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+ -168:sc= 0 (180deg=-0.0889) 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+ -132:sc= -0.116 (180deg=-0.718) USER MOD Single : A 8 LYS NZ :NH3+ -109:sc= 1.01 (180deg=-0.77) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.457 -1.055 -4.118 1.00 0.00 N ATOM 2 CA LYS A 1 4.468 -0.396 -2.818 1.00 0.00 C ATOM 3 C LYS A 1 4.495 1.121 -2.977 1.00 0.00 C ATOM 4 O LYS A 1 5.443 1.680 -3.529 1.00 0.00 O ATOM 5 CB LYS A 1 5.677 -0.856 -2.000 1.00 0.00 C ATOM 6 CG LYS A 1 5.745 -2.361 -1.807 1.00 0.00 C ATOM 7 CD LYS A 1 6.289 -2.724 -0.436 1.00 0.00 C ATOM 8 CE LYS A 1 6.970 -4.084 -0.449 1.00 0.00 C ATOM 9 NZ LYS A 1 6.013 -5.186 -0.158 1.00 0.00 N ATOM 0 H1 LYS A 1 4.235 -2.063 -3.994 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.737 -0.614 -4.725 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.392 -0.958 -4.564 1.00 0.00 H new ATOM 0 HA LYS A 1 3.555 -0.672 -2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.588 -0.520 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.648 -0.374 -1.023 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.750 -2.790 -1.930 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.378 -2.799 -2.578 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.999 -1.963 -0.112 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.476 -2.730 0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.430 -4.250 -1.423 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.772 -4.095 0.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.516 -6.096 -0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.592 -5.041 0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.261 -5.192 -0.876 1.00 0.00 H new ATOM 23 N PHE A 2 3.451 1.781 -2.489 1.00 0.00 N ATOM 24 CA PHE A 2 3.356 3.234 -2.577 1.00 0.00 C ATOM 25 C PHE A 2 3.343 3.691 -4.033 1.00 0.00 C ATOM 26 O PHE A 2 3.505 2.886 -4.950 1.00 0.00 O ATOM 27 CB PHE A 2 4.523 3.888 -1.836 1.00 0.00 C ATOM 28 CG PHE A 2 4.152 4.414 -0.478 1.00 0.00 C ATOM 29 CD1 PHE A 2 4.062 5.777 -0.250 1.00 0.00 C ATOM 30 CD2 PHE A 2 3.894 3.544 0.569 1.00 0.00 C ATOM 31 CE1 PHE A 2 3.721 6.264 0.998 1.00 0.00 C ATOM 32 CE2 PHE A 2 3.552 4.025 1.818 1.00 0.00 C ATOM 33 CZ PHE A 2 3.467 5.387 2.034 1.00 0.00 C ATOM 0 H PHE A 2 2.658 1.334 -2.028 1.00 0.00 H new ATOM 0 HA PHE A 2 2.420 3.541 -2.110 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.328 3.161 -1.728 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.913 4.707 -2.440 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.260 6.467 -1.056 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.961 2.478 0.407 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.653 7.329 1.163 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.351 3.337 2.625 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.203 5.765 3.011 1.00 0.00 H new ATOM 43 N LYS A 3 3.148 4.989 -4.237 1.00 0.00 N ATOM 44 CA LYS A 3 3.114 5.556 -5.580 1.00 0.00 C ATOM 45 C LYS A 3 4.525 5.750 -6.125 1.00 0.00 C ATOM 46 O LYS A 3 4.978 6.878 -6.318 1.00 0.00 O ATOM 47 CB LYS A 3 2.371 6.894 -5.573 1.00 0.00 C ATOM 48 CG LYS A 3 0.909 6.776 -5.178 1.00 0.00 C ATOM 49 CD LYS A 3 0.389 8.069 -4.572 1.00 0.00 C ATOM 50 CE LYS A 3 -0.039 7.874 -3.126 1.00 0.00 C ATOM 51 NZ LYS A 3 -1.458 7.432 -3.022 1.00 0.00 N ATOM 0 H LYS A 3 3.011 5.669 -3.489 1.00 0.00 H new ATOM 0 HA LYS A 3 2.586 4.857 -6.228 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.871 7.574 -4.884 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.436 7.341 -6.565 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.314 6.519 -6.054 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.789 5.963 -4.462 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.164 8.834 -4.623 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.456 8.432 -5.157 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.607 7.135 -2.653 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.091 8.808 -2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.711 7.310 -2.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.077 8.149 -3.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.577 6.528 -3.522 1.00 0.00 H new ATOM 65 N LYS A 4 5.216 4.642 -6.373 1.00 0.00 N ATOM 66 CA LYS A 4 6.575 4.689 -6.899 1.00 0.00 C ATOM 67 C LYS A 4 6.612 5.398 -8.249 1.00 0.00 C ATOM 68 O LYS A 4 5.576 5.799 -8.780 1.00 0.00 O ATOM 69 CB LYS A 4 7.138 3.273 -7.040 1.00 0.00 C ATOM 70 CG LYS A 4 7.492 2.625 -5.713 1.00 0.00 C ATOM 71 CD LYS A 4 8.866 3.058 -5.229 1.00 0.00 C ATOM 72 CE LYS A 4 9.974 2.331 -5.976 1.00 0.00 C ATOM 73 NZ LYS A 4 9.887 0.855 -5.799 1.00 0.00 N ATOM 0 H LYS A 4 4.857 3.700 -6.218 1.00 0.00 H new ATOM 0 HA LYS A 4 7.191 5.251 -6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.407 2.650 -7.556 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.028 3.306 -7.668 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.743 2.889 -4.967 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.468 1.540 -5.819 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.979 4.134 -5.365 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.956 2.861 -4.161 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.916 2.573 -7.037 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.943 2.683 -5.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.824 0.480 -5.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.211 0.636 -5.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.566 0.417 -6.686 1.00 0.00 H new ATOM 87 N VAL A 5 7.812 5.549 -8.800 1.00 0.00 N ATOM 88 CA VAL A 5 7.984 6.208 -10.090 1.00 0.00 C ATOM 89 C VAL A 5 7.672 5.256 -11.239 1.00 0.00 C ATOM 90 O VAL A 5 8.001 4.071 -11.183 1.00 0.00 O ATOM 91 CB VAL A 5 9.417 6.747 -10.259 1.00 0.00 C ATOM 92 CG1 VAL A 5 9.548 7.516 -11.564 1.00 0.00 C ATOM 93 CG2 VAL A 5 9.800 7.621 -9.074 1.00 0.00 C ATOM 0 H VAL A 5 8.680 5.224 -8.374 1.00 0.00 H new ATOM 0 HA VAL A 5 7.285 7.044 -10.114 1.00 0.00 H new ATOM 0 HB VAL A 5 10.103 5.901 -10.294 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.567 7.889 -11.666 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.318 6.856 -12.400 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.853 8.355 -11.563 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.815 7.993 -9.210 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.111 8.463 -9.005 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.748 7.034 -8.157 1.00 0.00 H new ATOM 103 N ILE A 6 7.035 5.782 -12.280 1.00 0.00 N ATOM 104 CA ILE A 6 6.680 4.979 -13.443 1.00 0.00 C ATOM 105 C ILE A 6 7.737 5.098 -14.536 1.00 0.00 C ATOM 106 O ILE A 6 7.851 4.229 -15.401 1.00 0.00 O ATOM 107 CB ILE A 6 5.314 5.396 -14.019 1.00 0.00 C ATOM 108 CG1 ILE A 6 4.216 5.211 -12.970 1.00 0.00 C ATOM 109 CG2 ILE A 6 4.999 4.591 -15.271 1.00 0.00 C ATOM 110 CD1 ILE A 6 2.842 5.618 -13.455 1.00 0.00 C ATOM 0 H ILE A 6 6.754 6.761 -12.341 1.00 0.00 H new ATOM 0 HA ILE A 6 6.623 3.944 -13.106 1.00 0.00 H new ATOM 0 HB ILE A 6 5.357 6.451 -14.290 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.189 4.165 -12.664 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.468 5.795 -12.085 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.030 4.897 -15.666 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.770 4.768 -16.021 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.971 3.530 -15.024 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.114 5.460 -12.660 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.852 6.672 -13.734 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.569 5.016 -14.322 1.00 0.00 H new ATOM 122 N TRP A 7 8.510 6.177 -14.489 1.00 0.00 N ATOM 123 CA TRP A 7 9.560 6.408 -15.475 1.00 0.00 C ATOM 124 C TRP A 7 10.497 5.209 -15.563 1.00 0.00 C ATOM 125 O TRP A 7 10.991 4.872 -16.639 1.00 0.00 O ATOM 126 CB TRP A 7 10.353 7.667 -15.119 1.00 0.00 C ATOM 127 CG TRP A 7 11.560 7.873 -15.985 1.00 0.00 C ATOM 128 CD1 TRP A 7 12.832 8.139 -15.567 1.00 0.00 C ATOM 129 CD2 TRP A 7 11.605 7.831 -17.415 1.00 0.00 C ATOM 130 NE1 TRP A 7 13.666 8.266 -16.651 1.00 0.00 N ATOM 131 CE2 TRP A 7 12.938 8.080 -17.797 1.00 0.00 C ATOM 132 CE3 TRP A 7 10.651 7.605 -18.410 1.00 0.00 C ATOM 133 CZ2 TRP A 7 13.337 8.110 -19.130 1.00 0.00 C ATOM 134 CZ3 TRP A 7 11.048 7.635 -19.734 1.00 0.00 C ATOM 135 CH2 TRP A 7 12.382 7.886 -20.084 1.00 0.00 C ATOM 0 H TRP A 7 8.430 6.905 -13.779 1.00 0.00 H new ATOM 0 HA TRP A 7 9.088 6.547 -16.447 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.700 8.536 -15.205 1.00 0.00 H new ATOM 0 HB3 TRP A 7 10.668 7.607 -14.077 1.00 0.00 H new ATOM 0 HD1 TRP A 7 13.138 8.235 -14.536 1.00 0.00 H new ATOM 0 HE1 TRP A 7 14.665 8.466 -16.610 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.621 7.410 -18.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 14.364 8.303 -19.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.318 7.462 -20.511 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.661 7.903 -21.127 1.00 0.00 H new ATOM 146 N LYS A 8 10.740 4.568 -14.425 1.00 0.00 N ATOM 147 CA LYS A 8 11.617 3.405 -14.373 1.00 0.00 C ATOM 148 C LYS A 8 11.022 2.239 -15.156 1.00 0.00 C ATOM 149 O LYS A 8 11.749 1.386 -15.665 1.00 0.00 O ATOM 150 CB LYS A 8 11.859 2.987 -12.920 1.00 0.00 C ATOM 151 CG LYS A 8 10.581 2.760 -12.132 1.00 0.00 C ATOM 152 CD LYS A 8 10.017 1.370 -12.373 1.00 0.00 C ATOM 153 CE LYS A 8 9.636 0.688 -11.068 1.00 0.00 C ATOM 154 NZ LYS A 8 8.777 1.558 -10.218 1.00 0.00 N ATOM 0 H LYS A 8 10.341 4.835 -13.525 1.00 0.00 H new ATOM 0 HA LYS A 8 12.568 3.678 -14.829 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.451 2.072 -12.908 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.451 3.756 -12.423 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.780 2.894 -11.069 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.840 3.508 -12.415 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.141 1.439 -13.018 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.754 0.764 -12.900 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.110 -0.242 -11.284 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.540 0.423 -10.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.321 1.883 -9.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.461 2.380 -10.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.948 1.019 -9.895 1.00 0.00 H new ATOM 168 N SER A 9 9.696 2.209 -15.248 1.00 0.00 N ATOM 169 CA SER A 9 9.004 1.147 -15.967 1.00 0.00 C ATOM 170 C SER A 9 9.052 1.389 -17.473 1.00 0.00 C ATOM 171 O SER A 9 9.159 0.449 -18.261 1.00 0.00 O ATOM 172 CB SER A 9 7.550 1.050 -15.501 1.00 0.00 C ATOM 173 OG SER A 9 7.316 -0.163 -14.808 1.00 0.00 O ATOM 0 H SER A 9 9.080 2.908 -14.833 1.00 0.00 H new ATOM 0 HA SER A 9 9.511 0.206 -15.751 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.316 1.894 -14.852 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.884 1.115 -16.361 1.00 0.00 H new ATOM 0 HG SER A 9 6.380 -0.200 -14.519 1.00 0.00 H new ATOM 179 N PHE A 10 8.973 2.656 -17.865 1.00 0.00 N ATOM 180 CA PHE A 10 9.007 3.023 -19.276 1.00 0.00 C ATOM 181 C PHE A 10 10.433 2.979 -19.816 1.00 0.00 C ATOM 182 O PHE A 10 10.663 2.602 -20.965 1.00 0.00 O ATOM 183 CB PHE A 10 8.417 4.421 -19.475 1.00 0.00 C ATOM 184 CG PHE A 10 6.919 4.430 -19.580 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.139 3.835 -18.601 1.00 0.00 C ATOM 186 CD2 PHE A 10 6.290 5.034 -20.657 1.00 0.00 C ATOM 187 CE1 PHE A 10 4.760 3.842 -18.694 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.911 5.044 -20.755 1.00 0.00 C ATOM 189 CZ PHE A 10 4.145 4.447 -19.773 1.00 0.00 C ATOM 0 H PHE A 10 8.885 3.446 -17.226 1.00 0.00 H new ATOM 0 HA PHE A 10 8.406 2.300 -19.828 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.719 5.056 -18.642 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.839 4.860 -20.379 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.614 3.360 -17.755 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.884 5.502 -21.428 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.164 3.375 -17.924 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.433 5.519 -21.599 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.068 4.453 -19.848 1.00 0.00 H new ATOM 199 N LEU A 11 11.388 3.368 -18.978 1.00 0.00 N ATOM 200 CA LEU A 11 12.793 3.374 -19.370 1.00 0.00 C ATOM 201 C LEU A 11 13.211 2.015 -19.922 1.00 0.00 C ATOM 202 O LEU A 11 13.905 1.931 -20.934 1.00 0.00 O ATOM 203 CB LEU A 11 13.674 3.745 -18.176 1.00 0.00 C ATOM 204 CG LEU A 11 14.782 4.763 -18.449 1.00 0.00 C ATOM 205 CD1 LEU A 11 15.652 4.950 -17.216 1.00 0.00 C ATOM 206 CD2 LEU A 11 15.625 4.328 -19.638 1.00 0.00 C ATOM 0 H LEU A 11 11.215 3.683 -18.023 1.00 0.00 H new ATOM 0 HA LEU A 11 12.922 4.119 -20.155 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.034 4.138 -17.386 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.132 2.834 -17.791 1.00 0.00 H new ATOM 0 HG LEU A 11 14.318 5.720 -18.689 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.435 5.678 -17.430 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.039 5.309 -16.389 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.107 3.998 -16.944 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.408 5.064 -19.817 1.00 0.00 H new ATOM 0 HD22 LEU A 11 16.079 3.360 -19.427 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.993 4.248 -20.522 1.00 0.00 H new TER 218 LEU A 11