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 -48:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.285 6.739 6.817 1.00 0.00 N ATOM 36 CA LYS A 3 -5.865 6.415 6.727 1.00 0.00 C ATOM 37 C LYS A 3 -5.652 4.955 6.362 1.00 0.00 C ATOM 38 O LYS A 3 -4.547 4.432 6.509 1.00 0.00 O ATOM 39 CB LYS A 3 -5.158 6.737 8.044 1.00 0.00 C ATOM 40 CG LYS A 3 -5.914 6.257 9.273 1.00 0.00 C ATOM 41 CD LYS A 3 -6.627 7.403 9.972 1.00 0.00 C ATOM 42 CE LYS A 3 -6.693 7.184 11.475 1.00 0.00 C ATOM 43 NZ LYS A 3 -7.503 8.233 12.154 1.00 0.00 N ATOM 0 HA LYS A 3 -5.435 7.028 5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.168 6.282 8.036 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.013 7.815 8.115 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.641 5.499 8.981 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.219 5.782 9.966 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.108 8.338 9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.636 7.502 9.573 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.123 6.204 11.680 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.684 7.182 11.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.523 8.048 13.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.079 9.166 11.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.473 8.218 11.780 1.00 0.00 H new ATOM 57 N VAL A 4 -6.689 4.305 5.832 1.00 0.00 N ATOM 58 CA VAL A 4 -6.551 2.921 5.396 1.00 0.00 C ATOM 59 C VAL A 4 -5.408 2.841 4.394 1.00 0.00 C ATOM 60 O VAL A 4 -4.827 1.782 4.157 1.00 0.00 O ATOM 61 CB VAL A 4 -7.844 2.386 4.749 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.740 0.888 4.507 1.00 0.00 C ATOM 63 CG2 VAL A 4 -9.049 2.711 5.618 1.00 0.00 C ATOM 0 H VAL A 4 -7.616 4.708 5.697 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.346 2.304 6.271 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.977 2.877 3.785 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.662 0.528 4.050 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.901 0.684 3.841 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.582 0.376 5.456 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.953 2.326 5.146 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.926 2.249 6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.133 3.792 5.734 1.00 0.00 H new ATOM 73 N PHE A 5 -5.083 4.008 3.841 1.00 0.00 N ATOM 74 CA PHE A 5 -4.001 4.172 2.889 1.00 0.00 C ATOM 75 C PHE A 5 -2.778 3.374 3.308 1.00 0.00 C ATOM 76 O PHE A 5 -2.017 2.889 2.473 1.00 0.00 O ATOM 77 CB PHE A 5 -3.649 5.656 2.805 1.00 0.00 C ATOM 78 CG PHE A 5 -2.821 6.019 1.606 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.444 5.872 1.628 1.00 0.00 C ATOM 80 CD2 PHE A 5 -3.421 6.508 0.456 1.00 0.00 C ATOM 81 CE1 PHE A 5 -0.679 6.206 0.526 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.662 6.843 -0.649 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.290 6.692 -0.614 1.00 0.00 C ATOM 0 H PHE A 5 -5.576 4.876 4.049 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.322 3.802 1.915 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.571 6.237 2.787 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.109 5.943 3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.962 5.492 2.517 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.494 6.628 0.423 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.394 6.087 0.556 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.141 7.223 -1.539 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.695 6.953 -1.477 1.00 0.00 H new ATOM 93 N LYS A 6 -2.608 3.245 4.611 1.00 0.00 N ATOM 94 CA LYS A 6 -1.487 2.502 5.169 1.00 0.00 C ATOM 95 C LYS A 6 -1.535 1.055 4.703 1.00 0.00 C ATOM 96 O LYS A 6 -0.536 0.510 4.235 1.00 0.00 O ATOM 97 CB LYS A 6 -1.506 2.571 6.698 1.00 0.00 C ATOM 98 CG LYS A 6 -0.299 3.282 7.289 1.00 0.00 C ATOM 99 CD LYS A 6 -0.566 4.766 7.481 1.00 0.00 C ATOM 100 CE LYS A 6 0.728 5.562 7.542 1.00 0.00 C ATOM 101 NZ LYS A 6 1.368 5.480 8.884 1.00 0.00 N ATOM 0 H LYS A 6 -3.235 3.647 5.308 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.560 2.953 4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.413 3.084 7.019 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.553 1.558 7.099 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.042 2.830 8.247 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.561 3.148 6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.183 5.135 6.661 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.132 4.919 8.400 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.420 5.189 6.787 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.524 6.605 7.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.247 6.036 8.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.718 5.859 9.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.586 4.487 9.105 1.00 0.00 H new ATOM 115 N ARG A 7 -2.709 0.441 4.814 1.00 0.00 N ATOM 116 CA ARG A 7 -2.879 -0.937 4.378 1.00 0.00 C ATOM 117 C ARG A 7 -2.628 -1.031 2.882 1.00 0.00 C ATOM 118 O ARG A 7 -1.990 -1.968 2.403 1.00 0.00 O ATOM 119 CB ARG A 7 -4.282 -1.442 4.709 1.00 0.00 C ATOM 120 CG ARG A 7 -4.411 -2.006 6.115 1.00 0.00 C ATOM 121 CD ARG A 7 -5.352 -3.200 6.153 1.00 0.00 C ATOM 122 NE ARG A 7 -5.804 -3.497 7.510 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.329 -4.663 7.879 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.468 -5.645 6.996 1.00 0.00 N ATOM 125 NH2 ARG A 7 -6.715 -4.849 9.133 1.00 0.00 N ATOM 0 H ARG A 7 -3.549 0.873 5.199 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.160 -1.563 4.907 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.991 -0.623 4.589 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.560 -2.213 3.991 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.428 -2.304 6.480 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.779 -1.230 6.787 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.216 -3.001 5.518 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.847 -4.073 5.740 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.712 -2.767 8.217 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.172 -5.508 6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.871 -6.537 7.284 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.610 -4.098 9.816 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.117 -5.743 9.416 1.00 0.00 H new ATOM 139 N LEU A 8 -3.118 -0.035 2.151 1.00 0.00 N ATOM 140 CA LEU A 8 -2.926 0.014 0.711 1.00 0.00 C ATOM 141 C LEU A 8 -1.449 0.193 0.404 1.00 0.00 C ATOM 142 O LEU A 8 -0.901 -0.468 -0.478 1.00 0.00 O ATOM 143 CB LEU A 8 -3.736 1.157 0.097 1.00 0.00 C ATOM 144 CG LEU A 8 -5.213 0.847 -0.147 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.039 1.179 1.086 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.724 1.615 -1.356 1.00 0.00 C ATOM 0 H LEU A 8 -3.650 0.747 2.534 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.276 -0.922 0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.666 2.024 0.753 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.278 1.438 -0.852 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.313 -0.219 -0.349 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.088 0.952 0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.688 0.585 1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.934 2.239 1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.777 1.383 -1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.610 2.685 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.151 1.328 -2.238 1.00 0.00 H new ATOM 158 N GLU A 9 -0.801 1.081 1.155 1.00 0.00 N ATOM 159 CA GLU A 9 0.620 1.327 0.975 1.00 0.00 C ATOM 160 C GLU A 9 1.413 0.061 1.278 1.00 0.00 C ATOM 161 O GLU A 9 2.503 -0.144 0.743 1.00 0.00 O ATOM 162 CB GLU A 9 1.086 2.469 1.882 1.00 0.00 C ATOM 163 CG GLU A 9 2.240 3.271 1.305 1.00 0.00 C ATOM 164 CD GLU A 9 2.431 4.603 2.004 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.209 4.666 3.231 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.803 5.582 1.324 1.00 0.00 O ATOM 0 H GLU A 9 -1.238 1.638 1.889 1.00 0.00 H new ATOM 0 HA GLU A 9 0.794 1.615 -0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.247 3.139 2.069 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.386 2.057 2.846 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.158 2.688 1.384 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.063 3.444 0.244 1.00 0.00 H new ATOM 173 N LYS A 10 0.852 -0.794 2.132 1.00 0.00 N ATOM 174 CA LYS A 10 1.504 -2.045 2.492 1.00 0.00 C ATOM 175 C LYS A 10 1.497 -3.005 1.308 1.00 0.00 C ATOM 176 O LYS A 10 2.488 -3.682 1.037 1.00 0.00 O ATOM 177 CB LYS A 10 0.803 -2.686 3.691 1.00 0.00 C ATOM 178 CG LYS A 10 1.636 -3.750 4.387 1.00 0.00 C ATOM 179 CD LYS A 10 1.138 -5.151 4.066 1.00 0.00 C ATOM 180 CE LYS A 10 1.118 -6.033 5.304 1.00 0.00 C ATOM 181 NZ LYS A 10 0.584 -7.392 5.009 1.00 0.00 N ATOM 0 H LYS A 10 -0.049 -0.641 2.584 1.00 0.00 H new ATOM 0 HA LYS A 10 2.537 -1.830 2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.548 -1.908 4.411 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.134 -3.131 3.358 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.678 -3.655 4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.604 -3.590 5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.135 -5.094 3.643 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.779 -5.601 3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.128 -6.119 5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.508 -5.563 6.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.587 -7.962 5.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.389 -7.312 4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.181 -7.851 4.292 1.00 0.00 H new ATOM 195 N SER A 11 0.371 -3.050 0.601 1.00 0.00 N ATOM 196 CA SER A 11 0.232 -3.919 -0.561 1.00 0.00 C ATOM 197 C SER A 11 1.089 -3.415 -1.717 1.00 0.00 C ATOM 198 O SER A 11 1.633 -4.204 -2.490 1.00 0.00 O ATOM 199 CB SER A 11 -1.233 -3.998 -0.993 1.00 0.00 C ATOM 200 OG SER A 11 -1.666 -2.773 -1.557 1.00 0.00 O ATOM 0 H SER A 11 -0.458 -2.494 0.813 1.00 0.00 H new ATOM 0 HA SER A 11 0.574 -4.916 -0.284 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.358 -4.801 -1.720 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.856 -4.246 -0.134 1.00 0.00 H new ATOM 0 HG SER A 11 -1.405 -2.032 -0.971 1.00 0.00 H new