USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 135 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 ILE N :NH3+ -161:sc= -0.139 (180deg=-0.771) USER MOD Single : A 2 ASN : amide:sc= -1.91! C(o=-1.9!,f=-4.7!) USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= -0.0134 (180deg=-0.475) USER MOD Single : A 8 LYS NZ :NH3+ -179:sc= -0.747! (180deg=-0.915!) USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= -0.151 (180deg=-0.68) USER MOD Single : A 13 SER OG : rot 97:sc= 0.749 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.449 6.647 3.929 1.00 0.00 N ATOM 2 CA ILE A 1 6.483 7.165 2.994 1.00 0.00 C ATOM 3 C ILE A 1 7.093 5.989 2.238 1.00 0.00 C ATOM 4 O ILE A 1 6.903 5.850 1.027 1.00 0.00 O ATOM 5 CB ILE A 1 7.573 7.920 3.776 1.00 0.00 C ATOM 6 CG1 ILE A 1 6.943 8.652 4.972 1.00 0.00 C ATOM 7 CG2 ILE A 1 8.246 8.947 2.854 1.00 0.00 C ATOM 8 CD1 ILE A 1 7.985 9.556 5.631 1.00 0.00 C ATOM 0 H1 ILE A 1 4.813 7.422 4.207 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.899 5.900 3.459 1.00 0.00 H new ATOM 0 H3 ILE A 1 5.910 6.257 4.776 1.00 0.00 H new ATOM 0 HA ILE A 1 6.028 7.859 2.287 1.00 0.00 H new ATOM 0 HB ILE A 1 8.314 7.206 4.136 1.00 0.00 H new ATOM 0 HG12 ILE A 1 6.091 9.245 4.640 1.00 0.00 H new ATOM 0 HG13 ILE A 1 6.565 7.929 5.695 1.00 0.00 H new ATOM 0 HG21 ILE A 1 9.018 9.482 3.407 1.00 0.00 H new ATOM 0 HG22 ILE A 1 8.698 8.433 2.006 1.00 0.00 H new ATOM 0 HG23 ILE A 1 7.501 9.656 2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 1 7.534 10.073 6.478 1.00 0.00 H new ATOM 0 HD12 ILE A 1 8.823 8.952 5.978 1.00 0.00 H new ATOM 0 HD13 ILE A 1 8.341 10.288 4.907 1.00 0.00 H new ATOM 22 N ASN A 2 7.819 5.142 2.961 1.00 0.00 N ATOM 23 CA ASN A 2 8.450 3.971 2.359 1.00 0.00 C ATOM 24 C ASN A 2 7.766 2.711 2.865 1.00 0.00 C ATOM 25 O ASN A 2 7.344 2.649 4.021 1.00 0.00 O ATOM 26 CB ASN A 2 9.942 3.927 2.711 1.00 0.00 C ATOM 27 CG ASN A 2 10.150 3.178 4.023 1.00 0.00 C ATOM 28 OD1 ASN A 2 10.520 2.004 4.019 1.00 0.00 O ATOM 29 ND2 ASN A 2 9.939 3.790 5.149 1.00 0.00 N ATOM 0 H ASN A 2 7.985 5.244 3.962 1.00 0.00 H new ATOM 0 HA ASN A 2 8.349 4.033 1.275 1.00 0.00 H new ATOM 0 HB2 ASN A 2 10.498 3.437 1.912 1.00 0.00 H new ATOM 0 HB3 ASN A 2 10.333 4.941 2.796 1.00 0.00 H new ATOM 0 HD21 ASN A 2 10.080 3.298 6.031 1.00 0.00 H new ATOM 0 HD22 ASN A 2 9.632 4.763 5.151 1.00 0.00 H new ATOM 36 N TRP A 3 7.650 1.710 2.007 1.00 0.00 N ATOM 37 CA TRP A 3 7.003 0.471 2.406 1.00 0.00 C ATOM 38 C TRP A 3 7.978 -0.420 3.173 1.00 0.00 C ATOM 39 O TRP A 3 9.162 -0.511 2.835 1.00 0.00 O ATOM 40 CB TRP A 3 6.461 -0.267 1.178 1.00 0.00 C ATOM 41 CG TRP A 3 5.116 0.270 0.812 1.00 0.00 C ATOM 42 CD1 TRP A 3 4.764 0.694 -0.422 1.00 0.00 C ATOM 43 CD2 TRP A 3 3.942 0.434 1.655 1.00 0.00 C ATOM 44 NE1 TRP A 3 3.448 1.120 -0.389 1.00 0.00 N ATOM 45 CE2 TRP A 3 2.898 0.978 0.870 1.00 0.00 C ATOM 46 CE3 TRP A 3 3.686 0.168 3.012 1.00 0.00 C ATOM 47 CZ2 TRP A 3 1.645 1.254 1.418 1.00 0.00 C ATOM 48 CZ3 TRP A 3 2.427 0.441 3.566 1.00 0.00 C ATOM 49 CH2 TRP A 3 1.409 0.982 2.771 1.00 0.00 C ATOM 0 H TRP A 3 7.989 1.729 1.045 1.00 0.00 H new ATOM 0 HA TRP A 3 6.168 0.715 3.063 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.149 -0.150 0.340 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.391 -1.335 1.387 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.405 0.699 -1.291 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.946 1.493 -1.195 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.465 -0.250 3.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.863 1.674 0.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.242 0.233 4.610 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.441 1.190 3.202 1.00 0.00 H new ATOM 60 N LEU A 4 7.455 -1.054 4.220 1.00 0.00 N ATOM 61 CA LEU A 4 8.234 -1.935 5.094 1.00 0.00 C ATOM 62 C LEU A 4 9.296 -2.734 4.345 1.00 0.00 C ATOM 63 O LEU A 4 10.377 -2.974 4.883 1.00 0.00 O ATOM 64 CB LEU A 4 7.301 -2.921 5.804 1.00 0.00 C ATOM 65 CG LEU A 4 6.231 -2.166 6.593 1.00 0.00 C ATOM 66 CD1 LEU A 4 4.962 -2.037 5.742 1.00 0.00 C ATOM 67 CD2 LEU A 4 5.916 -2.944 7.874 1.00 0.00 C ATOM 0 H LEU A 4 6.475 -0.972 4.489 1.00 0.00 H new ATOM 0 HA LEU A 4 8.743 -1.287 5.808 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.828 -3.576 5.072 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.877 -3.557 6.476 1.00 0.00 H new ATOM 0 HG LEU A 4 6.593 -1.170 6.848 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.200 -1.499 6.305 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.191 -1.490 4.827 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.592 -3.030 5.488 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.153 -2.413 8.444 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.550 -3.938 7.616 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.820 -3.036 8.476 1.00 0.00 H new ATOM 79 N LYS A 5 8.985 -3.184 3.133 1.00 0.00 N ATOM 80 CA LYS A 5 9.940 -3.994 2.378 1.00 0.00 C ATOM 81 C LYS A 5 10.675 -3.172 1.325 1.00 0.00 C ATOM 82 O LYS A 5 11.899 -3.250 1.217 1.00 0.00 O ATOM 83 CB LYS A 5 9.204 -5.157 1.702 1.00 0.00 C ATOM 84 CG LYS A 5 8.662 -6.116 2.773 1.00 0.00 C ATOM 85 CD LYS A 5 7.280 -5.657 3.253 1.00 0.00 C ATOM 86 CE LYS A 5 6.965 -6.321 4.598 1.00 0.00 C ATOM 87 NZ LYS A 5 7.347 -7.762 4.557 1.00 0.00 N1+ ATOM 0 H LYS A 5 8.099 -3.008 2.659 1.00 0.00 H new ATOM 0 HA LYS A 5 10.682 -4.375 3.079 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.385 -4.777 1.092 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.880 -5.688 1.032 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.596 -7.125 2.366 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.352 -6.157 3.616 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.260 -4.572 3.356 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.520 -5.921 2.517 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.506 -5.815 5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.902 -6.224 4.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.829 -8.280 5.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.109 -8.158 3.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.370 -7.855 4.722 1.00 0.00 H new ATOM 101 N LEU A 6 9.937 -2.391 0.554 1.00 0.00 N ATOM 102 CA LEU A 6 10.548 -1.576 -0.490 1.00 0.00 C ATOM 103 C LEU A 6 11.674 -0.712 0.068 1.00 0.00 C ATOM 104 O LEU A 6 12.754 -0.621 -0.522 1.00 0.00 O ATOM 105 CB LEU A 6 9.493 -0.668 -1.127 1.00 0.00 C ATOM 106 CG LEU A 6 9.139 -1.178 -2.531 1.00 0.00 C ATOM 107 CD1 LEU A 6 7.856 -2.006 -2.471 1.00 0.00 C ATOM 108 CD2 LEU A 6 8.915 0.005 -3.469 1.00 0.00 C ATOM 0 H LEU A 6 8.924 -2.302 0.627 1.00 0.00 H new ATOM 0 HA LEU A 6 10.964 -2.251 -1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.599 -0.643 -0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.869 0.354 -1.186 1.00 0.00 H new ATOM 0 HG LEU A 6 9.960 -1.793 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.608 -2.366 -3.470 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.002 -2.856 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.041 -1.387 -2.096 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.664 -0.362 -4.464 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.097 0.619 -3.092 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.824 0.605 -3.522 1.00 0.00 H new ATOM 120 N GLY A 7 11.414 -0.064 1.192 1.00 0.00 N ATOM 121 CA GLY A 7 12.404 0.817 1.803 1.00 0.00 C ATOM 122 C GLY A 7 13.710 0.092 2.115 1.00 0.00 C ATOM 123 O GLY A 7 14.789 0.677 2.014 1.00 0.00 O ATOM 0 H GLY A 7 10.532 -0.129 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.606 1.653 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.995 1.237 2.722 1.00 0.00 H new ATOM 127 N LYS A 8 13.618 -1.172 2.505 1.00 0.00 N ATOM 128 CA LYS A 8 14.812 -1.941 2.846 1.00 0.00 C ATOM 129 C LYS A 8 15.785 -1.996 1.676 1.00 0.00 C ATOM 130 O LYS A 8 16.998 -1.903 1.861 1.00 0.00 O ATOM 131 CB LYS A 8 14.422 -3.363 3.244 1.00 0.00 C ATOM 132 CG LYS A 8 13.299 -3.344 4.297 1.00 0.00 C ATOM 133 CD LYS A 8 13.484 -2.147 5.252 1.00 0.00 C ATOM 134 CE LYS A 8 12.693 -2.351 6.557 1.00 0.00 C ATOM 135 NZ LYS A 8 11.952 -3.638 6.509 1.00 0.00 N1+ ATOM 0 H LYS A 8 12.740 -1.684 2.593 1.00 0.00 H new ATOM 0 HA LYS A 8 15.302 -1.443 3.683 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.093 -3.915 2.364 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.292 -3.886 3.642 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.329 -3.278 3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.306 -4.275 4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.542 -2.021 5.481 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.152 -1.232 4.761 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.374 -2.346 7.408 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.995 -1.526 6.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.408 -3.758 7.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.302 -3.634 5.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.626 -4.423 6.409 1.00 0.00 H new ATOM 149 N LYS A 9 15.249 -2.137 0.477 1.00 0.00 N ATOM 150 CA LYS A 9 16.084 -2.198 -0.712 1.00 0.00 C ATOM 151 C LYS A 9 16.853 -0.902 -0.859 1.00 0.00 C ATOM 152 O LYS A 9 17.978 -0.883 -1.356 1.00 0.00 O ATOM 153 CB LYS A 9 15.226 -2.426 -1.955 1.00 0.00 C ATOM 154 CG LYS A 9 14.647 -3.845 -1.917 1.00 0.00 C ATOM 155 CD LYS A 9 13.338 -3.847 -1.150 1.00 0.00 C ATOM 156 CE LYS A 9 12.657 -5.202 -1.338 1.00 0.00 C ATOM 157 NZ LYS A 9 13.675 -6.293 -1.340 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.247 -2.211 0.300 1.00 0.00 H new ATOM 0 HA LYS A 9 16.781 -3.029 -0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.420 -1.693 -1.994 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.826 -2.289 -2.855 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.485 -4.208 -2.932 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.357 -4.524 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.521 -3.660 -0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.690 -3.047 -1.508 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.936 -5.369 -0.538 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.101 -5.211 -2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.205 -7.207 -1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.162 -6.312 -2.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.368 -6.122 -0.584 1.00 0.00 H new ATOM 171 N ILE A 10 16.238 0.181 -0.426 1.00 0.00 N ATOM 172 CA ILE A 10 16.876 1.481 -0.519 1.00 0.00 C ATOM 173 C ILE A 10 17.895 1.643 0.594 1.00 0.00 C ATOM 174 O ILE A 10 18.974 2.190 0.381 1.00 0.00 O ATOM 175 CB ILE A 10 15.832 2.592 -0.399 1.00 0.00 C ATOM 176 CG1 ILE A 10 14.501 2.179 -1.065 1.00 0.00 C ATOM 177 CG2 ILE A 10 16.373 3.860 -1.054 1.00 0.00 C ATOM 178 CD1 ILE A 10 14.755 1.291 -2.286 1.00 0.00 C ATOM 0 H ILE A 10 15.307 0.189 -0.010 1.00 0.00 H new ATOM 0 HA ILE A 10 17.374 1.550 -1.486 1.00 0.00 H new ATOM 0 HB ILE A 10 15.635 2.775 0.657 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.879 1.646 -0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.948 3.069 -1.366 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.633 4.656 -0.972 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.292 4.165 -0.553 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.581 3.666 -2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.803 1.013 -2.738 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.357 1.836 -3.013 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.286 0.391 -1.977 1.00 0.00 H new ATOM 190 N ILE A 11 17.557 1.156 1.778 1.00 0.00 N ATOM 191 CA ILE A 11 18.470 1.256 2.899 1.00 0.00 C ATOM 192 C ILE A 11 19.638 0.308 2.664 1.00 0.00 C ATOM 193 O ILE A 11 20.757 0.536 3.131 1.00 0.00 O ATOM 194 CB ILE A 11 17.753 0.895 4.209 1.00 0.00 C ATOM 195 CG1 ILE A 11 16.508 1.779 4.384 1.00 0.00 C ATOM 196 CG2 ILE A 11 18.696 1.112 5.396 1.00 0.00 C ATOM 197 CD1 ILE A 11 16.910 3.161 4.903 1.00 0.00 C ATOM 0 H ILE A 11 16.671 0.695 1.983 1.00 0.00 H new ATOM 0 HA ILE A 11 18.834 2.280 2.982 1.00 0.00 H new ATOM 0 HB ILE A 11 17.453 -0.152 4.169 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.986 1.878 3.432 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.814 1.309 5.081 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.181 0.854 6.322 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.576 0.479 5.282 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.003 2.157 5.431 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.019 3.778 5.023 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.411 3.057 5.865 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.586 3.634 4.191 1.00 0.00 H new ATOM 209 N ALA A 12 19.362 -0.752 1.914 1.00 0.00 N ATOM 210 CA ALA A 12 20.377 -1.735 1.591 1.00 0.00 C ATOM 211 C ALA A 12 21.226 -1.226 0.430 1.00 0.00 C ATOM 212 O ALA A 12 22.421 -1.521 0.347 1.00 0.00 O ATOM 213 CB ALA A 12 19.707 -3.054 1.197 1.00 0.00 C ATOM 0 H ALA A 12 18.442 -0.949 1.520 1.00 0.00 H new ATOM 0 HA ALA A 12 21.013 -1.899 2.461 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.471 -3.792 0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.102 -3.417 2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.069 -2.893 0.328 1.00 0.00 H new ATOM 219 N SER A 13 20.604 -0.456 -0.460 1.00 0.00 N ATOM 220 CA SER A 13 21.320 0.095 -1.608 1.00 0.00 C ATOM 221 C SER A 13 21.860 1.482 -1.268 1.00 0.00 C ATOM 222 O SER A 13 21.376 2.501 -1.776 1.00 0.00 O ATOM 223 CB SER A 13 20.387 0.168 -2.817 1.00 0.00 C ATOM 224 OG SER A 13 19.683 -1.062 -2.935 1.00 0.00 O ATOM 0 H SER A 13 19.617 -0.202 -0.410 1.00 0.00 H new ATOM 0 HA SER A 13 22.159 -0.556 -1.853 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.685 0.994 -2.701 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.960 0.362 -3.724 1.00 0.00 H new ATOM 0 HG SER A 13 18.803 -0.977 -2.513 1.00 0.00 H new ATOM 230 N LEU A 14 22.867 1.513 -0.400 1.00 0.00 N ATOM 231 CA LEU A 14 23.476 2.769 0.021 1.00 0.00 C ATOM 232 C LEU A 14 22.475 3.609 0.801 1.00 0.00 C ATOM 233 O LEU A 14 22.702 3.929 1.968 1.00 0.00 O ATOM 234 CB LEU A 14 23.972 3.561 -1.196 1.00 0.00 C ATOM 235 CG LEU A 14 25.503 3.589 -1.196 1.00 0.00 C ATOM 236 CD1 LEU A 14 26.013 4.052 -2.560 1.00 0.00 C ATOM 237 CD2 LEU A 14 26.001 4.559 -0.123 1.00 0.00 C ATOM 0 H LEU A 14 23.278 0.682 0.025 1.00 0.00 H new ATOM 0 HA LEU A 14 24.325 2.536 0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.606 3.104 -2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.579 4.577 -1.167 1.00 0.00 H new ATOM 0 HG LEU A 14 25.875 2.586 -0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 14 27.103 4.070 -2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 14 25.666 3.364 -3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 14 25.635 5.053 -2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 14 27.091 4.576 -0.126 1.00 0.00 H new ATOM 0 HD22 LEU A 14 25.622 5.559 -0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 14 25.646 4.234 0.855 1.00 0.00 H new TER 248 LEU A 14