USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 1 LYS N :NH3+ -165:sc=-0.00508 (180deg=-0.213) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc=-0.00437 (180deg=-0.078) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -0.019 (180deg=-0.21) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.131 -1.457 -1.237 1.00 0.00 N ATOM 2 CA LYS A 1 1.568 -0.169 -1.624 1.00 0.00 C ATOM 3 C LYS A 1 2.666 0.877 -1.788 1.00 0.00 C ATOM 4 O LYS A 1 3.155 1.437 -0.807 1.00 0.00 O ATOM 5 CB LYS A 1 0.553 0.301 -0.579 1.00 0.00 C ATOM 6 CG LYS A 1 -0.665 -0.600 -0.466 1.00 0.00 C ATOM 7 CD LYS A 1 -1.486 -0.590 -1.744 1.00 0.00 C ATOM 8 CE LYS A 1 -2.834 0.084 -1.535 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.319 0.751 -2.775 1.00 0.00 N ATOM 0 H1 LYS A 1 1.420 -2.203 -1.376 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.966 -1.661 -1.823 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.410 -1.427 -0.235 1.00 0.00 H new ATOM 0 HA LYS A 1 1.063 -0.294 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.044 0.358 0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.226 1.310 -0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.346 -1.619 -0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.285 -0.272 0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.935 -0.069 -2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.639 -1.613 -2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.565 -0.658 -1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.752 0.820 -0.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.240 1.198 -2.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.634 1.476 -3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.422 0.045 -3.532 1.00 0.00 H new ATOM 23 N PHE A 2 3.046 1.138 -3.034 1.00 0.00 N ATOM 24 CA PHE A 2 4.086 2.118 -3.327 1.00 0.00 C ATOM 25 C PHE A 2 3.788 2.854 -4.630 1.00 0.00 C ATOM 26 O PHE A 2 3.272 2.269 -5.583 1.00 0.00 O ATOM 27 CB PHE A 2 5.452 1.434 -3.415 1.00 0.00 C ATOM 28 CG PHE A 2 6.195 1.410 -2.110 1.00 0.00 C ATOM 29 CD1 PHE A 2 6.595 2.590 -1.504 1.00 0.00 C ATOM 30 CD2 PHE A 2 6.495 0.208 -1.490 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.279 2.572 -0.303 1.00 0.00 C ATOM 32 CE2 PHE A 2 7.178 0.184 -0.289 1.00 0.00 C ATOM 33 CZ PHE A 2 7.572 1.367 0.305 1.00 0.00 C ATOM 0 H PHE A 2 2.650 0.685 -3.857 1.00 0.00 H new ATOM 0 HA PHE A 2 4.104 2.845 -2.515 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.315 0.411 -3.765 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.059 1.947 -4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.370 3.535 -1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.192 -0.721 -1.950 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.584 3.499 0.159 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.404 -0.760 0.185 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.108 1.350 1.243 1.00 0.00 H new ATOM 43 N LYS A 3 4.117 4.141 -4.665 1.00 0.00 N ATOM 44 CA LYS A 3 3.887 4.958 -5.850 1.00 0.00 C ATOM 45 C LYS A 3 5.157 5.701 -6.253 1.00 0.00 C ATOM 46 O LYS A 3 5.224 6.928 -6.171 1.00 0.00 O ATOM 47 CB LYS A 3 2.758 5.959 -5.593 1.00 0.00 C ATOM 48 CG LYS A 3 2.968 6.807 -4.350 1.00 0.00 C ATOM 49 CD LYS A 3 2.284 6.197 -3.137 1.00 0.00 C ATOM 50 CE LYS A 3 3.034 6.520 -1.854 1.00 0.00 C ATOM 51 NZ LYS A 3 2.307 6.032 -0.649 1.00 0.00 N ATOM 0 H LYS A 3 4.544 4.641 -3.885 1.00 0.00 H new ATOM 0 HA LYS A 3 3.599 4.296 -6.667 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.662 6.615 -6.458 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.817 5.416 -5.498 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.035 6.909 -4.154 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.578 7.810 -4.523 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.263 6.572 -3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.219 5.116 -3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.025 6.067 -1.889 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.179 7.598 -1.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.850 6.271 0.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.371 6.483 -0.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.191 5.000 -0.708 1.00 0.00 H new ATOM 65 N LYS A 4 6.162 4.950 -6.691 1.00 0.00 N ATOM 66 CA LYS A 4 7.429 5.537 -7.110 1.00 0.00 C ATOM 67 C LYS A 4 7.366 5.984 -8.568 1.00 0.00 C ATOM 68 O LYS A 4 6.316 5.906 -9.206 1.00 0.00 O ATOM 69 CB LYS A 4 8.567 4.531 -6.923 1.00 0.00 C ATOM 70 CG LYS A 4 8.675 3.990 -5.508 1.00 0.00 C ATOM 71 CD LYS A 4 9.234 5.033 -4.554 1.00 0.00 C ATOM 72 CE LYS A 4 10.359 4.463 -3.704 1.00 0.00 C ATOM 73 NZ LYS A 4 11.574 4.171 -4.514 1.00 0.00 N ATOM 0 H LYS A 4 6.123 3.933 -6.765 1.00 0.00 H new ATOM 0 HA LYS A 4 7.619 6.412 -6.488 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.421 3.698 -7.611 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.509 5.007 -7.194 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.692 3.670 -5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.317 3.109 -5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.602 5.887 -5.122 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.437 5.400 -3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.611 5.170 -2.914 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.019 3.549 -3.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.391 4.047 -3.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.425 3.300 -5.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.756 4.962 -5.164 1.00 0.00 H new ATOM 87 N VAL A 5 8.497 6.450 -9.088 1.00 0.00 N ATOM 88 CA VAL A 5 8.570 6.906 -10.471 1.00 0.00 C ATOM 89 C VAL A 5 8.334 5.756 -11.443 1.00 0.00 C ATOM 90 O VAL A 5 9.084 4.779 -11.458 1.00 0.00 O ATOM 91 CB VAL A 5 9.935 7.551 -10.778 1.00 0.00 C ATOM 92 CG1 VAL A 5 9.931 8.179 -12.163 1.00 0.00 C ATOM 93 CG2 VAL A 5 10.287 8.583 -9.717 1.00 0.00 C ATOM 0 H VAL A 5 9.374 6.522 -8.573 1.00 0.00 H new ATOM 0 HA VAL A 5 7.786 7.652 -10.599 1.00 0.00 H new ATOM 0 HB VAL A 5 10.697 6.771 -10.762 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.904 8.629 -12.361 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.727 7.412 -12.910 1.00 0.00 H new ATOM 0 HG13 VAL A 5 9.159 8.947 -12.212 1.00 0.00 H new ATOM 0 HG21 VAL A 5 11.254 9.029 -9.950 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.524 9.361 -9.699 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.335 8.100 -8.741 1.00 0.00 H new ATOM 103 N ILE A 6 7.288 5.878 -12.253 1.00 0.00 N ATOM 104 CA ILE A 6 6.954 4.848 -13.230 1.00 0.00 C ATOM 105 C ILE A 6 7.747 5.036 -14.519 1.00 0.00 C ATOM 106 O ILE A 6 7.920 4.096 -15.295 1.00 0.00 O ATOM 107 CB ILE A 6 5.450 4.852 -13.560 1.00 0.00 C ATOM 108 CG1 ILE A 6 4.628 4.585 -12.297 1.00 0.00 C ATOM 109 CG2 ILE A 6 5.140 3.816 -14.629 1.00 0.00 C ATOM 110 CD1 ILE A 6 3.134 4.601 -12.534 1.00 0.00 C ATOM 0 H ILE A 6 6.657 6.679 -12.252 1.00 0.00 H new ATOM 0 HA ILE A 6 7.216 3.890 -12.781 1.00 0.00 H new ATOM 0 HB ILE A 6 5.180 5.835 -13.945 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.912 3.616 -11.886 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.877 5.335 -11.546 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.073 3.831 -14.851 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.703 4.047 -15.534 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.422 2.826 -14.269 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.615 4.405 -11.596 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.837 5.578 -12.916 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.873 3.832 -13.261 1.00 0.00 H new ATOM 122 N TRP A 7 8.227 6.254 -14.739 1.00 0.00 N ATOM 123 CA TRP A 7 9.004 6.565 -15.934 1.00 0.00 C ATOM 124 C TRP A 7 10.136 5.561 -16.124 1.00 0.00 C ATOM 125 O TRP A 7 10.494 5.219 -17.251 1.00 0.00 O ATOM 126 CB TRP A 7 9.572 7.982 -15.844 1.00 0.00 C ATOM 127 CG TRP A 7 10.625 8.266 -16.872 1.00 0.00 C ATOM 128 CD1 TRP A 7 11.831 8.873 -16.664 1.00 0.00 C ATOM 129 CD2 TRP A 7 10.566 7.956 -18.269 1.00 0.00 C ATOM 130 NE1 TRP A 7 12.524 8.959 -17.847 1.00 0.00 N ATOM 131 CE2 TRP A 7 11.770 8.402 -18.846 1.00 0.00 C ATOM 132 CE3 TRP A 7 9.613 7.342 -19.087 1.00 0.00 C ATOM 133 CZ2 TRP A 7 12.044 8.255 -20.204 1.00 0.00 C ATOM 134 CZ3 TRP A 7 9.886 7.197 -20.433 1.00 0.00 C ATOM 135 CH2 TRP A 7 11.093 7.651 -20.981 1.00 0.00 C ATOM 0 H TRP A 7 8.092 7.043 -14.106 1.00 0.00 H new ATOM 0 HA TRP A 7 8.339 6.502 -16.796 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.759 8.699 -15.959 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.994 8.134 -14.851 1.00 0.00 H new ATOM 0 HD1 TRP A 7 12.187 9.232 -15.710 1.00 0.00 H new ATOM 0 HE1 TRP A 7 13.450 9.371 -17.963 1.00 0.00 H new ATOM 0 HE3 TRP A 7 8.680 6.987 -18.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 12.973 8.605 -20.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.156 6.725 -21.074 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.276 7.522 -22.037 1.00 0.00 H new ATOM 146 N LYS A 8 10.696 5.090 -15.015 1.00 0.00 N ATOM 147 CA LYS A 8 11.787 4.124 -15.058 1.00 0.00 C ATOM 148 C LYS A 8 11.262 2.724 -15.363 1.00 0.00 C ATOM 149 O LYS A 8 11.931 1.931 -16.024 1.00 0.00 O ATOM 150 CB LYS A 8 12.544 4.118 -13.728 1.00 0.00 C ATOM 151 CG LYS A 8 11.722 3.595 -12.563 1.00 0.00 C ATOM 152 CD LYS A 8 12.001 4.374 -11.289 1.00 0.00 C ATOM 153 CE LYS A 8 13.365 4.029 -10.712 1.00 0.00 C ATOM 154 NZ LYS A 8 13.405 2.641 -10.174 1.00 0.00 N ATOM 0 H LYS A 8 10.412 5.362 -14.074 1.00 0.00 H new ATOM 0 HA LYS A 8 12.469 4.419 -15.855 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.441 3.507 -13.833 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.874 5.132 -13.503 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.662 3.661 -12.806 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.947 2.541 -12.402 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.953 5.443 -11.497 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.228 4.157 -10.552 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.125 4.141 -11.485 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.612 4.734 -9.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.245 2.526 -9.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.549 2.462 -9.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.449 1.964 -10.962 1.00 0.00 H new ATOM 168 N SER A 9 10.060 2.429 -14.877 1.00 0.00 N ATOM 169 CA SER A 9 9.447 1.124 -15.096 1.00 0.00 C ATOM 170 C SER A 9 9.451 0.764 -16.578 1.00 0.00 C ATOM 171 O SER A 9 9.628 -0.398 -16.946 1.00 0.00 O ATOM 172 CB SER A 9 8.014 1.115 -14.561 1.00 0.00 C ATOM 173 OG SER A 9 7.816 0.046 -13.651 1.00 0.00 O ATOM 0 H SER A 9 9.492 3.076 -14.330 1.00 0.00 H new ATOM 0 HA SER A 9 10.033 0.379 -14.558 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.801 2.062 -14.066 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.313 1.025 -15.391 1.00 0.00 H new ATOM 0 HG SER A 9 6.893 0.063 -13.322 1.00 0.00 H new ATOM 179 N PHE A 10 9.254 1.768 -17.426 1.00 0.00 N ATOM 180 CA PHE A 10 9.233 1.559 -18.869 1.00 0.00 C ATOM 181 C PHE A 10 10.523 2.061 -19.510 1.00 0.00 C ATOM 182 O PHE A 10 11.112 1.389 -20.358 1.00 0.00 O ATOM 183 CB PHE A 10 8.030 2.270 -19.492 1.00 0.00 C ATOM 184 CG PHE A 10 6.711 1.657 -19.116 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.197 1.817 -17.839 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.985 0.922 -20.039 1.00 0.00 C ATOM 187 CE1 PHE A 10 4.983 1.255 -17.490 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.771 0.358 -19.696 1.00 0.00 C ATOM 189 CZ PHE A 10 4.270 0.524 -18.419 1.00 0.00 C ATOM 0 H PHE A 10 9.106 2.735 -17.138 1.00 0.00 H new ATOM 0 HA PHE A 10 9.149 0.488 -19.054 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.037 3.316 -19.184 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.132 2.256 -20.577 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.751 2.387 -17.108 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.372 0.788 -21.038 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.593 1.388 -16.492 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.214 -0.212 -20.425 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.322 0.083 -18.148 1.00 0.00 H new ATOM 199 N LEU A 11 10.957 3.248 -19.100 1.00 0.00 N ATOM 200 CA LEU A 11 12.178 3.842 -19.633 1.00 0.00 C ATOM 201 C LEU A 11 12.172 3.821 -21.158 1.00 0.00 C ATOM 202 O LEU A 11 11.150 4.091 -21.789 1.00 0.00 O ATOM 203 CB LEU A 11 13.405 3.096 -19.106 1.00 0.00 C ATOM 204 CG LEU A 11 14.576 3.968 -18.652 1.00 0.00 C ATOM 205 CD1 LEU A 11 15.653 3.116 -17.997 1.00 0.00 C ATOM 206 CD2 LEU A 11 15.150 4.746 -19.827 1.00 0.00 C ATOM 0 H LEU A 11 10.482 3.818 -18.400 1.00 0.00 H new ATOM 0 HA LEU A 11 12.222 4.880 -19.302 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.094 2.474 -18.267 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.760 2.424 -19.887 1.00 0.00 H new ATOM 0 HG LEU A 11 14.208 4.682 -17.915 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.479 3.753 -17.680 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.235 2.605 -17.129 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.018 2.378 -18.712 1.00 0.00 H new ATOM 0 HD21 LEU A 11 15.982 5.361 -19.484 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.502 4.049 -20.587 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.377 5.386 -20.252 1.00 0.00 H new TER 218 LEU A 11