USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 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+ -178:sc= 0 (180deg=-0.00435) USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0457) USER MOD Single : A 10 LYS NZ :NH3+ -165:sc= -0.011 (180deg=-0.169) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.137 6.364 7.455 1.00 0.00 N ATOM 36 CA LYS A 3 -5.768 5.897 7.652 1.00 0.00 C ATOM 37 C LYS A 3 -5.554 4.529 7.025 1.00 0.00 C ATOM 38 O LYS A 3 -4.517 3.901 7.240 1.00 0.00 O ATOM 39 CB LYS A 3 -5.427 5.854 9.143 1.00 0.00 C ATOM 40 CG LYS A 3 -4.009 6.302 9.455 1.00 0.00 C ATOM 41 CD LYS A 3 -3.539 5.768 10.798 1.00 0.00 C ATOM 42 CE LYS A 3 -4.422 6.260 11.934 1.00 0.00 C ATOM 43 NZ LYS A 3 -4.202 7.705 12.222 1.00 0.00 N ATOM 0 HA LYS A 3 -5.102 6.603 7.156 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.127 6.488 9.686 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.567 4.837 9.510 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.336 5.957 8.670 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.963 7.391 9.459 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.543 4.678 10.779 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.510 6.080 10.975 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.469 6.096 11.678 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.218 5.676 12.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.797 7.994 13.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.202 7.863 12.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.453 8.268 11.384 1.00 0.00 H new ATOM 57 N VAL A 4 -6.504 4.084 6.200 1.00 0.00 N ATOM 58 CA VAL A 4 -6.348 2.811 5.507 1.00 0.00 C ATOM 59 C VAL A 4 -5.061 2.857 4.692 1.00 0.00 C ATOM 60 O VAL A 4 -4.508 1.830 4.298 1.00 0.00 O ATOM 61 CB VAL A 4 -7.542 2.509 4.579 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.703 3.608 3.539 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.375 1.150 3.912 1.00 0.00 C ATOM 0 H VAL A 4 -7.373 4.578 6.000 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.307 2.015 6.251 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.448 2.479 5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.551 3.377 2.894 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.877 4.560 4.040 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.797 3.675 2.937 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.228 0.957 3.262 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.459 1.145 3.321 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.318 0.374 4.676 1.00 0.00 H new ATOM 73 N PHE A 5 -4.589 4.085 4.481 1.00 0.00 N ATOM 74 CA PHE A 5 -3.361 4.361 3.759 1.00 0.00 C ATOM 75 C PHE A 5 -2.267 3.374 4.130 1.00 0.00 C ATOM 76 O PHE A 5 -1.415 3.035 3.313 1.00 0.00 O ATOM 77 CB PHE A 5 -2.910 5.782 4.091 1.00 0.00 C ATOM 78 CG PHE A 5 -1.872 6.326 3.152 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.003 6.162 1.783 1.00 0.00 C ATOM 80 CD2 PHE A 5 -0.765 7.003 3.640 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.049 6.662 0.916 1.00 0.00 C ATOM 82 CE2 PHE A 5 0.192 7.505 2.778 1.00 0.00 C ATOM 83 CZ PHE A 5 0.050 7.335 1.415 1.00 0.00 C ATOM 0 H PHE A 5 -5.061 4.925 4.815 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.549 4.260 2.690 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.778 6.441 4.078 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.512 5.799 5.106 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.860 5.637 1.388 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.649 7.140 4.705 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.163 6.527 -0.149 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.050 8.030 3.170 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.796 7.727 0.740 1.00 0.00 H new ATOM 93 N LYS A 6 -2.309 2.919 5.368 1.00 0.00 N ATOM 94 CA LYS A 6 -1.331 1.962 5.864 1.00 0.00 C ATOM 95 C LYS A 6 -1.424 0.667 5.073 1.00 0.00 C ATOM 96 O LYS A 6 -0.426 0.180 4.542 1.00 0.00 O ATOM 97 CB LYS A 6 -1.546 1.695 7.356 1.00 0.00 C ATOM 98 CG LYS A 6 -0.384 2.142 8.227 1.00 0.00 C ATOM 99 CD LYS A 6 -0.161 1.190 9.392 1.00 0.00 C ATOM 100 CE LYS A 6 0.942 1.686 10.313 1.00 0.00 C ATOM 101 NZ LYS A 6 2.273 1.666 9.646 1.00 0.00 N ATOM 0 H LYS A 6 -3.012 3.196 6.053 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.334 2.383 5.734 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.451 2.207 7.682 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.712 0.628 7.506 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.522 2.200 7.624 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.578 3.145 8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.087 1.081 9.957 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.098 0.202 9.012 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.714 2.701 10.638 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.975 1.064 11.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.012 1.897 10.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.450 0.719 9.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.287 2.368 8.878 1.00 0.00 H new ATOM 115 N ARG A 7 -2.633 0.123 4.975 1.00 0.00 N ATOM 116 CA ARG A 7 -2.843 -1.101 4.219 1.00 0.00 C ATOM 117 C ARG A 7 -2.521 -0.849 2.755 1.00 0.00 C ATOM 118 O ARG A 7 -1.968 -1.709 2.068 1.00 0.00 O ATOM 119 CB ARG A 7 -4.283 -1.591 4.366 1.00 0.00 C ATOM 120 CG ARG A 7 -4.456 -2.664 5.429 1.00 0.00 C ATOM 121 CD ARG A 7 -4.046 -2.158 6.803 1.00 0.00 C ATOM 122 NE ARG A 7 -4.956 -2.618 7.850 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.142 -2.066 8.096 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.566 -1.036 7.374 1.00 0.00 N ATOM 125 NH2 ARG A 7 -6.907 -2.545 9.068 1.00 0.00 N ATOM 0 H ARG A 7 -3.473 0.508 5.406 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.183 -1.875 4.610 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.923 -0.743 4.610 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.624 -1.983 3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.497 -2.988 5.455 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.857 -3.536 5.168 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.035 -2.497 7.027 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.023 -1.068 6.796 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.665 -3.408 8.426 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.982 -0.663 6.626 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.476 -0.618 7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.586 -3.336 9.627 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.816 -2.122 9.257 1.00 0.00 H new ATOM 139 N LEU A 8 -2.852 0.352 2.292 1.00 0.00 N ATOM 140 CA LEU A 8 -2.578 0.739 0.918 1.00 0.00 C ATOM 141 C LEU A 8 -1.075 0.826 0.708 1.00 0.00 C ATOM 142 O LEU A 8 -0.548 0.351 -0.298 1.00 0.00 O ATOM 143 CB LEU A 8 -3.239 2.081 0.595 1.00 0.00 C ATOM 144 CG LEU A 8 -4.538 1.986 -0.208 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.650 1.394 0.644 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.938 3.356 -0.734 1.00 0.00 C ATOM 0 H LEU A 8 -3.310 1.072 2.850 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.993 -0.013 0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.445 2.602 1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.530 2.694 0.039 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.371 1.326 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.566 1.334 0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.364 0.395 0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.818 2.028 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.864 3.271 -1.303 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.088 4.038 0.103 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.149 3.742 -1.380 1.00 0.00 H new ATOM 158 N GLU A 9 -0.383 1.421 1.678 1.00 0.00 N ATOM 159 CA GLU A 9 1.064 1.547 1.604 1.00 0.00 C ATOM 160 C GLU A 9 1.710 0.167 1.572 1.00 0.00 C ATOM 161 O GLU A 9 2.795 -0.008 1.018 1.00 0.00 O ATOM 162 CB GLU A 9 1.595 2.349 2.793 1.00 0.00 C ATOM 163 CG GLU A 9 2.805 3.206 2.457 1.00 0.00 C ATOM 164 CD GLU A 9 3.605 3.593 3.685 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.130 4.454 4.456 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.706 3.036 3.876 1.00 0.00 O ATOM 0 H GLU A 9 -0.802 1.820 2.518 1.00 0.00 H new ATOM 0 HA GLU A 9 1.318 2.078 0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.800 2.991 3.172 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.859 1.661 3.596 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.449 2.663 1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.475 4.109 1.944 1.00 0.00 H new ATOM 173 N LYS A 10 1.029 -0.816 2.160 1.00 0.00 N ATOM 174 CA LYS A 10 1.536 -2.181 2.184 1.00 0.00 C ATOM 175 C LYS A 10 1.482 -2.789 0.787 1.00 0.00 C ATOM 176 O LYS A 10 2.424 -3.448 0.347 1.00 0.00 O ATOM 177 CB LYS A 10 0.725 -3.036 3.161 1.00 0.00 C ATOM 178 CG LYS A 10 1.349 -3.136 4.544 1.00 0.00 C ATOM 179 CD LYS A 10 1.647 -4.579 4.922 1.00 0.00 C ATOM 180 CE LYS A 10 0.391 -5.308 5.370 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.073 -4.845 6.707 1.00 0.00 N ATOM 0 H LYS A 10 0.129 -0.690 2.623 1.00 0.00 H new ATOM 0 HA LYS A 10 2.573 -2.158 2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.277 -2.617 3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.614 -4.039 2.748 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.271 -2.555 4.571 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.675 -2.698 5.280 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.085 -5.097 4.069 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.387 -4.601 5.722 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.400 -5.152 4.637 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.586 -6.380 5.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.763 -5.523 7.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.740 -4.778 7.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.520 -3.911 6.615 1.00 0.00 H new ATOM 195 N SER A 11 0.372 -2.554 0.093 1.00 0.00 N ATOM 196 CA SER A 11 0.192 -3.070 -1.258 1.00 0.00 C ATOM 197 C SER A 11 1.110 -2.349 -2.240 1.00 0.00 C ATOM 198 O SER A 11 1.567 -2.935 -3.222 1.00 0.00 O ATOM 199 CB SER A 11 -1.266 -2.915 -1.696 1.00 0.00 C ATOM 200 OG SER A 11 -1.597 -3.851 -2.707 1.00 0.00 O ATOM 0 H SER A 11 -0.415 -2.010 0.445 1.00 0.00 H new ATOM 0 HA SER A 11 0.451 -4.129 -1.255 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.924 -3.054 -0.838 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.433 -1.903 -2.064 1.00 0.00 H new ATOM 0 HG SER A 11 -2.534 -3.732 -2.968 1.00 0.00 H new