USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.978 6.139 -6.638 1.00 0.00 N ATOM 2 CA GLY A 1 1.057 5.442 -5.324 1.00 0.00 C ATOM 3 C GLY A 1 -0.034 4.373 -5.248 1.00 0.00 C ATOM 4 O GLY A 1 -1.207 4.659 -5.375 1.00 0.00 O ATOM 0 H1 GLY A 1 1.720 6.866 -6.690 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.114 5.450 -7.405 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.045 6.588 -6.737 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.039 4.984 -5.201 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.936 6.159 -4.512 1.00 0.00 H new ATOM 8 N CYS A 2 0.344 3.141 -5.045 1.00 0.00 N ATOM 9 CA CYS A 2 -0.666 2.054 -4.964 1.00 0.00 C ATOM 10 C CYS A 2 -0.683 1.445 -3.558 1.00 0.00 C ATOM 11 O CYS A 2 -1.599 0.738 -3.189 1.00 0.00 O ATOM 12 CB CYS A 2 -0.214 1.021 -5.995 1.00 0.00 C ATOM 13 SG CYS A 2 1.514 0.567 -5.697 1.00 0.00 S ATOM 0 H CYS A 2 1.312 2.842 -4.932 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.676 2.412 -5.161 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.847 0.135 -5.937 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.324 1.426 -7.001 1.00 0.00 H new ATOM 18 N CYS A 3 0.324 1.715 -2.772 1.00 0.00 N ATOM 19 CA CYS A 3 0.364 1.152 -1.390 1.00 0.00 C ATOM 20 C CYS A 3 -0.952 1.440 -0.663 1.00 0.00 C ATOM 21 O CYS A 3 -1.315 0.763 0.279 1.00 0.00 O ATOM 22 CB CYS A 3 1.524 1.870 -0.701 1.00 0.00 C ATOM 23 SG CYS A 3 2.425 0.697 0.341 1.00 0.00 S ATOM 0 H CYS A 3 1.120 2.300 -3.026 1.00 0.00 H new ATOM 0 HA CYS A 3 0.497 0.070 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.194 2.300 -1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.147 2.695 -0.097 1.00 0.00 H new ATOM 28 N SER A 4 -1.669 2.443 -1.093 1.00 0.00 N ATOM 29 CA SER A 4 -2.961 2.779 -0.427 1.00 0.00 C ATOM 30 C SER A 4 -3.947 1.611 -0.553 1.00 0.00 C ATOM 31 O SER A 4 -4.717 1.339 0.347 1.00 0.00 O ATOM 32 CB SER A 4 -3.481 4.006 -1.175 1.00 0.00 C ATOM 33 OG SER A 4 -3.999 4.942 -0.239 1.00 0.00 O ATOM 0 H SER A 4 -1.416 3.045 -1.877 1.00 0.00 H new ATOM 0 HA SER A 4 -2.838 2.972 0.639 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.677 4.461 -1.754 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.257 3.713 -1.882 1.00 0.00 H new ATOM 0 HG SER A 4 -4.332 5.731 -0.715 1.00 0.00 H new ATOM 39 N GLU A 5 -3.930 0.920 -1.660 1.00 0.00 N ATOM 40 CA GLU A 5 -4.868 -0.227 -1.836 1.00 0.00 C ATOM 41 C GLU A 5 -4.309 -1.479 -1.153 1.00 0.00 C ATOM 42 O GLU A 5 -3.134 -1.550 -0.851 1.00 0.00 O ATOM 43 CB GLU A 5 -4.962 -0.436 -3.347 1.00 0.00 C ATOM 44 CG GLU A 5 -6.376 -0.097 -3.821 1.00 0.00 C ATOM 45 CD GLU A 5 -6.934 -1.256 -4.650 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.176 -2.162 -4.954 1.00 0.00 O ATOM 47 OE2 GLU A 5 -8.111 -1.219 -4.966 1.00 0.00 O ATOM 0 H GLU A 5 -3.309 1.099 -2.449 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.844 -0.033 -1.391 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.235 0.195 -3.858 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.721 -1.469 -3.598 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.022 0.093 -2.964 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.361 0.815 -4.417 1.00 0.00 H new ATOM 54 N PRO A 6 -5.179 -2.426 -0.929 1.00 0.00 N ATOM 55 CA PRO A 6 -4.777 -3.690 -0.269 1.00 0.00 C ATOM 56 C PRO A 6 -4.002 -4.583 -1.243 1.00 0.00 C ATOM 57 O PRO A 6 -3.509 -5.632 -0.879 1.00 0.00 O ATOM 58 CB PRO A 6 -6.106 -4.331 0.119 1.00 0.00 C ATOM 59 CG PRO A 6 -7.110 -3.761 -0.834 1.00 0.00 C ATOM 60 CD PRO A 6 -6.606 -2.405 -1.265 1.00 0.00 C ATOM 0 HA PRO A 6 -4.119 -3.535 0.586 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.058 -5.417 0.037 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.368 -4.100 1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.235 -4.416 -1.696 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.086 -3.673 -0.356 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.761 -2.243 -2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.126 -1.602 -0.742 1.00 0.00 H new ATOM 68 N ARG A 7 -3.890 -4.178 -2.480 1.00 0.00 N ATOM 69 CA ARG A 7 -3.148 -5.006 -3.471 1.00 0.00 C ATOM 70 C ARG A 7 -1.660 -4.645 -3.455 1.00 0.00 C ATOM 71 O ARG A 7 -0.803 -5.505 -3.416 1.00 0.00 O ATOM 72 CB ARG A 7 -3.769 -4.654 -4.823 1.00 0.00 C ATOM 73 CG ARG A 7 -3.397 -5.729 -5.843 1.00 0.00 C ATOM 74 CD ARG A 7 -3.161 -5.080 -7.210 1.00 0.00 C ATOM 75 NE ARG A 7 -2.220 -5.995 -7.915 1.00 0.00 N ATOM 76 CZ ARG A 7 -2.084 -5.923 -9.213 1.00 0.00 C ATOM 77 NH1 ARG A 7 -2.772 -5.051 -9.898 1.00 0.00 N ATOM 78 NH2 ARG A 7 -1.257 -6.726 -9.825 1.00 0.00 N ATOM 0 H ARG A 7 -4.281 -3.310 -2.846 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.218 -6.072 -3.254 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.853 -4.583 -4.731 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.413 -3.680 -5.158 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.500 -6.256 -5.520 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.194 -6.469 -5.913 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.095 -4.972 -7.762 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.736 -4.082 -7.105 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.681 -6.679 -7.384 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.418 -4.423 -9.421 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.663 -4.998 -10.911 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.719 -7.408 -9.290 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.149 -6.672 -10.838 1.00 0.00 H new ATOM 92 N CYS A 8 -1.348 -3.378 -3.489 1.00 0.00 N ATOM 93 CA CYS A 8 0.084 -2.958 -3.479 1.00 0.00 C ATOM 94 C CYS A 8 0.614 -2.913 -2.042 1.00 0.00 C ATOM 95 O CYS A 8 1.152 -1.918 -1.600 1.00 0.00 O ATOM 96 CB CYS A 8 0.084 -1.557 -4.091 1.00 0.00 C ATOM 97 SG CYS A 8 1.446 -1.407 -5.273 1.00 0.00 S ATOM 0 H CYS A 8 -2.023 -2.614 -3.523 1.00 0.00 H new ATOM 0 HA CYS A 8 0.722 -3.649 -4.031 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.866 -1.368 -4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.186 -0.807 -3.307 1.00 0.00 H new ATOM 102 N ARG A 9 0.459 -3.980 -1.310 1.00 0.00 N ATOM 103 CA ARG A 9 0.943 -4.000 0.097 1.00 0.00 C ATOM 104 C ARG A 9 2.440 -3.662 0.164 1.00 0.00 C ATOM 105 O ARG A 9 2.818 -2.516 0.303 1.00 0.00 O ATOM 106 CB ARG A 9 0.679 -5.428 0.572 1.00 0.00 C ATOM 107 CG ARG A 9 1.113 -5.564 2.028 1.00 0.00 C ATOM 108 CD ARG A 9 1.263 -7.044 2.384 1.00 0.00 C ATOM 109 NE ARG A 9 -0.096 -7.626 2.190 1.00 0.00 N ATOM 110 CZ ARG A 9 -1.026 -7.449 3.093 1.00 0.00 C ATOM 111 NH1 ARG A 9 -0.772 -6.761 4.174 1.00 0.00 N ATOM 112 NH2 ARG A 9 -2.214 -7.957 2.912 1.00 0.00 N ATOM 0 H ARG A 9 0.016 -4.842 -1.627 1.00 0.00 H new ATOM 0 HA ARG A 9 0.440 -3.260 0.720 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.380 -5.667 0.473 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.225 -6.137 -0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.058 -5.044 2.186 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.378 -5.095 2.682 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.997 -7.532 1.743 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.604 -7.170 3.412 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.302 -8.165 1.349 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.155 -6.359 4.317 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.500 -6.626 4.875 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.417 -8.491 2.067 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.940 -7.820 3.615 1.00 0.00 H new ATOM 126 N TYR A 10 3.291 -4.648 0.079 1.00 0.00 N ATOM 127 CA TYR A 10 4.759 -4.383 0.150 1.00 0.00 C ATOM 128 C TYR A 10 5.335 -4.129 -1.248 1.00 0.00 C ATOM 129 O TYR A 10 6.511 -3.858 -1.403 1.00 0.00 O ATOM 130 CB TYR A 10 5.356 -5.664 0.739 1.00 0.00 C ATOM 131 CG TYR A 10 5.203 -5.681 2.239 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.394 -4.738 2.884 1.00 0.00 C ATOM 133 CD2 TYR A 10 5.873 -6.655 2.983 1.00 0.00 C ATOM 134 CE1 TYR A 10 4.257 -4.773 4.276 1.00 0.00 C ATOM 135 CE2 TYR A 10 5.738 -6.689 4.372 1.00 0.00 C ATOM 136 CZ TYR A 10 4.928 -5.749 5.022 1.00 0.00 C ATOM 137 OH TYR A 10 4.794 -5.784 6.395 1.00 0.00 O ATOM 0 H TYR A 10 3.034 -5.628 -0.037 1.00 0.00 H new ATOM 0 HA TYR A 10 4.985 -3.500 0.748 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.861 -6.534 0.308 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.411 -5.735 0.475 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.877 -3.985 2.308 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.496 -7.382 2.483 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.633 -4.046 4.775 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.259 -7.441 4.946 1.00 0.00 H new ATOM 0 HH TYR A 10 5.325 -6.524 6.757 1.00 0.00 H new ATOM 147 N ARG A 11 4.527 -4.225 -2.266 1.00 0.00 N ATOM 148 CA ARG A 11 5.042 -4.000 -3.651 1.00 0.00 C ATOM 149 C ARG A 11 5.050 -2.508 -3.996 1.00 0.00 C ATOM 150 O ARG A 11 5.554 -2.106 -5.027 1.00 0.00 O ATOM 151 CB ARG A 11 4.072 -4.754 -4.561 1.00 0.00 C ATOM 152 CG ARG A 11 4.069 -6.236 -4.183 1.00 0.00 C ATOM 153 CD ARG A 11 5.450 -6.834 -4.461 1.00 0.00 C ATOM 154 NE ARG A 11 5.812 -7.563 -3.213 1.00 0.00 N ATOM 155 CZ ARG A 11 5.243 -8.705 -2.933 1.00 0.00 C ATOM 156 NH1 ARG A 11 4.349 -9.209 -3.741 1.00 0.00 N ATOM 157 NH2 ARG A 11 5.569 -9.344 -1.844 1.00 0.00 N ATOM 0 H ARG A 11 3.534 -4.449 -2.202 1.00 0.00 H new ATOM 0 HA ARG A 11 6.069 -4.349 -3.763 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.068 -4.340 -4.463 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.366 -4.634 -5.604 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.815 -6.353 -3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.309 -6.767 -4.755 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.424 -7.507 -5.318 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.178 -6.056 -4.689 1.00 0.00 H new ATOM 0 HE ARG A 11 6.505 -7.170 -2.576 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.093 -8.711 -4.593 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.907 -10.101 -3.520 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.267 -8.952 -1.212 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.126 -10.236 -1.624 1.00 0.00 H new ATOM 171 N CYS A 12 4.501 -1.683 -3.149 1.00 0.00 N ATOM 172 CA CYS A 12 4.485 -0.220 -3.442 1.00 0.00 C ATOM 173 C CYS A 12 5.866 0.386 -3.176 1.00 0.00 C ATOM 174 O CYS A 12 6.002 1.341 -2.435 1.00 0.00 O ATOM 175 CB CYS A 12 3.447 0.365 -2.484 1.00 0.00 C ATOM 176 SG CYS A 12 4.020 0.165 -0.779 1.00 0.00 S ATOM 0 H CYS A 12 4.064 -1.956 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 12 4.241 -0.009 -4.483 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.288 1.421 -2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.489 -0.137 -2.618 1.00 0.00 H new ATOM 181 N ARG A 13 6.890 -0.158 -3.778 1.00 0.00 N ATOM 182 CA ARG A 13 8.260 0.381 -3.569 1.00 0.00 C ATOM 183 C ARG A 13 8.462 0.739 -2.090 1.00 0.00 C ATOM 184 O ARG A 13 8.846 -0.089 -1.288 1.00 0.00 O ATOM 185 CB ARG A 13 8.323 1.620 -4.475 1.00 0.00 C ATOM 186 CG ARG A 13 9.261 2.666 -3.877 1.00 0.00 C ATOM 187 CD ARG A 13 10.700 2.143 -3.901 1.00 0.00 C ATOM 188 NE ARG A 13 11.534 3.343 -4.191 1.00 0.00 N ATOM 189 CZ ARG A 13 12.830 3.299 -4.033 1.00 0.00 C ATOM 190 NH1 ARG A 13 13.405 2.203 -3.616 1.00 0.00 N ATOM 191 NH2 ARG A 13 13.552 4.354 -4.290 1.00 0.00 N ATOM 0 H ARG A 13 6.833 -0.957 -4.409 1.00 0.00 H new ATOM 0 HA ARG A 13 9.048 -0.331 -3.814 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.670 1.335 -5.468 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.325 2.042 -4.595 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.192 3.596 -4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.963 2.893 -2.853 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.973 1.692 -2.947 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.830 1.376 -4.665 1.00 0.00 H new ATOM 0 HE ARG A 13 11.091 4.203 -4.514 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.842 1.377 -3.412 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.417 2.173 -3.494 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.105 5.212 -4.614 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.564 4.322 -4.167 1.00 0.00 H new TER 205 ARG A 13