USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -154:sc= 0.656 (180deg=-0.572) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0885) USER MOD Single : A 13 SER OG : rot -21:sc= -0.967 USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0976) USER MOD ----------------------------------------------------------------- ATOM 53 N LYS A 4 -3.352 7.354 -1.389 1.00 0.00 N ATOM 54 CA LYS A 4 -1.992 7.019 -1.750 1.00 0.00 C ATOM 55 C LYS A 4 -1.265 6.397 -0.570 1.00 0.00 C ATOM 56 O LYS A 4 -0.338 5.612 -0.748 1.00 0.00 O ATOM 57 CB LYS A 4 -1.255 8.263 -2.245 1.00 0.00 C ATOM 58 CG LYS A 4 -1.328 9.435 -1.281 1.00 0.00 C ATOM 59 CD LYS A 4 -2.108 10.598 -1.878 1.00 0.00 C ATOM 60 CE LYS A 4 -2.130 11.796 -0.943 1.00 0.00 C ATOM 61 NZ LYS A 4 -2.298 13.075 -1.687 1.00 0.00 N ATOM 0 HA LYS A 4 -2.016 6.288 -2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.209 8.011 -2.419 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.674 8.566 -3.205 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.802 9.116 -0.353 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.320 9.763 -1.028 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.661 10.886 -2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.130 10.282 -2.089 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.943 11.683 -0.226 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.203 11.827 -0.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.308 13.869 -1.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.508 13.195 -2.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.195 13.055 -2.213 1.00 0.00 H new ATOM 75 N LYS A 5 -1.707 6.725 0.639 1.00 0.00 N ATOM 76 CA LYS A 5 -1.104 6.164 1.833 1.00 0.00 C ATOM 77 C LYS A 5 -1.534 4.715 1.964 1.00 0.00 C ATOM 78 O LYS A 5 -0.726 3.838 2.285 1.00 0.00 O ATOM 79 CB LYS A 5 -1.476 6.975 3.083 1.00 0.00 C ATOM 80 CG LYS A 5 -2.872 6.708 3.628 1.00 0.00 C ATOM 81 CD LYS A 5 -3.604 8.002 3.939 1.00 0.00 C ATOM 82 CE LYS A 5 -3.219 8.553 5.302 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.893 10.004 5.243 1.00 0.00 N ATOM 0 H LYS A 5 -2.476 7.372 0.813 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.019 6.210 1.744 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.749 6.762 3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.390 8.036 2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.443 6.131 2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.802 6.102 4.531 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.378 8.741 3.171 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.680 7.828 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.039 8.393 6.003 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.360 8.003 5.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.636 10.341 6.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.094 10.154 4.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.721 10.532 4.901 1.00 0.00 H new ATOM 97 N PHE A 6 -2.805 4.446 1.679 1.00 0.00 N ATOM 98 CA PHE A 6 -3.268 3.078 1.748 1.00 0.00 C ATOM 99 C PHE A 6 -2.719 2.291 0.565 1.00 0.00 C ATOM 100 O PHE A 6 -2.618 1.061 0.610 1.00 0.00 O ATOM 101 CB PHE A 6 -4.799 2.969 1.884 1.00 0.00 C ATOM 102 CG PHE A 6 -5.640 3.408 0.711 1.00 0.00 C ATOM 103 CD1 PHE A 6 -5.356 3.019 -0.591 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.755 4.199 0.937 1.00 0.00 C ATOM 105 CE1 PHE A 6 -6.168 3.421 -1.636 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.566 4.601 -0.103 1.00 0.00 C ATOM 107 CZ PHE A 6 -7.271 4.213 -1.391 1.00 0.00 C ATOM 0 H PHE A 6 -3.506 5.135 1.408 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.879 2.632 2.663 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.043 1.929 2.101 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.101 3.555 2.752 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.495 2.398 -0.789 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.993 4.506 1.945 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.938 3.114 -2.646 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.430 5.219 0.092 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.902 4.528 -2.209 1.00 0.00 H new ATOM 117 N LYS A 7 -2.303 3.015 -0.475 1.00 0.00 N ATOM 118 CA LYS A 7 -1.703 2.390 -1.640 1.00 0.00 C ATOM 119 C LYS A 7 -0.307 1.909 -1.274 1.00 0.00 C ATOM 120 O LYS A 7 0.174 0.896 -1.785 1.00 0.00 O ATOM 121 CB LYS A 7 -1.639 3.369 -2.814 1.00 0.00 C ATOM 122 CG LYS A 7 -2.348 2.869 -4.063 1.00 0.00 C ATOM 123 CD LYS A 7 -3.816 2.588 -3.794 1.00 0.00 C ATOM 124 CE LYS A 7 -4.105 1.095 -3.754 1.00 0.00 C ATOM 125 NZ LYS A 7 -5.426 0.805 -3.133 1.00 0.00 N ATOM 0 H LYS A 7 -2.373 4.031 -0.528 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.316 1.544 -1.949 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.082 4.317 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.594 3.568 -3.054 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.258 3.612 -4.856 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.862 1.961 -4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.105 3.040 -2.845 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.424 3.056 -4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.083 0.693 -4.767 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.320 0.588 -3.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.415 -0.151 -2.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.617 1.500 -2.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.170 0.863 -3.857 1.00 0.00 H new ATOM 139 N LYS A 8 0.319 2.630 -0.348 1.00 0.00 N ATOM 140 CA LYS A 8 1.644 2.272 0.136 1.00 0.00 C ATOM 141 C LYS A 8 1.578 0.887 0.726 1.00 0.00 C ATOM 142 O LYS A 8 2.358 -0.016 0.392 1.00 0.00 O ATOM 143 CB LYS A 8 2.106 3.264 1.205 1.00 0.00 C ATOM 144 CG LYS A 8 2.948 4.401 0.664 1.00 0.00 C ATOM 145 CD LYS A 8 2.261 5.091 -0.499 1.00 0.00 C ATOM 146 CE LYS A 8 3.247 5.465 -1.596 1.00 0.00 C ATOM 147 NZ LYS A 8 2.603 6.272 -2.669 1.00 0.00 N ATOM 0 H LYS A 8 -0.073 3.468 0.082 1.00 0.00 H new ATOM 0 HA LYS A 8 2.355 2.299 -0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.230 3.679 1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.680 2.728 1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.139 5.124 1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.916 4.018 0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.493 4.435 -0.909 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.756 5.989 -0.142 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.074 6.029 -1.164 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.671 4.558 -2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.308 6.507 -3.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.830 5.725 -3.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.221 7.149 -2.262 1.00 0.00 H new ATOM 161 N LYS A 9 0.596 0.727 1.588 1.00 0.00 N ATOM 162 CA LYS A 9 0.360 -0.552 2.225 1.00 0.00 C ATOM 163 C LYS A 9 0.000 -1.589 1.175 1.00 0.00 C ATOM 164 O LYS A 9 0.200 -2.788 1.373 1.00 0.00 O ATOM 165 CB LYS A 9 -0.739 -0.444 3.283 1.00 0.00 C ATOM 166 CG LYS A 9 -0.553 0.731 4.231 1.00 0.00 C ATOM 167 CD LYS A 9 -1.880 1.384 4.577 1.00 0.00 C ATOM 168 CE LYS A 9 -2.442 0.843 5.882 1.00 0.00 C ATOM 169 NZ LYS A 9 -3.590 -0.077 5.651 1.00 0.00 N ATOM 0 H LYS A 9 -0.051 1.466 1.864 1.00 0.00 H new ATOM 0 HA LYS A 9 1.273 -0.864 2.731 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.704 -0.350 2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.767 -1.367 3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.066 0.389 5.144 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.108 1.468 3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.746 2.463 4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.594 1.210 3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.657 0.316 6.425 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.763 1.673 6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.945 -0.425 6.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.349 0.433 5.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.278 -0.882 5.072 1.00 0.00 H new ATOM 183 N LEU A 10 -0.489 -1.115 0.035 1.00 0.00 N ATOM 184 CA LEU A 10 -0.826 -2.004 -1.060 1.00 0.00 C ATOM 185 C LEU A 10 0.437 -2.357 -1.828 1.00 0.00 C ATOM 186 O LEU A 10 0.444 -3.276 -2.646 1.00 0.00 O ATOM 187 CB LEU A 10 -1.855 -1.359 -1.987 1.00 0.00 C ATOM 188 CG LEU A 10 -2.355 -2.257 -3.119 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.843 -2.041 -3.356 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.566 -1.996 -4.394 1.00 0.00 C ATOM 0 H LEU A 10 -0.659 -0.126 -0.151 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.268 -2.914 -0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.710 -1.041 -1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.418 -0.460 -2.422 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.203 -3.296 -2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.180 -2.689 -4.165 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.395 -2.279 -2.447 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.021 -1.000 -3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.935 -2.644 -5.189 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.686 -0.954 -4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.511 -2.203 -4.218 1.00 0.00 H new ATOM 202 N LEU A 11 1.521 -1.644 -1.527 1.00 0.00 N ATOM 203 CA LEU A 11 2.796 -1.918 -2.161 1.00 0.00 C ATOM 204 C LEU A 11 3.351 -3.187 -1.559 1.00 0.00 C ATOM 205 O LEU A 11 3.748 -4.112 -2.264 1.00 0.00 O ATOM 206 CB LEU A 11 3.773 -0.765 -1.951 1.00 0.00 C ATOM 207 CG LEU A 11 3.218 0.614 -2.297 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.233 1.695 -1.953 1.00 0.00 C ATOM 209 CD2 LEU A 11 2.844 0.687 -3.769 1.00 0.00 C ATOM 0 H LEU A 11 1.536 -0.879 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 11 2.654 -2.033 -3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.091 -0.762 -0.909 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.662 -0.946 -2.555 1.00 0.00 H new ATOM 0 HG LEU A 11 2.318 0.781 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.823 2.673 -2.205 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.455 1.659 -0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.149 1.528 -2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.450 1.678 -3.996 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.728 0.499 -4.379 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.085 -0.064 -3.989 1.00 0.00 H new ATOM 221 N LYS A 12 3.327 -3.235 -0.234 1.00 0.00 N ATOM 222 CA LYS A 12 3.782 -4.412 0.480 1.00 0.00 C ATOM 223 C LYS A 12 2.890 -5.587 0.101 1.00 0.00 C ATOM 224 O LYS A 12 3.341 -6.732 0.022 1.00 0.00 O ATOM 225 CB LYS A 12 3.779 -4.146 2.000 1.00 0.00 C ATOM 226 CG LYS A 12 3.013 -5.163 2.840 1.00 0.00 C ATOM 227 CD LYS A 12 1.552 -4.770 3.009 1.00 0.00 C ATOM 228 CE LYS A 12 0.786 -5.804 3.822 1.00 0.00 C ATOM 229 NZ LYS A 12 -0.644 -5.892 3.415 1.00 0.00 N ATOM 0 H LYS A 12 2.999 -2.475 0.362 1.00 0.00 H new ATOM 0 HA LYS A 12 4.808 -4.654 0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.811 -4.116 2.349 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.353 -3.158 2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.073 -6.144 2.368 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.481 -5.252 3.820 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.490 -3.800 3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.088 -4.660 2.029 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.257 -6.780 3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.846 -5.549 4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.161 -6.492 4.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.062 -4.940 3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.709 -6.306 2.463 1.00 0.00 H new ATOM 243 N SER A 13 1.622 -5.283 -0.171 1.00 0.00 N ATOM 244 CA SER A 13 0.674 -6.300 -0.580 1.00 0.00 C ATOM 245 C SER A 13 0.893 -6.655 -2.042 1.00 0.00 C ATOM 246 O SER A 13 0.564 -7.749 -2.478 1.00 0.00 O ATOM 247 CB SER A 13 -0.759 -5.807 -0.372 1.00 0.00 C ATOM 248 OG SER A 13 -1.176 -4.982 -1.448 1.00 0.00 O ATOM 0 H SER A 13 1.235 -4.341 -0.114 1.00 0.00 H new ATOM 0 HA SER A 13 0.830 -7.189 0.031 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.431 -6.660 -0.282 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.823 -5.251 0.563 1.00 0.00 H new ATOM 0 HG SER A 13 -0.389 -4.634 -1.917 1.00 0.00 H new ATOM 254 N LEU A 14 1.461 -5.726 -2.797 1.00 0.00 N ATOM 255 CA LEU A 14 1.726 -5.971 -4.203 1.00 0.00 C ATOM 256 C LEU A 14 2.825 -7.015 -4.346 1.00 0.00 C ATOM 257 O LEU A 14 2.871 -7.755 -5.329 1.00 0.00 O ATOM 258 CB LEU A 14 2.096 -4.656 -4.913 1.00 0.00 C ATOM 259 CG LEU A 14 3.424 -4.643 -5.687 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.273 -3.884 -6.996 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.530 -4.026 -4.845 1.00 0.00 C ATOM 0 H LEU A 14 1.744 -4.805 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 14 0.827 -6.360 -4.680 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.294 -4.406 -5.608 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.129 -3.863 -4.166 1.00 0.00 H new ATOM 0 HG LEU A 14 3.695 -5.674 -5.913 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.224 -3.886 -7.529 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.512 -4.365 -7.610 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.976 -2.856 -6.788 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.461 -4.026 -5.411 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.262 -3.001 -4.587 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.660 -4.608 -3.932 1.00 0.00 H new ATOM 273 N LYS A 15 3.708 -7.072 -3.355 1.00 0.00 N ATOM 274 CA LYS A 15 4.803 -8.026 -3.373 1.00 0.00 C ATOM 275 C LYS A 15 4.332 -9.422 -2.971 1.00 0.00 C ATOM 276 O LYS A 15 4.321 -10.345 -3.787 1.00 0.00 O ATOM 277 CB LYS A 15 5.915 -7.571 -2.429 1.00 0.00 C ATOM 278 CG LYS A 15 7.108 -8.518 -2.391 1.00 0.00 C ATOM 279 CD LYS A 15 6.942 -9.576 -1.309 1.00 0.00 C ATOM 280 CE LYS A 15 8.287 -10.045 -0.770 1.00 0.00 C ATOM 281 NZ LYS A 15 9.204 -10.484 -1.859 1.00 0.00 N ATOM 0 H LYS A 15 3.684 -6.469 -2.533 1.00 0.00 H new ATOM 0 HA LYS A 15 5.185 -8.072 -4.393 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.257 -6.582 -2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.508 -7.472 -1.423 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.222 -9.002 -3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.020 -7.950 -2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.344 -9.171 -0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.395 -10.428 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.754 -9.236 -0.207 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.131 -10.869 -0.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.020 -10.980 -1.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.697 -11.125 -2.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.536 -9.653 -2.389 1.00 0.00 H new