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 -7.012 6.934 7.134 1.00 0.00 N ATOM 36 CA LYS A 3 -5.632 6.691 6.728 1.00 0.00 C ATOM 37 C LYS A 3 -5.368 5.208 6.526 1.00 0.00 C ATOM 38 O LYS A 3 -4.215 4.792 6.409 1.00 0.00 O ATOM 39 CB LYS A 3 -4.661 7.263 7.762 1.00 0.00 C ATOM 40 CG LYS A 3 -3.202 7.173 7.342 1.00 0.00 C ATOM 41 CD LYS A 3 -2.404 6.274 8.273 1.00 0.00 C ATOM 42 CE LYS A 3 -1.625 7.083 9.297 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.101 6.228 10.398 1.00 0.00 N ATOM 0 HA LYS A 3 -5.473 7.196 5.775 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.914 8.307 7.947 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.793 6.732 8.705 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.139 6.790 6.324 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.763 8.171 7.335 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.079 5.589 8.786 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.715 5.664 7.689 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.795 7.589 8.804 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.269 7.857 9.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.576 6.817 11.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.894 5.764 10.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.466 5.505 10.004 1.00 0.00 H new ATOM 57 N VAL A 4 -6.434 4.410 6.425 1.00 0.00 N ATOM 58 CA VAL A 4 -6.269 2.984 6.165 1.00 0.00 C ATOM 59 C VAL A 4 -5.443 2.819 4.898 1.00 0.00 C ATOM 60 O VAL A 4 -4.826 1.781 4.656 1.00 0.00 O ATOM 61 CB VAL A 4 -7.624 2.266 6.004 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.419 2.871 4.857 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.416 0.774 5.791 1.00 0.00 C ATOM 0 H VAL A 4 -7.401 4.722 6.518 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.764 2.531 7.018 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.197 2.402 6.921 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.372 2.350 4.760 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.601 3.927 5.058 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.854 2.770 3.930 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.383 0.284 5.679 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.822 0.614 4.891 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.893 0.353 6.650 1.00 0.00 H new ATOM 73 N PHE A 5 -5.422 3.895 4.115 1.00 0.00 N ATOM 74 CA PHE A 5 -4.667 3.972 2.880 1.00 0.00 C ATOM 75 C PHE A 5 -3.277 3.384 3.057 1.00 0.00 C ATOM 76 O PHE A 5 -2.698 2.823 2.129 1.00 0.00 O ATOM 77 CB PHE A 5 -4.566 5.439 2.463 1.00 0.00 C ATOM 78 CG PHE A 5 -4.215 5.638 1.016 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.950 5.322 0.547 1.00 0.00 C ATOM 80 CD2 PHE A 5 -5.150 6.139 0.126 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.625 5.504 -0.784 1.00 0.00 C ATOM 82 CE2 PHE A 5 -4.831 6.323 -1.206 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.567 6.005 -1.661 1.00 0.00 C ATOM 0 H PHE A 5 -5.939 4.748 4.330 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.177 3.395 2.108 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.517 5.931 2.667 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.814 5.931 3.080 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.210 4.929 1.229 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.140 6.389 0.477 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.636 5.255 -1.138 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.569 6.715 -1.890 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.315 6.148 -2.701 1.00 0.00 H new ATOM 93 N LYS A 6 -2.761 3.514 4.267 1.00 0.00 N ATOM 94 CA LYS A 6 -1.442 2.995 4.600 1.00 0.00 C ATOM 95 C LYS A 6 -1.398 1.493 4.366 1.00 0.00 C ATOM 96 O LYS A 6 -0.445 0.973 3.785 1.00 0.00 O ATOM 97 CB LYS A 6 -1.093 3.313 6.055 1.00 0.00 C ATOM 98 CG LYS A 6 0.397 3.497 6.296 1.00 0.00 C ATOM 99 CD LYS A 6 0.912 4.775 5.653 1.00 0.00 C ATOM 100 CE LYS A 6 1.111 5.877 6.680 1.00 0.00 C ATOM 101 NZ LYS A 6 2.550 6.090 6.996 1.00 0.00 N ATOM 0 H LYS A 6 -3.237 3.977 5.041 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.706 3.475 3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.616 4.221 6.356 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.459 2.508 6.692 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.593 3.523 7.368 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.940 2.642 5.894 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.856 4.574 5.147 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.207 5.109 4.892 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.681 6.805 6.304 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.573 5.623 7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.642 6.850 7.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.955 5.212 7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.060 6.357 6.130 1.00 0.00 H new ATOM 115 N ARG A 7 -2.445 0.799 4.805 1.00 0.00 N ATOM 116 CA ARG A 7 -2.525 -0.642 4.618 1.00 0.00 C ATOM 117 C ARG A 7 -2.506 -0.969 3.132 1.00 0.00 C ATOM 118 O ARG A 7 -1.767 -1.846 2.686 1.00 0.00 O ATOM 119 CB ARG A 7 -3.793 -1.200 5.266 1.00 0.00 C ATOM 120 CG ARG A 7 -3.520 -2.234 6.346 1.00 0.00 C ATOM 121 CD ARG A 7 -4.633 -2.266 7.382 1.00 0.00 C ATOM 122 NE ARG A 7 -4.226 -2.957 8.603 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.044 -3.203 9.624 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.313 -2.817 9.575 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.592 -3.838 10.697 1.00 0.00 N ATOM 0 H ARG A 7 -3.243 1.210 5.289 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.664 -1.106 5.098 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.362 -0.377 5.698 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.418 -1.649 4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.417 -3.219 5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.572 -2.009 6.835 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.931 -1.246 7.625 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.507 -2.761 6.959 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.258 -3.269 8.678 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.666 -2.329 8.752 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.935 -3.008 10.360 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.618 -4.138 10.740 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.218 -4.027 11.480 1.00 0.00 H new ATOM 139 N LEU A 8 -3.310 -0.237 2.366 1.00 0.00 N ATOM 140 CA LEU A 8 -3.365 -0.433 0.926 1.00 0.00 C ATOM 141 C LEU A 8 -2.019 -0.076 0.317 1.00 0.00 C ATOM 142 O LEU A 8 -1.516 -0.776 -0.562 1.00 0.00 O ATOM 143 CB LEU A 8 -4.470 0.425 0.307 1.00 0.00 C ATOM 144 CG LEU A 8 -5.837 -0.253 0.205 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.952 0.768 0.367 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.970 -0.984 -1.123 1.00 0.00 C ATOM 0 H LEU A 8 -3.929 0.493 2.719 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.591 -1.479 0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.576 1.335 0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.157 0.728 -0.692 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.921 -0.983 1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.917 0.268 0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.867 1.248 1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.872 1.522 -0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.948 -1.461 -1.179 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.865 -0.272 -1.942 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.191 -1.743 -1.200 1.00 0.00 H new ATOM 158 N GLU A 9 -1.429 1.010 0.809 1.00 0.00 N ATOM 159 CA GLU A 9 -0.128 1.446 0.329 1.00 0.00 C ATOM 160 C GLU A 9 0.929 0.400 0.665 1.00 0.00 C ATOM 161 O GLU A 9 1.936 0.275 -0.032 1.00 0.00 O ATOM 162 CB GLU A 9 0.246 2.795 0.948 1.00 0.00 C ATOM 163 CG GLU A 9 0.176 3.954 -0.034 1.00 0.00 C ATOM 164 CD GLU A 9 1.545 4.403 -0.506 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.320 3.545 -0.980 1.00 0.00 O ATOM 166 OE2 GLU A 9 1.842 5.611 -0.402 1.00 0.00 O ATOM 0 H GLU A 9 -1.832 1.600 1.537 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.176 1.565 -0.753 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.421 2.999 1.786 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.256 2.732 1.352 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.423 3.659 -0.896 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.335 4.794 0.437 1.00 0.00 H new ATOM 173 N LYS A 10 0.687 -0.359 1.734 1.00 0.00 N ATOM 174 CA LYS A 10 1.616 -1.401 2.149 1.00 0.00 C ATOM 175 C LYS A 10 1.598 -2.551 1.149 1.00 0.00 C ATOM 176 O LYS A 10 2.639 -3.119 0.820 1.00 0.00 O ATOM 177 CB LYS A 10 1.257 -1.910 3.547 1.00 0.00 C ATOM 178 CG LYS A 10 2.065 -1.257 4.657 1.00 0.00 C ATOM 179 CD LYS A 10 1.590 -1.703 6.030 1.00 0.00 C ATOM 180 CE LYS A 10 0.712 -0.650 6.687 1.00 0.00 C ATOM 181 NZ LYS A 10 0.991 -0.523 8.144 1.00 0.00 N ATOM 0 H LYS A 10 -0.141 -0.270 2.323 1.00 0.00 H new ATOM 0 HA LYS A 10 2.620 -0.979 2.180 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.197 -1.733 3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.411 -2.988 3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.119 -1.508 4.537 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.984 -0.173 4.578 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.034 -2.636 5.938 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.452 -1.907 6.665 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.874 0.312 6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.337 -0.909 6.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.372 0.205 8.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.812 -1.434 8.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.985 -0.251 8.285 1.00 0.00 H new ATOM 195 N SER A 11 0.405 -2.882 0.662 1.00 0.00 N ATOM 196 CA SER A 11 0.249 -3.958 -0.309 1.00 0.00 C ATOM 197 C SER A 11 0.832 -3.551 -1.658 1.00 0.00 C ATOM 198 O SER A 11 1.421 -4.370 -2.363 1.00 0.00 O ATOM 199 CB SER A 11 -1.229 -4.322 -0.466 1.00 0.00 C ATOM 200 OG SER A 11 -1.402 -5.344 -1.432 1.00 0.00 O ATOM 0 H SER A 11 -0.466 -2.420 0.924 1.00 0.00 H new ATOM 0 HA SER A 11 0.791 -4.830 0.056 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.629 -4.652 0.493 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.795 -3.439 -0.761 1.00 0.00 H new ATOM 0 HG SER A 11 -2.355 -5.560 -1.513 1.00 0.00 H new