USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 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+ -147:sc= -0.438 (180deg=-1.48!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -34:sc= 0.869 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -6.889 6.688 7.105 1.00 0.00 N ATOM 36 CA LYS A 3 -5.500 6.254 7.000 1.00 0.00 C ATOM 37 C LYS A 3 -5.402 4.822 6.499 1.00 0.00 C ATOM 38 O LYS A 3 -4.344 4.200 6.598 1.00 0.00 O ATOM 39 CB LYS A 3 -4.794 6.387 8.350 1.00 0.00 C ATOM 40 CG LYS A 3 -3.286 6.535 8.235 1.00 0.00 C ATOM 41 CD LYS A 3 -2.567 5.820 9.367 1.00 0.00 C ATOM 42 CE LYS A 3 -2.378 6.731 10.569 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.063 6.510 11.233 1.00 0.00 N ATOM 0 HA LYS A 3 -5.006 6.901 6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.197 7.252 8.878 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.020 5.510 8.957 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.952 6.132 7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.022 7.592 8.245 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.137 4.939 9.663 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.596 5.469 9.019 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.454 7.771 10.252 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.180 6.557 11.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.973 7.150 12.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.000 5.524 11.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.296 6.701 10.557 1.00 0.00 H new ATOM 57 N VAL A 4 -6.483 4.311 5.906 1.00 0.00 N ATOM 58 CA VAL A 4 -6.451 2.968 5.340 1.00 0.00 C ATOM 59 C VAL A 4 -5.306 2.894 4.339 1.00 0.00 C ATOM 60 O VAL A 4 -4.802 1.821 4.010 1.00 0.00 O ATOM 61 CB VAL A 4 -7.774 2.603 4.641 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.789 1.131 4.259 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.959 2.943 5.532 1.00 0.00 C ATOM 0 H VAL A 4 -7.374 4.798 5.808 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.306 2.255 6.151 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.855 3.191 3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.732 0.893 3.766 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.962 0.923 3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.684 0.521 5.156 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.885 2.678 5.022 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.885 2.383 6.464 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.957 4.011 5.749 1.00 0.00 H new ATOM 73 N PHE A 5 -4.890 4.080 3.897 1.00 0.00 N ATOM 74 CA PHE A 5 -3.788 4.247 2.970 1.00 0.00 C ATOM 75 C PHE A 5 -2.631 3.332 3.329 1.00 0.00 C ATOM 76 O PHE A 5 -1.897 2.861 2.463 1.00 0.00 O ATOM 77 CB PHE A 5 -3.331 5.704 3.017 1.00 0.00 C ATOM 78 CG PHE A 5 -2.484 6.115 1.846 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.105 5.977 1.890 1.00 0.00 C ATOM 80 CD2 PHE A 5 -3.066 6.639 0.703 1.00 0.00 C ATOM 81 CE1 PHE A 5 -0.323 6.355 0.815 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.289 7.019 -0.375 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.916 6.876 -0.319 1.00 0.00 C ATOM 0 H PHE A 5 -5.320 4.960 4.181 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.122 3.986 1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.209 6.349 3.062 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.768 5.868 3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.637 5.570 2.774 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.139 6.752 0.654 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.750 6.243 0.861 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.755 7.427 -1.260 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.307 7.171 -1.161 1.00 0.00 H new ATOM 93 N LYS A 6 -2.488 3.085 4.619 1.00 0.00 N ATOM 94 CA LYS A 6 -1.431 2.220 5.124 1.00 0.00 C ATOM 95 C LYS A 6 -1.560 0.829 4.523 1.00 0.00 C ATOM 96 O LYS A 6 -0.582 0.259 4.040 1.00 0.00 O ATOM 97 CB LYS A 6 -1.486 2.142 6.651 1.00 0.00 C ATOM 98 CG LYS A 6 -0.348 1.339 7.261 1.00 0.00 C ATOM 99 CD LYS A 6 0.897 2.191 7.447 1.00 0.00 C ATOM 100 CE LYS A 6 1.867 2.020 6.289 1.00 0.00 C ATOM 101 NZ LYS A 6 2.173 0.587 6.028 1.00 0.00 N ATOM 0 H LYS A 6 -3.094 3.473 5.342 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.469 2.642 4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.466 3.153 7.059 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.435 1.696 6.950 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.661 0.935 8.224 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.116 0.489 6.619 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.612 3.240 7.533 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.390 1.918 8.380 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.443 2.470 5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.791 2.555 6.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.153 0.497 5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.058 0.042 6.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.522 0.219 5.305 1.00 0.00 H new ATOM 115 N ARG A 7 -2.776 0.293 4.537 1.00 0.00 N ATOM 116 CA ARG A 7 -3.022 -1.023 3.969 1.00 0.00 C ATOM 117 C ARG A 7 -2.714 -1.003 2.480 1.00 0.00 C ATOM 118 O ARG A 7 -2.083 -1.917 1.951 1.00 0.00 O ATOM 119 CB ARG A 7 -4.470 -1.453 4.200 1.00 0.00 C ATOM 120 CG ARG A 7 -4.733 -1.977 5.604 1.00 0.00 C ATOM 121 CD ARG A 7 -5.220 -3.417 5.582 1.00 0.00 C ATOM 122 NE ARG A 7 -4.637 -4.209 6.663 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.145 -5.360 7.096 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.244 -5.859 6.544 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.551 -6.016 8.084 1.00 0.00 N ATOM 0 H ARG A 7 -3.599 0.747 4.933 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.370 -1.743 4.464 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.127 -0.605 4.009 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.730 -2.227 3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.819 -1.910 6.195 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.476 -1.348 6.094 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.307 -3.433 5.666 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.967 -3.870 4.624 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.791 -3.859 7.112 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.704 -5.360 5.783 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.628 -6.742 6.881 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.705 -5.638 8.511 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.940 -6.898 8.417 1.00 0.00 H new ATOM 139 N LEU A 8 -3.144 0.064 1.815 1.00 0.00 N ATOM 140 CA LEU A 8 -2.891 0.220 0.393 1.00 0.00 C ATOM 141 C LEU A 8 -1.394 0.353 0.159 1.00 0.00 C ATOM 142 O LEU A 8 -0.845 -0.229 -0.776 1.00 0.00 O ATOM 143 CB LEU A 8 -3.628 1.445 -0.157 1.00 0.00 C ATOM 144 CG LEU A 8 -4.540 1.166 -1.355 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.994 1.097 -0.915 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.356 2.230 -2.427 1.00 0.00 C ATOM 0 H LEU A 8 -3.668 0.830 2.239 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.262 -0.660 -0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.227 1.880 0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.891 2.194 -0.447 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.263 0.201 -1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.627 0.898 -1.780 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.116 0.297 -0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.283 2.046 -0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.012 2.014 -3.270 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.604 3.208 -2.015 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.320 2.231 -2.765 1.00 0.00 H new ATOM 158 N GLU A 9 -0.734 1.110 1.033 1.00 0.00 N ATOM 159 CA GLU A 9 0.704 1.298 0.933 1.00 0.00 C ATOM 160 C GLU A 9 1.416 -0.042 1.086 1.00 0.00 C ATOM 161 O GLU A 9 2.504 -0.242 0.546 1.00 0.00 O ATOM 162 CB GLU A 9 1.193 2.282 1.999 1.00 0.00 C ATOM 163 CG GLU A 9 2.108 3.366 1.451 1.00 0.00 C ATOM 164 CD GLU A 9 3.541 2.896 1.297 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.144 2.485 2.310 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.060 2.938 0.161 1.00 0.00 O ATOM 0 H GLU A 9 -1.173 1.599 1.813 1.00 0.00 H new ATOM 0 HA GLU A 9 0.934 1.712 -0.049 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.330 2.751 2.472 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.722 1.730 2.776 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.732 3.698 0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.082 4.229 2.116 1.00 0.00 H new ATOM 173 N LYS A 10 0.787 -0.963 1.816 1.00 0.00 N ATOM 174 CA LYS A 10 1.359 -2.286 2.022 1.00 0.00 C ATOM 175 C LYS A 10 1.348 -3.071 0.716 1.00 0.00 C ATOM 176 O LYS A 10 2.351 -3.673 0.332 1.00 0.00 O ATOM 177 CB LYS A 10 0.578 -3.044 3.098 1.00 0.00 C ATOM 178 CG LYS A 10 1.459 -3.878 4.014 1.00 0.00 C ATOM 179 CD LYS A 10 0.629 -4.716 4.973 1.00 0.00 C ATOM 180 CE LYS A 10 1.505 -5.623 5.821 1.00 0.00 C ATOM 181 NZ LYS A 10 0.964 -5.789 7.199 1.00 0.00 N ATOM 0 H LYS A 10 -0.114 -0.815 2.271 1.00 0.00 H new ATOM 0 HA LYS A 10 2.390 -2.171 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.017 -2.329 3.699 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.150 -3.696 2.615 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.094 -4.531 3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.120 -3.222 4.581 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.047 -4.060 5.621 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.082 -5.319 4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.586 -6.599 5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.512 -5.209 5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.590 -6.414 7.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.910 -4.861 7.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.013 -6.208 7.151 1.00 0.00 H new ATOM 195 N SER A 11 0.207 -3.051 0.034 1.00 0.00 N ATOM 196 CA SER A 11 0.063 -3.751 -1.236 1.00 0.00 C ATOM 197 C SER A 11 0.875 -3.061 -2.328 1.00 0.00 C ATOM 198 O SER A 11 1.373 -3.709 -3.249 1.00 0.00 O ATOM 199 CB SER A 11 -1.410 -3.818 -1.643 1.00 0.00 C ATOM 200 OG SER A 11 -1.881 -2.549 -2.062 1.00 0.00 O ATOM 0 H SER A 11 -0.631 -2.557 0.340 1.00 0.00 H new ATOM 0 HA SER A 11 0.442 -4.765 -1.110 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.535 -4.540 -2.450 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.007 -4.172 -0.803 1.00 0.00 H new ATOM 0 HG SER A 11 -1.443 -1.848 -1.536 1.00 0.00 H new