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 -7.325 6.437 7.328 1.00 0.00 N ATOM 36 CA LYS A 3 -5.910 6.165 7.097 1.00 0.00 C ATOM 37 C LYS A 3 -5.693 4.737 6.622 1.00 0.00 C ATOM 38 O LYS A 3 -4.569 4.237 6.648 1.00 0.00 O ATOM 39 CB LYS A 3 -5.100 6.430 8.367 1.00 0.00 C ATOM 40 CG LYS A 3 -3.836 7.238 8.125 1.00 0.00 C ATOM 41 CD LYS A 3 -2.729 6.845 9.090 1.00 0.00 C ATOM 42 CE LYS A 3 -1.368 6.841 8.410 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.367 7.642 9.167 1.00 0.00 N ATOM 0 HA LYS A 3 -5.565 6.838 6.312 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.728 6.959 9.084 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.830 5.477 8.821 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.497 7.087 7.100 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.055 8.300 8.235 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.714 7.539 9.930 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.935 5.855 9.498 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.014 5.815 8.313 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.465 7.241 7.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.547 7.614 8.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.693 8.627 9.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.255 7.245 10.122 1.00 0.00 H new ATOM 57 N VAL A 4 -6.755 4.095 6.132 1.00 0.00 N ATOM 58 CA VAL A 4 -6.623 2.745 5.596 1.00 0.00 C ATOM 59 C VAL A 4 -5.557 2.760 4.511 1.00 0.00 C ATOM 60 O VAL A 4 -4.971 1.735 4.164 1.00 0.00 O ATOM 61 CB VAL A 4 -7.949 2.221 5.013 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.841 0.741 4.684 1.00 0.00 C ATOM 63 CG2 VAL A 4 -9.094 2.478 5.981 1.00 0.00 C ATOM 0 H VAL A 4 -7.698 4.482 6.096 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.342 2.076 6.410 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.157 2.759 4.088 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.788 0.390 4.273 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.049 0.588 3.951 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.609 0.183 5.591 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.023 2.102 5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.895 1.968 6.923 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.185 3.549 6.161 1.00 0.00 H new ATOM 73 N PHE A 5 -5.299 3.968 4.013 1.00 0.00 N ATOM 74 CA PHE A 5 -4.293 4.218 2.999 1.00 0.00 C ATOM 75 C PHE A 5 -3.023 3.436 3.291 1.00 0.00 C ATOM 76 O PHE A 5 -2.308 3.019 2.383 1.00 0.00 O ATOM 77 CB PHE A 5 -3.988 5.715 2.973 1.00 0.00 C ATOM 78 CG PHE A 5 -3.267 6.166 1.735 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.696 5.761 0.481 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.160 6.995 1.825 1.00 0.00 C ATOM 81 CE1 PHE A 5 -3.035 6.175 -0.660 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.495 7.412 0.688 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.933 7.001 -0.557 1.00 0.00 C ATOM 0 H PHE A 5 -5.794 4.809 4.311 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.672 3.893 2.030 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.923 6.268 3.059 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.386 5.969 3.845 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.557 5.114 0.394 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.813 7.319 2.795 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.380 5.853 -1.631 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.634 8.058 0.772 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.415 7.325 -1.447 1.00 0.00 H new ATOM 93 N LYS A 6 -2.764 3.240 4.573 1.00 0.00 N ATOM 94 CA LYS A 6 -1.590 2.501 5.016 1.00 0.00 C ATOM 95 C LYS A 6 -1.613 1.091 4.443 1.00 0.00 C ATOM 96 O LYS A 6 -0.614 0.614 3.905 1.00 0.00 O ATOM 97 CB LYS A 6 -1.532 2.453 6.545 1.00 0.00 C ATOM 98 CG LYS A 6 -0.252 3.034 7.123 1.00 0.00 C ATOM 99 CD LYS A 6 -0.266 3.012 8.643 1.00 0.00 C ATOM 100 CE LYS A 6 1.121 2.761 9.211 1.00 0.00 C ATOM 101 NZ LYS A 6 1.080 1.881 10.411 1.00 0.00 N ATOM 0 H LYS A 6 -3.354 3.584 5.331 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.699 3.013 4.654 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.384 2.999 6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.632 1.418 6.872 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.604 2.466 6.758 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.127 4.059 6.774 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.647 3.962 9.018 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.948 2.236 8.990 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.749 2.303 8.447 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.583 3.713 9.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.046 1.735 10.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.502 2.329 11.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.663 0.963 10.155 1.00 0.00 H new ATOM 115 N ARG A 7 -2.765 0.434 4.542 1.00 0.00 N ATOM 116 CA ARG A 7 -2.909 -0.912 4.008 1.00 0.00 C ATOM 117 C ARG A 7 -2.686 -0.892 2.504 1.00 0.00 C ATOM 118 O ARG A 7 -1.996 -1.751 1.954 1.00 0.00 O ATOM 119 CB ARG A 7 -4.293 -1.476 4.327 1.00 0.00 C ATOM 120 CG ARG A 7 -4.340 -2.281 5.616 1.00 0.00 C ATOM 121 CD ARG A 7 -4.498 -1.380 6.829 1.00 0.00 C ATOM 122 NE ARG A 7 -3.955 -1.991 8.040 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.661 -1.310 9.146 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.860 0.001 9.199 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.169 -1.942 10.202 1.00 0.00 N ATOM 0 H ARG A 7 -3.604 0.810 4.983 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.163 -1.555 4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.004 -0.653 4.396 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.617 -2.109 3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.169 -2.987 5.575 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.426 -2.868 5.714 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.994 -0.432 6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.554 -1.155 6.979 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.792 -2.998 8.038 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.240 0.492 8.390 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.633 0.517 10.049 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.016 -2.950 10.167 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.944 -1.421 11.049 1.00 0.00 H new ATOM 139 N LEU A 8 -3.255 0.114 1.847 1.00 0.00 N ATOM 140 CA LEU A 8 -3.095 0.265 0.411 1.00 0.00 C ATOM 141 C LEU A 8 -1.634 0.540 0.093 1.00 0.00 C ATOM 142 O LEU A 8 -1.077 -0.014 -0.855 1.00 0.00 O ATOM 143 CB LEU A 8 -3.977 1.401 -0.114 1.00 0.00 C ATOM 144 CG LEU A 8 -5.062 0.973 -1.105 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.345 1.754 -0.866 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.578 1.162 -2.535 1.00 0.00 C ATOM 0 H LEU A 8 -3.829 0.833 2.288 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.404 -0.657 -0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.454 1.892 0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.340 2.143 -0.595 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.274 -0.085 -0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.104 1.435 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.700 1.568 0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.152 2.819 -0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.361 0.853 -3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.339 2.212 -2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.687 0.556 -2.701 1.00 0.00 H new ATOM 158 N GLU A 9 -1.011 1.387 0.909 1.00 0.00 N ATOM 159 CA GLU A 9 0.393 1.717 0.729 1.00 0.00 C ATOM 160 C GLU A 9 1.248 0.464 0.880 1.00 0.00 C ATOM 161 O GLU A 9 2.323 0.359 0.289 1.00 0.00 O ATOM 162 CB GLU A 9 0.827 2.780 1.740 1.00 0.00 C ATOM 163 CG GLU A 9 0.905 4.180 1.153 1.00 0.00 C ATOM 164 CD GLU A 9 2.321 4.580 0.787 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.076 3.711 0.301 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.675 5.761 0.987 1.00 0.00 O ATOM 0 H GLU A 9 -1.458 1.854 1.698 1.00 0.00 H new ATOM 0 HA GLU A 9 0.531 2.119 -0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.126 2.783 2.575 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.803 2.509 2.144 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.275 4.233 0.265 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.504 4.894 1.872 1.00 0.00 H new ATOM 173 N LYS A 10 0.758 -0.492 1.670 1.00 0.00 N ATOM 174 CA LYS A 10 1.477 -1.740 1.883 1.00 0.00 C ATOM 175 C LYS A 10 1.497 -2.561 0.600 1.00 0.00 C ATOM 176 O LYS A 10 2.518 -3.149 0.241 1.00 0.00 O ATOM 177 CB LYS A 10 0.827 -2.545 3.010 1.00 0.00 C ATOM 178 CG LYS A 10 1.677 -3.709 3.495 1.00 0.00 C ATOM 179 CD LYS A 10 0.875 -4.658 4.371 1.00 0.00 C ATOM 180 CE LYS A 10 0.404 -5.874 3.589 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.969 -6.292 3.986 1.00 0.00 N ATOM 0 H LYS A 10 -0.129 -0.423 2.169 1.00 0.00 H new ATOM 0 HA LYS A 10 2.502 -1.505 2.168 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.623 -1.880 3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.134 -2.927 2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.075 -4.252 2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.531 -3.329 4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.486 -4.981 5.214 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.013 -4.133 4.784 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.421 -5.649 2.523 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.096 -6.700 3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.253 -7.124 3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.980 -6.532 4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.634 -5.513 3.808 1.00 0.00 H new ATOM 195 N SER A 11 0.361 -2.590 -0.091 1.00 0.00 N ATOM 196 CA SER A 11 0.245 -3.330 -1.341 1.00 0.00 C ATOM 197 C SER A 11 1.050 -2.654 -2.445 1.00 0.00 C ATOM 198 O SER A 11 1.674 -3.321 -3.270 1.00 0.00 O ATOM 199 CB SER A 11 -1.222 -3.444 -1.757 1.00 0.00 C ATOM 200 OG SER A 11 -1.802 -4.638 -1.262 1.00 0.00 O ATOM 0 H SER A 11 -0.492 -2.109 0.195 1.00 0.00 H new ATOM 0 HA SER A 11 0.647 -4.331 -1.183 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.777 -2.584 -1.382 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.297 -3.423 -2.844 1.00 0.00 H new ATOM 0 HG SER A 11 -2.740 -4.686 -1.540 1.00 0.00 H new