USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 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+ 170:sc= -0.2 (180deg=-0.329) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 159:sc= -0.0971 (180deg=-0.534) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.736 -0.822 -1.126 1.00 0.00 N ATOM 2 CA LYS A 1 2.879 0.054 -1.352 1.00 0.00 C ATOM 3 C LYS A 1 2.424 1.427 -1.838 1.00 0.00 C ATOM 4 O LYS A 1 1.278 1.601 -2.253 1.00 0.00 O ATOM 5 CB LYS A 1 3.832 -0.570 -2.374 1.00 0.00 C ATOM 6 CG LYS A 1 3.137 -1.063 -3.632 1.00 0.00 C ATOM 7 CD LYS A 1 2.956 -2.571 -3.615 1.00 0.00 C ATOM 8 CE LYS A 1 2.024 -3.034 -4.725 1.00 0.00 C ATOM 9 NZ LYS A 1 2.558 -4.229 -5.434 1.00 0.00 N ATOM 0 H1 LYS A 1 2.070 -1.793 -0.961 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.205 -0.493 -0.294 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.116 -0.806 -1.961 1.00 0.00 H new ATOM 0 HA LYS A 1 3.403 0.178 -0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.587 0.166 -2.651 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.356 -1.404 -1.908 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.164 -0.580 -3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.720 -0.776 -4.507 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.926 -3.056 -3.727 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.555 -2.879 -2.650 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.046 -3.268 -4.304 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.878 -2.223 -5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.895 -4.514 -6.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.480 -3.999 -5.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.673 -5.011 -4.758 1.00 0.00 H new ATOM 23 N PHE A 2 3.330 2.398 -1.786 1.00 0.00 N ATOM 24 CA PHE A 2 3.022 3.755 -2.221 1.00 0.00 C ATOM 25 C PHE A 2 3.114 3.873 -3.739 1.00 0.00 C ATOM 26 O PHE A 2 3.437 2.907 -4.431 1.00 0.00 O ATOM 27 CB PHE A 2 3.975 4.754 -1.561 1.00 0.00 C ATOM 28 CG PHE A 2 3.502 5.238 -0.221 1.00 0.00 C ATOM 29 CD1 PHE A 2 3.106 6.554 -0.045 1.00 0.00 C ATOM 30 CD2 PHE A 2 3.454 4.377 0.864 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.670 7.003 1.188 1.00 0.00 C ATOM 32 CE2 PHE A 2 3.018 4.820 2.099 1.00 0.00 C ATOM 33 CZ PHE A 2 2.627 6.135 2.261 1.00 0.00 C ATOM 0 H PHE A 2 4.283 2.270 -1.447 1.00 0.00 H new ATOM 0 HA PHE A 2 2.000 3.984 -1.918 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.954 4.288 -1.445 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.106 5.611 -2.222 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.138 7.237 -0.881 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.761 3.348 0.743 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.364 8.031 1.312 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.983 4.139 2.936 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.288 6.484 3.225 1.00 0.00 H new ATOM 43 N LYS A 3 2.828 5.065 -4.252 1.00 0.00 N ATOM 44 CA LYS A 3 2.879 5.313 -5.688 1.00 0.00 C ATOM 45 C LYS A 3 4.314 5.552 -6.149 1.00 0.00 C ATOM 46 O LYS A 3 4.658 6.644 -6.601 1.00 0.00 O ATOM 47 CB LYS A 3 2.009 6.519 -6.050 1.00 0.00 C ATOM 48 CG LYS A 3 0.519 6.235 -5.984 1.00 0.00 C ATOM 49 CD LYS A 3 -0.274 7.489 -5.657 1.00 0.00 C ATOM 50 CE LYS A 3 -1.264 7.244 -4.528 1.00 0.00 C ATOM 51 NZ LYS A 3 -1.859 8.514 -4.027 1.00 0.00 N ATOM 0 H LYS A 3 2.558 5.875 -3.694 1.00 0.00 H new ATOM 0 HA LYS A 3 2.495 4.429 -6.197 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.244 7.342 -5.375 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.263 6.851 -7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.183 5.829 -6.938 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.326 5.474 -5.228 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.410 8.290 -5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.809 7.824 -6.545 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.058 6.584 -4.878 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.761 6.731 -3.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.528 8.305 -3.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.104 9.134 -3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.361 8.992 -4.802 1.00 0.00 H new ATOM 65 N LYS A 4 5.147 4.523 -6.032 1.00 0.00 N ATOM 66 CA LYS A 4 6.544 4.619 -6.439 1.00 0.00 C ATOM 67 C LYS A 4 6.658 4.880 -7.937 1.00 0.00 C ATOM 68 O LYS A 4 5.941 4.280 -8.738 1.00 0.00 O ATOM 69 CB LYS A 4 7.291 3.333 -6.076 1.00 0.00 C ATOM 70 CG LYS A 4 7.683 3.251 -4.611 1.00 0.00 C ATOM 71 CD LYS A 4 6.584 2.618 -3.774 1.00 0.00 C ATOM 72 CE LYS A 4 7.144 1.583 -2.810 1.00 0.00 C ATOM 73 NZ LYS A 4 7.500 0.314 -3.505 1.00 0.00 N ATOM 0 H LYS A 4 4.879 3.613 -5.658 1.00 0.00 H new ATOM 0 HA LYS A 4 6.995 5.457 -5.907 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.665 2.476 -6.324 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.189 3.259 -6.689 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.599 2.669 -4.511 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.898 4.251 -4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.060 3.392 -3.214 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.851 2.147 -4.429 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.028 1.987 -2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.410 1.377 -2.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.878 -0.366 -2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.652 -0.085 -3.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.219 0.506 -4.231 1.00 0.00 H new ATOM 87 N VAL A 5 7.564 5.778 -8.309 1.00 0.00 N ATOM 88 CA VAL A 5 7.774 6.116 -9.712 1.00 0.00 C ATOM 89 C VAL A 5 8.526 5.007 -10.438 1.00 0.00 C ATOM 90 O VAL A 5 9.628 4.627 -10.041 1.00 0.00 O ATOM 91 CB VAL A 5 8.556 7.435 -9.860 1.00 0.00 C ATOM 92 CG1 VAL A 5 8.764 7.770 -11.329 1.00 0.00 C ATOM 93 CG2 VAL A 5 7.834 8.566 -9.144 1.00 0.00 C ATOM 0 H VAL A 5 8.165 6.285 -7.659 1.00 0.00 H new ATOM 0 HA VAL A 5 6.788 6.235 -10.160 1.00 0.00 H new ATOM 0 HB VAL A 5 9.535 7.310 -9.398 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.318 8.705 -11.414 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.327 6.969 -11.809 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.796 7.876 -11.819 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.401 9.490 -9.259 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.841 8.694 -9.574 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.742 8.326 -8.085 1.00 0.00 H new ATOM 103 N ILE A 6 7.924 4.491 -11.505 1.00 0.00 N ATOM 104 CA ILE A 6 8.539 3.427 -12.288 1.00 0.00 C ATOM 105 C ILE A 6 8.732 3.853 -13.739 1.00 0.00 C ATOM 106 O ILE A 6 8.660 3.032 -14.653 1.00 0.00 O ATOM 107 CB ILE A 6 7.693 2.140 -12.251 1.00 0.00 C ATOM 108 CG1 ILE A 6 7.205 1.865 -10.827 1.00 0.00 C ATOM 109 CG2 ILE A 6 8.497 0.962 -12.778 1.00 0.00 C ATOM 110 CD1 ILE A 6 6.429 0.574 -10.693 1.00 0.00 C ATOM 0 H ILE A 6 7.011 4.793 -11.846 1.00 0.00 H new ATOM 0 HA ILE A 6 9.511 3.226 -11.838 1.00 0.00 H new ATOM 0 HB ILE A 6 6.823 2.277 -12.893 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.064 1.834 -10.157 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.576 2.693 -10.501 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.885 0.060 -12.745 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.799 1.159 -13.807 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.384 0.821 -12.160 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.115 0.444 -9.657 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.550 0.609 -11.337 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.062 -0.263 -10.988 1.00 0.00 H new ATOM 122 N TRP A 7 8.980 5.142 -13.943 1.00 0.00 N ATOM 123 CA TRP A 7 9.186 5.678 -15.284 1.00 0.00 C ATOM 124 C TRP A 7 10.408 5.046 -15.941 1.00 0.00 C ATOM 125 O TRP A 7 10.454 4.880 -17.160 1.00 0.00 O ATOM 126 CB TRP A 7 9.350 7.198 -15.229 1.00 0.00 C ATOM 127 CG TRP A 7 8.707 7.907 -16.382 1.00 0.00 C ATOM 128 CD1 TRP A 7 7.518 8.579 -16.371 1.00 0.00 C ATOM 129 CD2 TRP A 7 9.218 8.013 -17.715 1.00 0.00 C ATOM 130 NE1 TRP A 7 7.259 9.096 -17.617 1.00 0.00 N ATOM 131 CE2 TRP A 7 8.287 8.764 -18.459 1.00 0.00 C ATOM 132 CE3 TRP A 7 10.373 7.549 -18.352 1.00 0.00 C ATOM 133 CZ2 TRP A 7 8.477 9.058 -19.807 1.00 0.00 C ATOM 134 CZ3 TRP A 7 10.559 7.842 -19.689 1.00 0.00 C ATOM 135 CH2 TRP A 7 9.615 8.591 -20.405 1.00 0.00 C ATOM 0 H TRP A 7 9.043 5.835 -13.197 1.00 0.00 H new ATOM 0 HA TRP A 7 8.308 5.436 -15.883 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.921 7.569 -14.298 1.00 0.00 H new ATOM 0 HB3 TRP A 7 10.412 7.441 -15.209 1.00 0.00 H new ATOM 0 HD1 TRP A 7 6.876 8.688 -15.509 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.435 9.639 -17.874 1.00 0.00 H new ATOM 0 HE3 TRP A 7 11.106 6.972 -17.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.751 9.635 -20.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 11.447 7.488 -20.191 1.00 0.00 H new ATOM 0 HH2 TRP A 7 9.790 8.804 -21.449 1.00 0.00 H new ATOM 146 N LYS A 8 11.397 4.694 -15.127 1.00 0.00 N ATOM 147 CA LYS A 8 12.619 4.078 -15.628 1.00 0.00 C ATOM 148 C LYS A 8 12.299 2.915 -16.562 1.00 0.00 C ATOM 149 O LYS A 8 13.012 2.675 -17.537 1.00 0.00 O ATOM 150 CB LYS A 8 13.483 3.588 -14.464 1.00 0.00 C ATOM 151 CG LYS A 8 13.736 4.648 -13.406 1.00 0.00 C ATOM 152 CD LYS A 8 13.292 4.181 -12.030 1.00 0.00 C ATOM 153 CE LYS A 8 13.352 5.310 -11.012 1.00 0.00 C ATOM 154 NZ LYS A 8 12.480 6.453 -11.399 1.00 0.00 N ATOM 0 H LYS A 8 11.376 4.825 -14.116 1.00 0.00 H new ATOM 0 HA LYS A 8 13.171 4.831 -16.190 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.998 2.730 -13.998 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.440 3.240 -14.854 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.798 4.894 -13.383 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.203 5.561 -13.670 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.274 3.794 -12.087 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.928 3.359 -11.701 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.047 4.935 -10.035 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.381 5.656 -10.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.263 7.025 -10.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.971 7.042 -12.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.595 6.091 -11.809 1.00 0.00 H new ATOM 168 N SER A 9 11.223 2.197 -16.258 1.00 0.00 N ATOM 169 CA SER A 9 10.810 1.058 -17.069 1.00 0.00 C ATOM 170 C SER A 9 10.116 1.523 -18.346 1.00 0.00 C ATOM 171 O SER A 9 10.262 0.911 -19.404 1.00 0.00 O ATOM 172 CB SER A 9 9.876 0.147 -16.270 1.00 0.00 C ATOM 173 OG SER A 9 10.611 -0.734 -15.438 1.00 0.00 O ATOM 0 H SER A 9 10.621 2.384 -15.456 1.00 0.00 H new ATOM 0 HA SER A 9 11.703 0.498 -17.345 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.206 0.753 -15.661 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.252 -0.429 -16.954 1.00 0.00 H new ATOM 0 HG SER A 9 9.991 -1.304 -14.937 1.00 0.00 H new ATOM 179 N PHE A 10 9.359 2.610 -18.237 1.00 0.00 N ATOM 180 CA PHE A 10 8.640 3.158 -19.382 1.00 0.00 C ATOM 181 C PHE A 10 9.604 3.518 -20.508 1.00 0.00 C ATOM 182 O PHE A 10 9.268 3.411 -21.688 1.00 0.00 O ATOM 183 CB PHE A 10 7.840 4.394 -18.964 1.00 0.00 C ATOM 184 CG PHE A 10 6.518 4.067 -18.331 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.454 3.250 -17.213 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.340 4.575 -18.853 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.239 2.947 -16.627 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.123 4.276 -18.271 1.00 0.00 C ATOM 189 CZ PHE A 10 4.072 3.460 -17.158 1.00 0.00 C ATOM 0 H PHE A 10 9.227 3.128 -17.368 1.00 0.00 H new ATOM 0 HA PHE A 10 7.952 2.395 -19.747 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.434 4.981 -18.264 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.669 5.020 -19.840 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.364 2.845 -16.795 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.373 5.212 -19.725 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.203 2.310 -15.755 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.212 4.680 -18.686 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.121 3.223 -16.704 1.00 0.00 H new ATOM 199 N LEU A 11 10.805 3.948 -20.135 1.00 0.00 N ATOM 200 CA LEU A 11 11.820 4.325 -21.113 1.00 0.00 C ATOM 201 C LEU A 11 11.982 3.243 -22.175 1.00 0.00 C ATOM 202 O LEU A 11 11.499 3.384 -23.299 1.00 0.00 O ATOM 203 CB LEU A 11 13.158 4.577 -20.417 1.00 0.00 C ATOM 204 CG LEU A 11 13.772 5.963 -20.622 1.00 0.00 C ATOM 205 CD1 LEU A 11 13.771 6.746 -19.318 1.00 0.00 C ATOM 206 CD2 LEU A 11 15.185 5.844 -21.174 1.00 0.00 C ATOM 0 H LEU A 11 11.099 4.044 -19.163 1.00 0.00 H new ATOM 0 HA LEU A 11 11.494 5.242 -21.603 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.024 4.416 -19.347 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.872 3.830 -20.765 1.00 0.00 H new ATOM 0 HG LEU A 11 13.165 6.505 -21.347 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.212 7.729 -19.484 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.747 6.862 -18.964 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.354 6.208 -18.570 1.00 0.00 H new ATOM 0 HD21 LEU A 11 15.606 6.840 -21.314 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.803 5.283 -20.473 1.00 0.00 H new ATOM 0 HD23 LEU A 11 15.159 5.324 -22.131 1.00 0.00 H new TER 218 LEU A 11