USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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 GLY N :NH3+ -121:sc= 0.117 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= 0.875 (180deg=0.831) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.507 3.898 -0.201 1.00 0.00 N ATOM 2 CA GLY A 1 2.046 3.938 1.196 1.00 0.00 C ATOM 3 C GLY A 1 2.349 2.633 1.915 1.00 0.00 C ATOM 4 O GLY A 1 3.024 1.759 1.367 1.00 0.00 O ATOM 0 H1 GLY A 1 3.193 4.663 -0.362 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.960 2.981 -0.391 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.694 4.021 -0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.530 4.764 1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.973 4.129 1.222 1.00 0.00 H new ATOM 10 N LEU A 2 1.855 2.496 3.149 1.00 0.00 N ATOM 11 CA LEU A 2 2.073 1.302 3.958 1.00 0.00 C ATOM 12 C LEU A 2 0.945 1.089 4.971 1.00 0.00 C ATOM 13 O LEU A 2 0.658 -0.050 5.337 1.00 0.00 O ATOM 14 CB LEU A 2 3.418 1.453 4.677 1.00 0.00 C ATOM 15 CG LEU A 2 3.728 0.292 5.626 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.813 -1.029 4.861 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.069 0.549 6.311 1.00 0.00 C ATOM 0 H LEU A 2 1.294 3.211 3.611 1.00 0.00 H new ATOM 0 HA LEU A 2 2.083 0.426 3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.213 1.529 3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.418 2.385 5.242 1.00 0.00 H new ATOM 0 HG LEU A 2 2.927 0.224 6.362 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.034 -1.839 5.556 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.862 -1.225 4.367 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.604 -0.966 4.114 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.295 -0.275 6.988 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.853 0.626 5.558 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.016 1.480 6.876 1.00 0.00 H new ATOM 29 N PHE A 3 0.304 2.164 5.433 1.00 0.00 N ATOM 30 CA PHE A 3 -0.767 2.048 6.410 1.00 0.00 C ATOM 31 C PHE A 3 -1.929 1.138 6.045 1.00 0.00 C ATOM 32 O PHE A 3 -2.539 0.533 6.922 1.00 0.00 O ATOM 33 CB PHE A 3 -1.239 3.420 6.891 1.00 0.00 C ATOM 34 CG PHE A 3 -0.390 3.983 8.003 1.00 0.00 C ATOM 35 CD1 PHE A 3 -0.696 3.648 9.327 1.00 0.00 C ATOM 36 CD2 PHE A 3 0.691 4.830 7.727 1.00 0.00 C ATOM 37 CE1 PHE A 3 0.073 4.159 10.381 1.00 0.00 C ATOM 38 CE2 PHE A 3 1.467 5.341 8.780 1.00 0.00 C ATOM 39 CZ PHE A 3 1.157 5.005 10.108 1.00 0.00 C ATOM 0 H PHE A 3 0.511 3.120 5.144 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.299 1.521 7.241 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.233 4.114 6.051 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.271 3.343 7.234 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -1.528 2.993 9.537 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.927 5.090 6.706 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -0.169 3.902 11.402 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.302 5.992 8.569 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.753 5.398 10.918 1.00 0.00 H new ATOM 49 N ASP A 4 -2.243 1.029 4.752 1.00 0.00 N ATOM 50 CA ASP A 4 -3.321 0.151 4.331 1.00 0.00 C ATOM 51 C ASP A 4 -3.033 -1.319 4.602 1.00 0.00 C ATOM 52 O ASP A 4 -3.955 -2.123 4.739 1.00 0.00 O ATOM 53 CB ASP A 4 -3.720 0.416 2.878 1.00 0.00 C ATOM 54 CG ASP A 4 -4.476 1.732 2.713 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.778 2.382 3.739 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.750 2.085 1.543 1.00 0.00 O ATOM 0 H ASP A 4 -1.773 1.529 3.997 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.184 0.393 4.951 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.825 0.434 2.256 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.342 -0.404 2.519 1.00 0.00 H new ATOM 61 N ILE A 5 -1.746 -1.669 4.672 1.00 0.00 N ATOM 62 CA ILE A 5 -1.315 -3.010 5.039 1.00 0.00 C ATOM 63 C ILE A 5 -1.307 -3.164 6.558 1.00 0.00 C ATOM 64 O ILE A 5 -1.744 -4.190 7.075 1.00 0.00 O ATOM 65 CB ILE A 5 0.073 -3.277 4.448 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.010 -3.258 2.915 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.617 -4.623 4.939 1.00 0.00 C ATOM 68 CD1 ILE A 5 1.365 -3.401 2.260 1.00 0.00 C ATOM 0 H ILE A 5 -0.978 -1.027 4.475 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.013 -3.743 4.634 1.00 0.00 H new ATOM 0 HB ILE A 5 0.757 -2.495 4.778 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.657 -4.068 2.578 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.470 -2.325 2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.604 -4.795 4.509 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.692 -4.610 6.026 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.058 -5.422 4.632 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.255 -3.382 1.176 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.005 -2.577 2.574 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.816 -4.346 2.563 1.00 0.00 H new ATOM 80 N VAL A 6 -0.815 -2.148 7.274 1.00 0.00 N ATOM 81 CA VAL A 6 -0.684 -2.212 8.727 1.00 0.00 C ATOM 82 C VAL A 6 -2.047 -2.227 9.413 1.00 0.00 C ATOM 83 O VAL A 6 -2.211 -2.895 10.430 1.00 0.00 O ATOM 84 CB VAL A 6 0.149 -1.021 9.217 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.303 -1.055 10.737 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.540 -1.048 8.584 1.00 0.00 C ATOM 0 H VAL A 6 -0.500 -1.268 6.865 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.179 -3.143 8.986 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.373 -0.110 8.926 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.897 -0.201 11.062 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.681 -1.011 11.203 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.803 -1.978 11.032 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.119 -0.197 8.942 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.047 -1.973 8.859 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.447 -0.994 7.499 1.00 0.00 H new ATOM 96 N LYS A 7 -3.035 -1.499 8.877 1.00 0.00 N ATOM 97 CA LYS A 7 -4.362 -1.449 9.478 1.00 0.00 C ATOM 98 C LYS A 7 -5.045 -2.813 9.449 1.00 0.00 C ATOM 99 O LYS A 7 -5.903 -3.079 10.285 1.00 0.00 O ATOM 100 CB LYS A 7 -5.204 -0.381 8.782 1.00 0.00 C ATOM 101 CG LYS A 7 -4.723 1.013 9.203 1.00 0.00 C ATOM 102 CD LYS A 7 -5.477 2.126 8.473 1.00 0.00 C ATOM 103 CE LYS A 7 -5.270 2.028 6.962 1.00 0.00 C ATOM 104 NZ LYS A 7 -5.934 3.126 6.243 1.00 0.00 N ATOM 0 H LYS A 7 -2.935 -0.940 8.030 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.257 -1.177 10.528 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.127 -0.491 7.700 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.255 -0.507 9.041 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.854 1.132 10.279 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.656 1.105 9.000 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.540 2.061 8.703 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.133 3.097 8.829 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.203 2.043 6.740 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.657 1.074 6.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.659 3.101 5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.965 3.019 6.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.648 4.036 6.658 1.00 0.00 H new ATOM 118 N LYS A 8 -4.674 -3.685 8.499 1.00 0.00 N ATOM 119 CA LYS A 8 -5.214 -5.036 8.434 1.00 0.00 C ATOM 120 C LYS A 8 -4.519 -5.955 9.435 1.00 0.00 C ATOM 121 O LYS A 8 -5.133 -6.902 9.926 1.00 0.00 O ATOM 122 CB LYS A 8 -5.068 -5.590 7.016 1.00 0.00 C ATOM 123 CG LYS A 8 -5.916 -4.778 6.031 1.00 0.00 C ATOM 124 CD LYS A 8 -5.868 -5.396 4.631 1.00 0.00 C ATOM 125 CE LYS A 8 -4.443 -5.396 4.078 1.00 0.00 C ATOM 126 NZ LYS A 8 -4.405 -5.959 2.717 1.00 0.00 N ATOM 0 H LYS A 8 -3.999 -3.469 7.766 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.272 -4.994 8.694 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.021 -5.560 6.714 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.376 -6.635 6.994 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.948 -4.738 6.380 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.552 -3.751 5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.247 -6.417 4.668 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.521 -4.837 3.961 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.054 -4.378 4.065 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.795 -5.977 4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.427 -5.948 2.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.755 -6.938 2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.006 -5.389 2.089 1.00 0.00 H new ATOM 140 N VAL A 9 -3.245 -5.688 9.742 1.00 0.00 N ATOM 141 CA VAL A 9 -2.492 -6.478 10.707 1.00 0.00 C ATOM 142 C VAL A 9 -2.966 -6.128 12.116 1.00 0.00 C ATOM 143 O VAL A 9 -3.112 -7.014 12.955 1.00 0.00 O ATOM 144 CB VAL A 9 -0.994 -6.179 10.552 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.183 -6.837 11.669 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.491 -6.697 9.204 1.00 0.00 C ATOM 0 H VAL A 9 -2.714 -4.922 9.328 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.655 -7.541 10.532 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.864 -5.098 10.608 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.874 -6.609 11.534 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.516 -6.455 12.634 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.328 -7.917 11.636 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.572 -6.480 9.105 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.648 -7.774 9.146 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.038 -6.207 8.399 1.00 0.00 H new ATOM 156 N VAL A 10 -3.210 -4.840 12.380 1.00 0.00 N ATOM 157 CA VAL A 10 -3.695 -4.387 13.677 1.00 0.00 C ATOM 158 C VAL A 10 -5.155 -4.809 13.851 1.00 0.00 C ATOM 159 O VAL A 10 -5.605 -5.036 14.975 1.00 0.00 O ATOM 160 CB VAL A 10 -3.555 -2.863 13.760 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.202 -2.312 15.033 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.075 -2.477 13.765 1.00 0.00 C ATOM 0 H VAL A 10 -3.076 -4.090 11.701 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.108 -4.838 14.477 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.059 -2.438 12.892 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.085 -1.229 15.061 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.263 -2.563 15.040 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.720 -2.752 15.906 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.982 -1.393 13.824 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.584 -2.931 14.626 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.603 -2.832 12.849 1.00 0.00 H new ATOM 172 N GLY A 11 -5.901 -4.919 12.746 1.00 0.00 N ATOM 173 CA GLY A 11 -7.293 -5.341 12.787 1.00 0.00 C ATOM 174 C GLY A 11 -7.428 -6.768 13.305 1.00 0.00 C ATOM 175 O GLY A 11 -8.450 -7.112 13.896 1.00 0.00 O ATOM 0 H GLY A 11 -5.554 -4.718 11.808 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.861 -4.665 13.427 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.725 -5.273 11.788 1.00 0.00 H new ATOM 179 N ALA A 12 -6.407 -7.604 13.090 1.00 0.00 N ATOM 180 CA ALA A 12 -6.399 -8.972 13.587 1.00 0.00 C ATOM 181 C ALA A 12 -6.241 -8.995 15.106 1.00 0.00 C ATOM 182 O ALA A 12 -6.675 -9.941 15.761 1.00 0.00 O ATOM 183 CB ALA A 12 -5.264 -9.739 12.909 1.00 0.00 C ATOM 0 H ALA A 12 -5.569 -7.347 12.568 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.349 -9.450 13.350 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.249 -10.766 13.275 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.419 -9.740 11.830 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.313 -9.259 13.138 1.00 0.00 H new ATOM 189 N LEU A 13 -5.618 -7.954 15.669 1.00 0.00 N ATOM 190 CA LEU A 13 -5.433 -7.814 17.107 1.00 0.00 C ATOM 191 C LEU A 13 -6.680 -7.225 17.770 1.00 0.00 C ATOM 192 O LEU A 13 -6.671 -6.950 18.967 1.00 0.00 O ATOM 193 CB LEU A 13 -4.208 -6.941 17.396 1.00 0.00 C ATOM 194 CG LEU A 13 -2.951 -7.406 16.656 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.800 -6.451 16.966 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.545 -8.820 17.082 1.00 0.00 C ATOM 0 H LEU A 13 -5.227 -7.182 15.130 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.269 -8.806 17.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.428 -5.911 17.114 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.013 -6.943 18.468 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.170 -7.412 15.588 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.903 -6.779 16.441 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.064 -5.445 16.640 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.610 -6.446 18.039 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.649 -9.121 16.538 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.341 -8.833 18.153 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.355 -9.514 16.858 1.00 0.00 H new ATOM 208 N GLY A 14 -7.755 -7.024 16.999 1.00 0.00 N ATOM 209 CA GLY A 14 -8.982 -6.423 17.500 1.00 0.00 C ATOM 210 C GLY A 14 -8.896 -4.895 17.523 1.00 0.00 C ATOM 211 O GLY A 14 -9.798 -4.236 18.032 1.00 0.00 O ATOM 0 H GLY A 14 -7.792 -7.276 16.011 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.820 -6.731 16.874 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.183 -6.791 18.506 1.00 0.00 H new HETATM 215 N NH2 A 15 -7.822 -4.323 16.980 1.00 0.00 N TER 218 NH2 A 15