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+ -169:sc= 0 (180deg=-0.138) 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+ -108:sc= 1.01 (180deg=-0.66) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.049 3.234 0.105 1.00 0.00 N ATOM 2 CA LYS A 1 1.150 1.818 -0.232 1.00 0.00 C ATOM 3 C LYS A 1 2.046 1.611 -1.449 1.00 0.00 C ATOM 4 O LYS A 1 2.832 0.665 -1.499 1.00 0.00 O ATOM 5 CB LYS A 1 -0.239 1.237 -0.503 1.00 0.00 C ATOM 6 CG LYS A 1 -1.021 0.917 0.759 1.00 0.00 C ATOM 7 CD LYS A 1 -2.085 1.966 1.037 1.00 0.00 C ATOM 8 CE LYS A 1 -2.949 1.581 2.228 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.083 0.701 1.831 1.00 0.00 N ATOM 0 H1 LYS A 1 0.594 3.338 1.034 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.001 3.652 0.136 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.480 3.723 -0.615 1.00 0.00 H new ATOM 0 HA LYS A 1 1.595 1.299 0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.809 1.946 -1.104 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.134 0.328 -1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.491 -0.061 0.659 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.338 0.857 1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.608 2.928 1.228 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.714 2.091 0.155 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.336 1.070 2.971 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.338 2.483 2.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.647 0.462 2.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.683 1.197 1.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.712 -0.171 1.403 1.00 0.00 H new ATOM 23 N PHE A 2 1.923 2.502 -2.427 1.00 0.00 N ATOM 24 CA PHE A 2 2.723 2.417 -3.643 1.00 0.00 C ATOM 25 C PHE A 2 3.532 3.694 -3.853 1.00 0.00 C ATOM 26 O PHE A 2 2.980 4.748 -4.171 1.00 0.00 O ATOM 27 CB PHE A 2 1.822 2.166 -4.854 1.00 0.00 C ATOM 28 CG PHE A 2 0.953 0.949 -4.713 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.405 -0.293 -5.128 1.00 0.00 C ATOM 30 CD2 PHE A 2 -0.316 1.048 -4.166 1.00 0.00 C ATOM 31 CE1 PHE A 2 0.608 -1.415 -5.000 1.00 0.00 C ATOM 32 CE2 PHE A 2 -1.117 -0.071 -4.034 1.00 0.00 C ATOM 33 CZ PHE A 2 -0.655 -1.303 -4.453 1.00 0.00 C ATOM 0 H PHE A 2 1.277 3.291 -2.401 1.00 0.00 H new ATOM 0 HA PHE A 2 3.416 1.583 -3.535 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.188 3.039 -5.012 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.443 2.058 -5.743 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.392 -0.386 -5.557 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.683 2.010 -3.839 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.972 -2.378 -5.327 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.103 0.018 -3.603 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.281 -2.178 -4.353 1.00 0.00 H new ATOM 43 N LYS A 3 4.844 3.592 -3.673 1.00 0.00 N ATOM 44 CA LYS A 3 5.732 4.736 -3.842 1.00 0.00 C ATOM 45 C LYS A 3 6.799 4.446 -4.893 1.00 0.00 C ATOM 46 O LYS A 3 7.961 4.819 -4.732 1.00 0.00 O ATOM 47 CB LYS A 3 6.396 5.094 -2.511 1.00 0.00 C ATOM 48 CG LYS A 3 7.089 3.920 -1.841 1.00 0.00 C ATOM 49 CD LYS A 3 8.597 4.104 -1.816 1.00 0.00 C ATOM 50 CE LYS A 3 9.323 2.778 -1.986 1.00 0.00 C ATOM 51 NZ LYS A 3 9.834 2.256 -0.688 1.00 0.00 N ATOM 0 H LYS A 3 5.317 2.727 -3.410 1.00 0.00 H new ATOM 0 HA LYS A 3 5.133 5.582 -4.181 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.125 5.887 -2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.641 5.494 -1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.718 3.810 -0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.842 3.000 -2.371 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.894 4.788 -2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.893 4.564 -0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.647 2.048 -2.430 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.155 2.905 -2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.322 1.351 -0.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.499 2.941 -0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.038 2.110 -0.035 1.00 0.00 H new ATOM 65 N LYS A 4 6.397 3.779 -5.969 1.00 0.00 N ATOM 66 CA LYS A 4 7.318 3.441 -7.048 1.00 0.00 C ATOM 67 C LYS A 4 6.800 3.957 -8.387 1.00 0.00 C ATOM 68 O LYS A 4 5.602 3.899 -8.665 1.00 0.00 O ATOM 69 CB LYS A 4 7.520 1.925 -7.118 1.00 0.00 C ATOM 70 CG LYS A 4 6.228 1.147 -7.293 1.00 0.00 C ATOM 71 CD LYS A 4 6.216 -0.112 -6.442 1.00 0.00 C ATOM 72 CE LYS A 4 4.997 -0.972 -6.736 1.00 0.00 C ATOM 73 NZ LYS A 4 5.180 -1.791 -7.966 1.00 0.00 N ATOM 0 H LYS A 4 5.439 3.461 -6.117 1.00 0.00 H new ATOM 0 HA LYS A 4 8.275 3.920 -6.839 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.189 1.694 -7.947 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.015 1.590 -6.206 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.382 1.779 -7.022 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.103 0.879 -8.342 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.122 -0.688 -6.629 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.224 0.161 -5.387 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.803 -1.629 -5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.121 -0.333 -6.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.328 -2.363 -8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.340 -1.164 -8.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.000 -2.419 -7.846 1.00 0.00 H new ATOM 87 N VAL A 5 7.711 4.461 -9.214 1.00 0.00 N ATOM 88 CA VAL A 5 7.346 4.985 -10.525 1.00 0.00 C ATOM 89 C VAL A 5 7.690 3.991 -11.629 1.00 0.00 C ATOM 90 O VAL A 5 8.731 3.334 -11.584 1.00 0.00 O ATOM 91 CB VAL A 5 8.056 6.321 -10.812 1.00 0.00 C ATOM 92 CG1 VAL A 5 7.574 6.910 -12.129 1.00 0.00 C ATOM 93 CG2 VAL A 5 7.834 7.299 -9.668 1.00 0.00 C ATOM 0 H VAL A 5 8.707 4.517 -8.999 1.00 0.00 H new ATOM 0 HA VAL A 5 6.269 5.150 -10.512 1.00 0.00 H new ATOM 0 HB VAL A 5 9.126 6.133 -10.896 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.087 7.854 -12.315 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.790 6.214 -12.940 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.499 7.085 -12.078 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.343 8.238 -9.888 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.766 7.484 -9.550 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.234 6.877 -8.746 1.00 0.00 H new ATOM 103 N ILE A 6 6.810 3.887 -12.619 1.00 0.00 N ATOM 104 CA ILE A 6 7.021 2.975 -13.736 1.00 0.00 C ATOM 105 C ILE A 6 7.651 3.696 -14.923 1.00 0.00 C ATOM 106 O ILE A 6 8.268 3.071 -15.785 1.00 0.00 O ATOM 107 CB ILE A 6 5.702 2.322 -14.187 1.00 0.00 C ATOM 108 CG1 ILE A 6 5.085 1.521 -13.038 1.00 0.00 C ATOM 109 CG2 ILE A 6 5.939 1.428 -15.395 1.00 0.00 C ATOM 110 CD1 ILE A 6 3.771 0.862 -13.398 1.00 0.00 C ATOM 0 H ILE A 6 5.944 4.423 -12.670 1.00 0.00 H new ATOM 0 HA ILE A 6 7.699 2.198 -13.385 1.00 0.00 H new ATOM 0 HB ILE A 6 5.004 3.109 -14.473 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.792 0.754 -12.720 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.929 2.184 -12.187 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.997 0.974 -15.702 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.339 2.024 -16.216 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.651 0.645 -15.134 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.392 0.312 -12.537 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.049 1.625 -13.688 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.925 0.174 -14.229 1.00 0.00 H new ATOM 122 N TRP A 7 7.491 5.014 -14.960 1.00 0.00 N ATOM 123 CA TRP A 7 8.045 5.821 -16.041 1.00 0.00 C ATOM 124 C TRP A 7 9.539 5.561 -16.204 1.00 0.00 C ATOM 125 O TRP A 7 10.063 5.569 -17.318 1.00 0.00 O ATOM 126 CB TRP A 7 7.800 7.307 -15.773 1.00 0.00 C ATOM 127 CG TRP A 7 8.494 8.208 -16.748 1.00 0.00 C ATOM 128 CD1 TRP A 7 9.275 9.290 -16.452 1.00 0.00 C ATOM 129 CD2 TRP A 7 8.470 8.108 -18.176 1.00 0.00 C ATOM 130 NE1 TRP A 7 9.736 9.867 -17.610 1.00 0.00 N ATOM 131 CE2 TRP A 7 9.258 9.161 -18.681 1.00 0.00 C ATOM 132 CE3 TRP A 7 7.861 7.230 -19.077 1.00 0.00 C ATOM 133 CZ2 TRP A 7 9.449 9.358 -20.046 1.00 0.00 C ATOM 134 CZ3 TRP A 7 8.052 7.427 -20.431 1.00 0.00 C ATOM 135 CH2 TRP A 7 8.841 8.483 -20.905 1.00 0.00 C ATOM 0 H TRP A 7 6.982 5.546 -14.254 1.00 0.00 H new ATOM 0 HA TRP A 7 7.543 5.538 -16.966 1.00 0.00 H new ATOM 0 HB2 TRP A 7 6.728 7.503 -15.807 1.00 0.00 H new ATOM 0 HB3 TRP A 7 8.136 7.547 -14.764 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.497 9.640 -15.455 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.338 10.689 -17.663 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.252 6.412 -18.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.055 10.172 -20.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.585 6.755 -21.136 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.972 8.609 -21.970 1.00 0.00 H new ATOM 146 N LYS A 8 10.220 5.329 -15.086 1.00 0.00 N ATOM 147 CA LYS A 8 11.654 5.065 -15.105 1.00 0.00 C ATOM 148 C LYS A 8 11.954 3.741 -15.799 1.00 0.00 C ATOM 149 O LYS A 8 13.029 3.557 -16.369 1.00 0.00 O ATOM 150 CB LYS A 8 12.207 5.042 -13.678 1.00 0.00 C ATOM 151 CG LYS A 8 11.477 4.080 -12.758 1.00 0.00 C ATOM 152 CD LYS A 8 11.994 2.660 -12.912 1.00 0.00 C ATOM 153 CE LYS A 8 12.269 2.016 -11.562 1.00 0.00 C ATOM 154 NZ LYS A 8 11.104 2.140 -10.641 1.00 0.00 N ATOM 0 H LYS A 8 9.802 5.319 -14.156 1.00 0.00 H new ATOM 0 HA LYS A 8 12.139 5.866 -15.664 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.262 4.770 -13.711 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.149 6.047 -13.259 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.598 4.402 -11.724 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.410 4.105 -12.977 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.264 2.063 -13.459 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.908 2.667 -13.506 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.509 0.962 -11.704 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.143 2.483 -11.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.324 2.830 -9.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.272 2.461 -11.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.903 1.215 -10.210 1.00 0.00 H new ATOM 168 N SER A 9 10.996 2.821 -15.748 1.00 0.00 N ATOM 169 CA SER A 9 11.159 1.512 -16.371 1.00 0.00 C ATOM 170 C SER A 9 10.893 1.587 -17.871 1.00 0.00 C ATOM 171 O SER A 9 11.544 0.905 -18.663 1.00 0.00 O ATOM 172 CB SER A 9 10.216 0.495 -15.724 1.00 0.00 C ATOM 173 OG SER A 9 10.280 -0.755 -16.389 1.00 0.00 O ATOM 0 H SER A 9 10.099 2.958 -15.282 1.00 0.00 H new ATOM 0 HA SER A 9 12.189 1.190 -16.218 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.480 0.366 -14.674 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.194 0.873 -15.751 1.00 0.00 H new ATOM 0 HG SER A 9 9.670 -1.388 -15.956 1.00 0.00 H new ATOM 179 N PHE A 10 9.932 2.421 -18.255 1.00 0.00 N ATOM 180 CA PHE A 10 9.579 2.585 -19.660 1.00 0.00 C ATOM 181 C PHE A 10 10.614 3.440 -20.385 1.00 0.00 C ATOM 182 O PHE A 10 10.932 3.196 -21.550 1.00 0.00 O ATOM 183 CB PHE A 10 8.194 3.224 -19.788 1.00 0.00 C ATOM 184 CG PHE A 10 7.068 2.233 -19.711 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.969 1.358 -18.642 1.00 0.00 C ATOM 186 CD2 PHE A 10 6.108 2.177 -20.709 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.933 0.445 -18.568 1.00 0.00 C ATOM 188 CE2 PHE A 10 5.070 1.266 -20.641 1.00 0.00 C ATOM 189 CZ PHE A 10 4.984 0.399 -19.569 1.00 0.00 C ATOM 0 H PHE A 10 9.384 2.994 -17.613 1.00 0.00 H new ATOM 0 HA PHE A 10 9.561 1.598 -20.122 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.070 3.965 -18.998 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.135 3.757 -20.737 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.710 1.389 -17.857 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.171 2.853 -21.549 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.867 -0.231 -17.728 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.328 1.232 -21.425 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.175 -0.314 -19.514 1.00 0.00 H new ATOM 199 N LEU A 11 11.137 4.443 -19.688 1.00 0.00 N ATOM 200 CA LEU A 11 12.136 5.336 -20.264 1.00 0.00 C ATOM 201 C LEU A 11 13.290 4.543 -20.870 1.00 0.00 C ATOM 202 O LEU A 11 13.664 4.755 -22.023 1.00 0.00 O ATOM 203 CB LEU A 11 12.667 6.296 -19.198 1.00 0.00 C ATOM 204 CG LEU A 11 12.774 7.764 -19.610 1.00 0.00 C ATOM 205 CD1 LEU A 11 13.406 8.586 -18.498 1.00 0.00 C ATOM 206 CD2 LEU A 11 13.575 7.900 -20.897 1.00 0.00 C ATOM 0 H LEU A 11 10.886 4.658 -18.723 1.00 0.00 H new ATOM 0 HA LEU A 11 11.658 5.912 -21.057 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.019 6.231 -18.324 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.654 5.953 -18.889 1.00 0.00 H new ATOM 0 HG LEU A 11 11.769 8.145 -19.789 1.00 0.00 H new ATOM 0 HD11 LEU A 11 13.474 9.628 -18.810 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.793 8.515 -17.600 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.405 8.205 -18.287 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.641 8.952 -21.175 1.00 0.00 H new ATOM 0 HD22 LEU A 11 14.578 7.501 -20.745 1.00 0.00 H new ATOM 0 HD23 LEU A 11 13.081 7.344 -21.694 1.00 0.00 H new TER 218 LEU A 11