 0.00 C ATOM 59 C VAL A 4 -5.318 2.470 4.577 1.00 0.00 C ATOM 60 O VAL A 4 -4.698 1.435 4.333 1.00 0.00 O ATOM 61 CB VAL A 4 -7.588 1.853 5.444 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.278 2.502 4.253 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.342 0.374 5.186 1.00 0.00 C ATOM 0 H VAL A 4 -7.444 4.290 6.051 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.837 2.090 6.643 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.246 1.943 6.308 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.210 1.978 4.043 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.492 3.546 4.481 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.626 2.447 3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.288 -0.118 4.961 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.664 0.260 4.340 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.898 -0.081 6.071 1.00 0.00 H new ATOM 73 N PHE A 5 -5.205 3.591 3.865 1.00 0.00 N ATOM 74 CA PHE A 5 -4.333 3.726 2.714 1.00 0.00 C ATOM 75 C PHE A 5 -2.990 3.060 2.960 1.00 0.00 C ATOM 76 O PHE A 5 -2.355 2.548 2.040 1.00 0.00 O ATOM 77 CB PHE A 5 -4.130 5.213 2.430 1.00 0.00 C ATOM 78 CG PHE A 5 -3.544 5.501 1.077 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.181 5.381 0.858 1.00 0.00 C ATOM 80 CD2 PHE A 5 -4.357 5.891 0.025 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.640 5.645 -0.386 1.00 0.00 C ATOM 82 CE2 PHE A 5 -3.821 6.157 -1.221 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.460 6.034 -1.427 1.00 0.00 C ATOM 0 H PHE A 5 -5.728 4.440 4.081 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.795 3.234 1.858 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.089 5.723 2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.477 5.633 3.195 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.534 5.078 1.668 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.421 5.988 0.180 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.576 5.547 -0.544 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.465 6.461 -2.033 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.039 6.242 -2.400 1.00 0.00 H new ATOM 93 N LYS A 6 -2.574 3.071 4.213 1.00 0.00 N ATOM 94 CA LYS A 6 -1.310 2.465 4.606 1.00 0.00 C ATOM 95 C LYS A 6 -1.325 0.977 4.290 1.00 0.00 C ATOM 96 O LYS A 6 -0.392 0.453 3.682 1.00 0.00 O ATOM 97 CB LYS A 6 -1.046 2.692 6.097 1.00 0.00 C ATOM 98 CG LYS A 6 0.204 3.512 6.374 1.00 0.00 C ATOM 99 CD LYS A 6 0.025 4.410 7.587 1.00 0.00 C ATOM 100 CE LYS A 6 1.141 5.438 7.688 1.00 0.00 C ATOM 101 NZ LYS A 6 2.423 4.825 8.131 1.00 0.00 N ATOM 0 H LYS A 6 -3.094 3.495 4.981 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.506 2.936 4.041 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.906 3.196 6.538 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.954 1.726 6.593 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.050 2.844 6.537 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.442 4.121 5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.936 4.920 7.525 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.006 3.802 8.492 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.283 5.916 6.719 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.851 6.220 8.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.158 5.559 8.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.295 4.391 9.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.713 4.096 7.448 1.00 0.00 H new ATOM 115 N ARG A 7 -2.400 0.302 4.686 1.00 0.00 N ATOM 116 CA ARG A 7 -2.534 -1.121 4.416 1.00 0.00 C ATOM 117 C ARG A 7 -2.562 -1.351 2.913 1.00 0.00 C ATOM 118 O ARG A 7 -1.929 -2.273 2.400 1.00 0.00 O ATOM 119 CB ARG A 7 -3.803 -1.678 5.061 1.00 0.00 C ATOM 120 CG ARG A 7 -3.533 -2.734 6.121 1.00 0.00 C ATOM 121 CD ARG A 7 -4.789 -3.524 6.458 1.00 0.00 C ATOM 122 NE ARG A 7 -4.614 -4.955 6.221 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.984 -5.774 7.060 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.465 -5.308 8.189 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.873 -7.063 6.769 1.00 0.00 N ATOM 0 H ARG A 7 -3.184 0.716 5.191 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.680 -1.644 4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.362 -0.858 5.511 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.437 -2.108 4.285 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.758 -3.415 5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.151 -2.256 7.023 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.052 -3.359 7.503 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.621 -3.156 5.858 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.997 -5.350 5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.548 -4.317 8.418 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.983 -5.940 8.828 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.270 -7.426 5.903 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.390 -7.691 7.412 1.00 0.00 H new ATOM 139 N LEU A 8 -3.286 -0.485 2.210 1.00 0.00 N ATOM 140 CA LEU A 8 -3.377 -0.573 0.762 1.00 0.00 C ATOM 141 C LEU A 8 -2.007 -0.316 0.153 1.00 0.00 C ATOM 142 O LEU A 8 -1.581 -1.018 -0.764 1.00 0.00 O ATOM 143 CB LEU A 8 -4.392 0.436 0.222 1.00 0.00 C ATOM 144 CG LEU A 8 -5.859 0.062 0.442 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.754 1.276 0.248 1.00 0.00 C ATOM 146 CD2 LEU A 8 -6.268 -1.061 -0.499 1.00 0.00 C ATOM 0 H LEU A 8 -3.816 0.283 2.621 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.714 -1.573 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.205 1.402 0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.222 0.562 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.976 -0.289 1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.794 0.991 0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.476 2.051 0.962 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.635 1.658 -0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.314 -1.315 -0.329 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.136 -0.737 -1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.647 -1.937 -0.312 1.00 0.00 H new ATOM 158 N GLU A 9 -1.311 0.684 0.688 1.00 0.00 N ATOM 159 CA GLU A 9 0.022 1.015 0.210 1.00 0.00 C ATOM 160 C GLU A 9 0.970 -0.153 0.451 1.00 0.00 C ATOM 161 O GLU A 9 1.957 -0.323 -0.265 1.00 0.00 O ATOM 162 CB GLU A 9 0.545 2.272 0.909 1.00 0.00 C ATOM 163 CG GLU A 9 1.821 2.825 0.295 1.00 0.00 C ATOM 164 CD GLU A 9 2.138 4.228 0.774 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.738 4.364 1.862 1.00 0.00 O ATOM 166 OE2 GLU A 9 1.786 5.192 0.062 1.00 0.00 O ATOM 0 H GLU A 9 -1.648 1.274 1.448 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.032 1.211 -0.861 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.226 3.042 0.878 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.726 2.044 1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.653 2.165 0.540 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.725 2.829 -0.791 1.00 0.00 H new ATOM 173 N LYS A 10 0.658 -0.966 1.460 1.00 0.00 N ATOM 174 CA LYS A 10 1.479 -2.125 1.782 1.00 0.00 C ATOM 175 C LYS A 10 1.342 -3.186 0.697 1.00 0.00 C ATOM 176 O LYS A 10 2.321 -3.825 0.309 1.00 0.00 O ATOM 177 CB LYS A 10 1.075 -2.705 3.139 1.00 0.00 C ATOM 178 CG LYS A 10 2.257 -3.126 3.998 1.00 0.00 C ATOM 179 CD LYS A 10 2.763 -1.975 4.853 1.00 0.00 C ATOM 180 CE LYS A 10 4.282 -1.913 4.862 1.00 0.00 C ATOM 181 NZ LYS A 10 4.806 -0.984 3.824 1.00 0.00 N ATOM 0 H LYS A 10 -0.154 -0.841 2.064 1.00 0.00 H new ATOM 0 HA LYS A 10 2.520 -1.808 1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.488 -1.964 3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.428 -3.567 2.978 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.964 -3.956 4.641 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.062 -3.487 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.362 -1.035 4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.396 -2.090 5.873 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.626 -1.591 5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.687 -2.911 4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.845 -0.970 3.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.499 -1.305 2.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.440 -0.026 3.999 1.00 0.00 H new ATOM 195 N SER A 11 0.119 -3.364 0.206 1.00 0.00 N ATOM 196 CA SER A 11 -0.150 -4.341 -0.841 1.00 0.00 C ATOM 197 C SER A 11 0.456 -3.893 -2.167 1.00 0.00 C ATOM 198 O SER A 11 0.966 -4.710 -2.935 1.00 0.00 O ATOM 199 CB SER A 11 -1.658 -4.549 -0.999 1.00 0.00 C ATOM 200 OG SER A 11 -2.266 -4.843 0.246 1.00 0.00 O ATOM 0 H SER A 11 -0.701 -2.843 0.517 1.00 0.00 H new ATOM 0 HA SER A 11 0.310 -5.286 -0.551 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.109 -3.653 -1.425 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.844 -5.363 -1.699 1.00 0.00 H new ATOM 0 HG SER A 11 -3.229 -4.970 0.118 1.00 0.00 H new