USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -105:sc= 1.24 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.832 -6.945 1.186 1.00 4.45 N ATOM 55 CA LYS A 4 0.659 -7.530 2.511 1.00 51.24 C ATOM 56 C LYS A 4 -0.003 -8.901 2.417 1.00 13.21 C ATOM 57 O LYS A 4 -0.708 -9.325 3.334 1.00 52.12 O ATOM 58 CB LYS A 4 -0.182 -6.605 3.393 1.00 1.25 C ATOM 59 CG LYS A 4 -1.230 -5.818 2.625 1.00 22.04 C ATOM 60 CD LYS A 4 -2.391 -6.702 2.201 1.00 3.12 C ATOM 61 CE LYS A 4 -3.339 -5.966 1.266 1.00 24.43 C ATOM 62 NZ LYS A 4 -3.523 -6.693 -0.021 1.00 4.43 N ATOM 0 HA LYS A 4 1.645 -7.652 2.959 1.00 51.24 H new ATOM 0 HB2 LYS A 4 -0.677 -7.200 4.160 1.00 1.25 H new ATOM 0 HB3 LYS A 4 0.479 -5.908 3.907 1.00 1.25 H new ATOM 0 HG2 LYS A 4 -1.600 -5.002 3.245 1.00 22.04 H new ATOM 0 HG3 LYS A 4 -0.774 -5.367 1.744 1.00 22.04 H new ATOM 0 HD2 LYS A 4 -2.008 -7.594 1.705 1.00 3.12 H new ATOM 0 HD3 LYS A 4 -2.936 -7.037 3.084 1.00 3.12 H new ATOM 0 HE2 LYS A 4 -4.306 -5.840 1.754 1.00 24.43 H new ATOM 0 HE3 LYS A 4 -2.950 -4.967 1.067 1.00 24.43 H new ATOM 0 HZ1 LYS A 4 -4.175 -6.160 -0.631 1.00 4.43 H new ATOM 0 HZ2 LYS A 4 -2.604 -6.791 -0.499 1.00 4.43 H new ATOM 0 HZ3 LYS A 4 -3.918 -7.637 0.167 1.00 4.43 H new ATOM 76 N LEU A 5 0.229 -9.590 1.305 1.00 13.04 N ATOM 77 CA LEU A 5 -0.344 -10.915 1.093 1.00 53.31 C ATOM 78 C LEU A 5 -0.270 -11.751 2.366 1.00 4.13 C ATOM 79 O LEU A 5 -1.168 -12.541 2.656 1.00 13.14 O ATOM 80 CB LEU A 5 0.385 -11.631 -0.045 1.00 4.02 C ATOM 81 CG LEU A 5 -0.488 -12.111 -1.205 1.00 25.22 C ATOM 82 CD1 LEU A 5 0.231 -11.915 -2.531 1.00 23.15 C ATOM 83 CD2 LEU A 5 -0.871 -13.571 -1.015 1.00 20.53 C ATOM 0 H LEU A 5 0.809 -9.254 0.537 1.00 13.04 H new ATOM 0 HA LEU A 5 -1.393 -10.791 0.823 1.00 53.31 H new ATOM 0 HB2 LEU A 5 1.145 -10.958 -0.443 1.00 4.02 H new ATOM 0 HB3 LEU A 5 0.908 -12.492 0.371 1.00 4.02 H new ATOM 0 HG LEU A 5 -1.401 -11.515 -1.219 1.00 25.22 H new ATOM 0 HD11 LEU A 5 -0.406 -12.262 -3.345 1.00 23.15 H new ATOM 0 HD12 LEU A 5 0.454 -10.857 -2.671 1.00 23.15 H new ATOM 0 HD13 LEU A 5 1.160 -12.485 -2.529 1.00 23.15 H new ATOM 0 HD21 LEU A 5 -1.492 -13.896 -1.850 1.00 20.53 H new ATOM 0 HD22 LEU A 5 0.031 -14.182 -0.975 1.00 20.53 H new ATOM 0 HD23 LEU A 5 -1.427 -13.683 -0.084 1.00 20.53 H new ATOM 95 N PHE A 6 0.807 -11.570 3.124 1.00 31.34 N ATOM 96 CA PHE A 6 0.999 -12.307 4.368 1.00 35.21 C ATOM 97 C PHE A 6 1.178 -11.352 5.544 1.00 0.22 C ATOM 98 O PHE A 6 1.183 -11.769 6.702 1.00 71.53 O ATOM 99 CB PHE A 6 2.213 -13.231 4.256 1.00 5.45 C ATOM 100 CG PHE A 6 2.071 -14.505 5.038 1.00 25.21 C ATOM 101 CD1 PHE A 6 2.764 -14.687 6.224 1.00 22.02 C ATOM 102 CD2 PHE A 6 1.246 -15.522 4.586 1.00 15.04 C ATOM 103 CE1 PHE A 6 2.635 -15.859 6.946 1.00 5.32 C ATOM 104 CE2 PHE A 6 1.112 -16.695 5.304 1.00 25.53 C ATOM 105 CZ PHE A 6 1.809 -16.865 6.485 1.00 42.41 C ATOM 0 H PHE A 6 1.560 -10.920 2.899 1.00 31.34 H new ATOM 0 HA PHE A 6 0.108 -12.910 4.545 1.00 35.21 H new ATOM 0 HB2 PHE A 6 2.378 -13.475 3.207 1.00 5.45 H new ATOM 0 HB3 PHE A 6 3.098 -12.698 4.603 1.00 5.45 H new ATOM 0 HD1 PHE A 6 3.413 -13.904 6.589 1.00 22.02 H new ATOM 0 HD2 PHE A 6 0.701 -15.397 3.662 1.00 15.04 H new ATOM 0 HE1 PHE A 6 3.180 -15.988 7.870 1.00 5.32 H new ATOM 0 HE2 PHE A 6 0.463 -17.479 4.942 1.00 25.53 H new ATOM 0 HZ PHE A 6 1.708 -17.782 7.046 1.00 42.41 H new ATOM 115 N ALA A 7 1.326 -10.067 5.238 1.00 71.11 N ATOM 116 CA ALA A 7 1.504 -9.052 6.268 1.00 3.34 C ATOM 117 C ALA A 7 0.200 -8.793 7.015 1.00 4.44 C ATOM 118 O ALA A 7 0.208 -8.402 8.183 1.00 65.00 O ATOM 119 CB ALA A 7 2.028 -7.762 5.654 1.00 71.14 C ATOM 0 H ALA A 7 1.326 -9.705 4.285 1.00 71.11 H new ATOM 0 HA ALA A 7 2.236 -9.423 6.986 1.00 3.34 H new ATOM 0 HB1 ALA A 7 2.156 -7.013 6.435 1.00 71.14 H new ATOM 0 HB2 ALA A 7 2.987 -7.952 5.172 1.00 71.14 H new ATOM 0 HB3 ALA A 7 1.316 -7.396 4.914 1.00 71.14 H new ATOM 125 N LYS A 8 -0.920 -9.012 6.335 1.00 45.43 N ATOM 126 CA LYS A 8 -2.233 -8.803 6.933 1.00 5.43 C ATOM 127 C LYS A 8 -2.721 -10.069 7.630 1.00 41.24 C ATOM 128 O LYS A 8 -3.427 -10.002 8.636 1.00 53.40 O ATOM 129 CB LYS A 8 -3.241 -8.374 5.865 1.00 63.34 C ATOM 130 CG LYS A 8 -3.342 -9.345 4.701 1.00 53.24 C ATOM 131 CD LYS A 8 -4.789 -9.686 4.384 1.00 43.24 C ATOM 132 CE LYS A 8 -5.566 -8.457 3.936 1.00 63.33 C ATOM 133 NZ LYS A 8 -6.806 -8.824 3.198 1.00 34.04 N ATOM 0 H LYS A 8 -0.945 -9.335 5.368 1.00 45.43 H new ATOM 0 HA LYS A 8 -2.144 -8.011 7.677 1.00 5.43 H new ATOM 0 HB2 LYS A 8 -4.223 -8.268 6.326 1.00 63.34 H new ATOM 0 HB3 LYS A 8 -2.960 -7.392 5.485 1.00 63.34 H new ATOM 0 HG2 LYS A 8 -2.868 -8.910 3.821 1.00 53.24 H new ATOM 0 HG3 LYS A 8 -2.796 -10.258 4.939 1.00 53.24 H new ATOM 0 HD2 LYS A 8 -4.822 -10.444 3.601 1.00 43.24 H new ATOM 0 HD3 LYS A 8 -5.264 -10.117 5.265 1.00 43.24 H new ATOM 0 HE2 LYS A 8 -5.826 -7.855 4.806 1.00 63.33 H new ATOM 0 HE3 LYS A 8 -4.933 -7.840 3.299 1.00 63.33 H new ATOM 0 HZ1 LYS A 8 -7.307 -7.960 2.910 1.00 34.04 H new ATOM 0 HZ2 LYS A 8 -6.556 -9.377 2.354 1.00 34.04 H new ATOM 0 HZ3 LYS A 8 -7.422 -9.392 3.815 1.00 34.04 H new ATOM 147 N ILE A 9 -2.339 -11.221 7.089 1.00 51.24 N ATOM 148 CA ILE A 9 -2.736 -12.501 7.660 1.00 34.41 C ATOM 149 C ILE A 9 -1.968 -12.792 8.945 1.00 71.12 C ATOM 150 O ILE A 9 -2.453 -13.504 9.825 1.00 74.13 O ATOM 151 CB ILE A 9 -2.509 -13.656 6.667 1.00 61.13 C ATOM 152 CG1 ILE A 9 -1.050 -14.116 6.711 1.00 33.11 C ATOM 153 CG2 ILE A 9 -2.892 -13.226 5.258 1.00 22.44 C ATOM 154 CD1 ILE A 9 -0.799 -15.234 7.699 1.00 51.02 C ATOM 0 H ILE A 9 -1.755 -11.294 6.256 1.00 51.24 H new ATOM 0 HA ILE A 9 -3.800 -12.429 7.884 1.00 34.41 H new ATOM 0 HB ILE A 9 -3.144 -14.494 6.956 1.00 61.13 H new ATOM 0 HG12 ILE A 9 -0.752 -14.447 5.716 1.00 33.11 H new ATOM 0 HG13 ILE A 9 -0.417 -13.266 6.967 1.00 33.11 H new ATOM 0 HG21 ILE A 9 -2.726 -14.053 4.567 1.00 22.44 H new ATOM 0 HG22 ILE A 9 -3.944 -12.942 5.238 1.00 22.44 H new ATOM 0 HG23 ILE A 9 -2.280 -12.375 4.958 1.00 22.44 H new ATOM 0 HD11 ILE A 9 0.255 -15.509 7.677 1.00 51.02 H new ATOM 0 HD12 ILE A 9 -1.066 -14.900 8.702 1.00 51.02 H new ATOM 0 HD13 ILE A 9 -1.406 -16.099 7.431 1.00 51.02 H new ATOM 166 N THR A 10 -0.765 -12.235 9.048 1.00 55.32 N ATOM 167 CA THR A 10 0.071 -12.433 10.225 1.00 74.10 C ATOM 168 C THR A 10 -0.279 -11.434 11.322 1.00 20.22 C ATOM 169 O THR A 10 -0.188 -10.222 11.125 1.00 75.30 O ATOM 170 CB THR A 10 1.566 -12.298 9.881 1.00 30.22 C ATOM 171 OG1 THR A 10 1.787 -11.108 9.117 1.00 45.05 O ATOM 172 CG2 THR A 10 2.052 -13.508 9.098 1.00 64.22 C ATOM 0 H THR A 10 -0.348 -11.643 8.330 1.00 55.32 H new ATOM 0 HA THR A 10 -0.122 -13.444 10.583 1.00 74.10 H new ATOM 0 HB THR A 10 2.127 -12.239 10.813 1.00 30.22 H new ATOM 0 HG1 THR A 10 1.940 -11.345 8.179 1.00 45.05 H new ATOM 0 HG21 THR A 10 3.111 -13.390 8.866 1.00 64.22 H new ATOM 0 HG22 THR A 10 1.909 -14.409 9.695 1.00 64.22 H new ATOM 0 HG23 THR A 10 1.485 -13.593 8.171 1.00 64.22 H new ATOM 180 N LYS A 11 -0.678 -11.950 12.480 1.00 53.22 N ATOM 181 CA LYS A 11 -1.040 -11.104 13.611 1.00 41.52 C ATOM 182 C LYS A 11 -0.160 -11.406 14.820 1.00 51.54 C ATOM 183 O LYS A 11 -0.514 -11.084 15.954 1.00 2.41 O ATOM 184 CB LYS A 11 -2.512 -11.306 13.975 1.00 14.31 C ATOM 185 CG LYS A 11 -2.873 -12.752 14.269 1.00 54.43 C ATOM 186 CD LYS A 11 -2.953 -13.014 15.763 1.00 14.13 C ATOM 187 CE LYS A 11 -3.756 -14.270 16.067 1.00 41.15 C ATOM 188 NZ LYS A 11 -3.226 -14.993 17.256 1.00 61.15 N ATOM 0 H LYS A 11 -0.759 -12.951 12.660 1.00 53.22 H new ATOM 0 HA LYS A 11 -0.883 -10.065 13.320 1.00 41.52 H new ATOM 0 HB2 LYS A 11 -2.749 -10.697 14.847 1.00 14.31 H new ATOM 0 HB3 LYS A 11 -3.133 -10.945 13.155 1.00 14.31 H new ATOM 0 HG2 LYS A 11 -3.830 -12.991 13.805 1.00 54.43 H new ATOM 0 HG3 LYS A 11 -2.129 -13.412 13.822 1.00 54.43 H new ATOM 0 HD2 LYS A 11 -1.947 -13.117 16.170 1.00 14.13 H new ATOM 0 HD3 LYS A 11 -3.412 -12.159 16.259 1.00 14.13 H new ATOM 0 HE2 LYS A 11 -4.798 -14.002 16.240 1.00 41.15 H new ATOM 0 HE3 LYS A 11 -3.737 -14.932 15.201 1.00 41.15 H new ATOM 0 HZ1 LYS A 11 -3.800 -15.843 17.430 1.00 61.15 H new ATOM 0 HZ2 LYS A 11 -2.239 -15.272 17.082 1.00 61.15 H new ATOM 0 HZ3 LYS A 11 -3.268 -14.370 18.088 1.00 61.15 H new ATOM 202 N LYS A 12 0.989 -12.024 14.570 1.00 72.44 N ATOM 203 CA LYS A 12 1.922 -12.368 15.636 1.00 15.35 C ATOM 204 C LYS A 12 3.273 -11.695 15.415 1.00 34.03 C ATOM 205 O LYS A 12 3.590 -10.693 16.055 1.00 35.20 O ATOM 206 CB LYS A 12 2.102 -13.885 15.715 1.00 22.32 C ATOM 207 CG LYS A 12 1.821 -14.600 14.405 1.00 63.12 C ATOM 208 CD LYS A 12 0.352 -14.961 14.270 1.00 35.25 C ATOM 209 CE LYS A 12 0.131 -16.460 14.404 1.00 24.32 C ATOM 210 NZ LYS A 12 0.005 -17.123 13.077 1.00 53.24 N ATOM 0 H LYS A 12 1.297 -12.297 13.637 1.00 72.44 H new ATOM 0 HA LYS A 12 1.507 -12.009 16.578 1.00 15.35 H new ATOM 0 HB2 LYS A 12 3.123 -14.105 16.028 1.00 22.32 H new ATOM 0 HB3 LYS A 12 1.440 -14.281 16.485 1.00 22.32 H new ATOM 0 HG2 LYS A 12 2.118 -13.964 13.571 1.00 63.12 H new ATOM 0 HG3 LYS A 12 2.426 -15.505 14.347 1.00 63.12 H new ATOM 0 HD2 LYS A 12 -0.224 -14.438 15.033 1.00 35.25 H new ATOM 0 HD3 LYS A 12 -0.019 -14.623 13.303 1.00 35.25 H new ATOM 0 HE2 LYS A 12 0.962 -16.902 14.953 1.00 24.32 H new ATOM 0 HE3 LYS A 12 -0.771 -16.643 14.989 1.00 24.32 H new ATOM 0 HZ1 LYS A 12 -0.145 -18.143 13.212 1.00 53.24 H new ATOM 0 HZ2 LYS A 12 -0.804 -16.719 12.563 1.00 53.24 H new ATOM 0 HZ3 LYS A 12 0.875 -16.970 12.528 1.00 53.24 H new ATOM 224 N ASN A 13 4.064 -12.252 14.504 1.00 31.34 N ATOM 225 CA ASN A 13 5.381 -11.705 14.198 1.00 33.15 C ATOM 226 C ASN A 13 5.292 -10.213 13.892 1.00 70.22 C ATOM 227 O ASN A 13 6.246 -9.467 14.110 1.00 53.30 O ATOM 228 CB ASN A 13 6.000 -12.445 13.011 1.00 23.24 C ATOM 229 CG ASN A 13 7.274 -13.178 13.388 1.00 54.14 C ATOM 230 OD1 ASN A 13 7.233 -14.226 14.033 1.00 54.43 O ATOM 231 ND2 ASN A 13 8.413 -12.628 12.985 1.00 4.00 N ATOM 0 H ASN A 13 3.816 -13.082 13.965 1.00 31.34 H new ATOM 0 HA ASN A 13 6.016 -11.841 15.073 1.00 33.15 H new ATOM 0 HB2 ASN A 13 5.278 -13.158 12.614 1.00 23.24 H new ATOM 0 HB3 ASN A 13 6.216 -11.733 12.215 1.00 23.24 H new ATOM 0 HD21 ASN A 13 9.302 -13.075 13.208 1.00 4.00 H new ATOM 0 HD22 ASN A 13 8.399 -11.758 12.452 1.00 4.00 H new ATOM 238 N MET A 14 4.140 -9.786 13.385 1.00 31.32 N ATOM 239 CA MET A 14 3.926 -8.383 13.050 1.00 31.23 C ATOM 240 C MET A 14 4.088 -7.499 14.283 1.00 70.31 C ATOM 241 O MET A 14 4.856 -6.538 14.272 1.00 41.10 O ATOM 242 CB MET A 14 2.534 -8.187 12.447 1.00 34.23 C ATOM 243 CG MET A 14 2.330 -6.818 11.820 1.00 45.24 C ATOM 244 SD MET A 14 2.183 -6.892 10.024 1.00 3.41 S ATOM 245 CE MET A 14 3.542 -5.835 9.529 1.00 24.22 C ATOM 0 H MET A 14 3.341 -10.391 13.197 1.00 31.32 H new ATOM 0 HA MET A 14 4.676 -8.092 12.315 1.00 31.23 H new ATOM 0 HB2 MET A 14 2.364 -8.953 11.690 1.00 34.23 H new ATOM 0 HB3 MET A 14 1.786 -8.336 13.225 1.00 34.23 H new ATOM 0 HG2 MET A 14 1.431 -6.362 12.236 1.00 45.24 H new ATOM 0 HG3 MET A 14 3.167 -6.172 12.086 1.00 45.24 H new ATOM 0 HE1 MET A 14 3.583 -5.780 8.441 1.00 24.22 H new ATOM 0 HE2 MET A 14 3.393 -4.836 9.938 1.00 24.22 H new ATOM 0 HE3 MET A 14 4.478 -6.245 9.907 1.00 24.22 H new ATOM 255 N ALA A 15 3.359 -7.831 15.344 1.00 64.34 N ATOM 256 CA ALA A 15 3.424 -7.068 16.584 1.00 22.40 C ATOM 257 C ALA A 15 4.706 -7.376 17.351 1.00 34.04 C ATOM 258 O ALA A 15 4.943 -6.828 18.428 1.00 43.50 O ATOM 259 CB ALA A 15 2.206 -7.361 17.448 1.00 63.02 C ATOM 0 H ALA A 15 2.717 -8.623 15.369 1.00 64.34 H new ATOM 0 HA ALA A 15 3.429 -6.008 16.330 1.00 22.40 H new ATOM 0 HB1 ALA A 15 2.267 -6.785 18.371 1.00 63.02 H new ATOM 0 HB2 ALA A 15 1.301 -7.084 16.907 1.00 63.02 H new ATOM 0 HB3 ALA A 15 2.176 -8.424 17.686 1.00 63.02 H new ATOM 265 N HIS A 16 5.528 -8.257 16.791 1.00 24.12 N ATOM 266 CA HIS A 16 6.786 -8.638 17.424 1.00 44.34 C ATOM 267 C HIS A 16 7.969 -7.974 16.724 1.00 72.42 C ATOM 268 O HIS A 16 9.066 -7.897 17.278 1.00 51.44 O ATOM 269 CB HIS A 16 6.953 -10.157 17.402 1.00 61.40 C ATOM 270 CG HIS A 16 6.920 -10.783 18.762 1.00 31.04 C ATOM 271 ND1 HIS A 16 8.015 -11.394 19.337 1.00 75.03 N ATOM 272 CD2 HIS A 16 5.916 -10.888 19.664 1.00 31.41 C ATOM 273 CE1 HIS A 16 7.685 -11.850 20.532 1.00 11.30 C ATOM 274 NE2 HIS A 16 6.417 -11.555 20.755 1.00 73.40 N ATOM 0 H HIS A 16 5.346 -8.720 15.901 1.00 24.12 H new ATOM 0 HA HIS A 16 6.761 -8.298 18.459 1.00 44.34 H new ATOM 0 HB2 HIS A 16 6.162 -10.592 16.791 1.00 61.40 H new ATOM 0 HB3 HIS A 16 7.899 -10.403 16.921 1.00 61.40 H new ATOM 0 HD2 HIS A 16 4.909 -10.516 19.547 1.00 31.41 H new ATOM 0 HE1 HIS A 16 8.341 -12.375 21.211 1.00 11.30 H new ATOM 0 HE2 HIS A 16 5.895 -11.785 21.600 1.00 73.40 H new