USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 4.140 -2.502 -1.439 1.00 0.00 N ATOM 60 CA PHE A 4 3.005 -3.334 -1.751 1.00 0.00 C ATOM 61 C PHE A 4 1.778 -2.481 -1.946 1.00 0.00 C ATOM 62 O PHE A 4 1.746 -1.334 -1.515 1.00 0.00 O ATOM 63 CB PHE A 4 2.785 -4.414 -0.680 1.00 0.00 C ATOM 64 CG PHE A 4 2.732 -3.917 0.743 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.900 -3.722 1.463 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.525 -3.669 1.365 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.863 -3.291 2.767 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.485 -3.232 2.673 1.00 0.00 C ATOM 69 CZ PHE A 4 2.656 -3.044 3.370 1.00 0.00 C ATOM 0 HA PHE A 4 3.207 -3.859 -2.685 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.853 -4.934 -0.900 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.586 -5.149 -0.760 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.853 -3.912 0.992 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.603 -3.818 0.823 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.782 -3.147 3.316 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.535 -3.038 3.149 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.625 -2.701 4.394 1.00 0.00 H new ATOM 79 N ARG A 5 0.794 -3.011 -2.605 1.00 0.00 N ATOM 80 CA ARG A 5 -0.406 -2.271 -2.873 1.00 0.00 C ATOM 81 C ARG A 5 -1.508 -2.728 -1.944 1.00 0.00 C ATOM 82 O ARG A 5 -1.765 -3.938 -1.803 1.00 0.00 O ATOM 83 CB ARG A 5 -0.842 -2.466 -4.320 1.00 0.00 C ATOM 84 CG ARG A 5 -2.025 -1.601 -4.735 1.00 0.00 C ATOM 85 CD ARG A 5 -2.519 -1.975 -6.115 1.00 0.00 C ATOM 86 NE ARG A 5 -1.451 -1.938 -7.118 1.00 0.00 N ATOM 87 CZ ARG A 5 -1.622 -2.159 -8.419 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.840 -2.372 -8.911 1.00 0.00 N ATOM 89 NH2 ARG A 5 -0.572 -2.174 -9.227 1.00 0.00 N ATOM 0 H ARG A 5 0.797 -3.963 -2.971 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.206 -1.212 -2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.001 -2.248 -4.975 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.101 -3.514 -4.472 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.834 -1.716 -4.013 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.733 -0.551 -4.723 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.951 -2.975 -6.085 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.316 -1.292 -6.411 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.507 -1.727 -6.795 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.649 -2.366 -8.290 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.964 -2.541 -9.909 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.363 -2.017 -8.851 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.699 -2.343 -10.225 1.00 0.00 H new ATOM 103 N VAL A 6 -2.139 -1.793 -1.310 1.00 0.00 N ATOM 104 CA VAL A 6 -3.242 -2.075 -0.438 1.00 0.00 C ATOM 105 C VAL A 6 -4.477 -1.419 -1.017 1.00 0.00 C ATOM 106 O VAL A 6 -4.451 -0.235 -1.334 1.00 0.00 O ATOM 107 CB VAL A 6 -3.007 -1.516 0.998 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.159 -1.880 1.931 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.691 -2.008 1.570 1.00 0.00 C ATOM 0 H VAL A 6 -1.904 -0.803 -1.381 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.356 -3.156 -0.362 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.962 -0.430 0.919 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.964 -1.476 2.924 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.087 -1.460 1.544 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.249 -2.965 1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.555 -1.601 2.572 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.700 -3.097 1.618 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.871 -1.680 0.931 1.00 0.00 H new ATOM 119 N CYS A 7 -5.514 -2.176 -1.197 1.00 0.00 N ATOM 120 CA CYS A 7 -6.771 -1.638 -1.637 1.00 0.00 C ATOM 121 C CYS A 7 -7.737 -1.701 -0.486 1.00 0.00 C ATOM 122 O CYS A 7 -8.161 -2.784 -0.057 1.00 0.00 O ATOM 123 CB CYS A 7 -7.290 -2.378 -2.870 1.00 0.00 C ATOM 124 SG CYS A 7 -6.273 -2.123 -4.363 1.00 0.00 S ATOM 0 H CYS A 7 -5.517 -3.184 -1.044 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.648 -0.599 -1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.335 -3.445 -2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.309 -2.052 -3.076 1.00 0.00 H new ATOM 129 N TYR A 8 -8.048 -0.555 0.040 1.00 0.00 N ATOM 130 CA TYR A 8 -8.835 -0.449 1.223 1.00 0.00 C ATOM 131 C TYR A 8 -10.008 0.477 0.963 1.00 0.00 C ATOM 132 O TYR A 8 -9.814 1.672 0.738 1.00 0.00 O ATOM 133 CB TYR A 8 -7.936 0.116 2.334 1.00 0.00 C ATOM 134 CG TYR A 8 -8.449 -0.056 3.745 1.00 0.00 C ATOM 135 CD1 TYR A 8 -9.067 0.975 4.433 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.289 -1.262 4.392 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.506 0.793 5.733 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.723 -1.452 5.676 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.329 -0.427 6.345 1.00 0.00 C ATOM 140 OH TYR A 8 -9.757 -0.617 7.627 1.00 0.00 O ATOM 0 H TYR A 8 -7.757 0.342 -0.348 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.227 -1.421 1.523 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.958 -0.361 2.262 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.786 1.180 2.149 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.208 1.931 3.950 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.809 -2.078 3.873 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.984 1.603 6.264 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.587 -2.409 6.158 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.556 -1.534 7.906 1.00 0.00 H new ATOM 150 N ARG A 9 -11.214 -0.094 0.907 1.00 0.00 N ATOM 151 CA ARG A 9 -12.476 0.664 0.748 1.00 0.00 C ATOM 152 C ARG A 9 -12.542 1.372 -0.614 1.00 0.00 C ATOM 153 O ARG A 9 -13.264 2.353 -0.791 1.00 0.00 O ATOM 154 CB ARG A 9 -12.642 1.685 1.894 1.00 0.00 C ATOM 155 CG ARG A 9 -12.664 1.063 3.284 1.00 0.00 C ATOM 156 CD ARG A 9 -12.700 2.126 4.368 1.00 0.00 C ATOM 157 NE ARG A 9 -13.915 2.940 4.311 1.00 0.00 N ATOM 158 CZ ARG A 9 -14.073 4.138 4.883 1.00 0.00 C ATOM 159 NH1 ARG A 9 -13.069 4.713 5.545 1.00 0.00 N ATOM 160 NH2 ARG A 9 -15.233 4.762 4.770 1.00 0.00 N ATOM 0 H ARG A 9 -11.352 -1.103 0.970 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.298 -0.051 0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.827 2.407 1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.568 2.239 1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.535 0.414 3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.783 0.436 3.417 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.632 1.647 5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.828 2.772 4.268 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.707 2.562 3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.169 4.239 5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.201 5.627 5.978 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.997 4.329 4.250 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.364 5.676 5.202 1.00 0.00 H new ATOM 174 N GLY A 10 -11.825 0.849 -1.573 1.00 0.00 N ATOM 175 CA GLY A 10 -11.798 1.438 -2.893 1.00 0.00 C ATOM 176 C GLY A 10 -10.558 2.274 -3.106 1.00 0.00 C ATOM 177 O GLY A 10 -10.268 2.714 -4.227 1.00 0.00 O ATOM 0 H GLY A 10 -11.249 0.014 -1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.839 0.649 -3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.683 2.058 -3.033 1.00 0.00 H new ATOM 181 N ILE A 11 -9.830 2.507 -2.045 1.00 0.00 N ATOM 182 CA ILE A 11 -8.624 3.280 -2.117 1.00 0.00 C ATOM 183 C ILE A 11 -7.434 2.341 -2.227 1.00 0.00 C ATOM 184 O ILE A 11 -7.099 1.635 -1.274 1.00 0.00 O ATOM 185 CB ILE A 11 -8.450 4.184 -0.863 1.00 0.00 C ATOM 186 CG1 ILE A 11 -9.701 5.062 -0.633 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.200 5.058 -0.993 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.007 6.048 -1.752 1.00 0.00 C ATOM 0 H ILE A 11 -10.058 2.166 -1.111 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.684 3.924 -2.994 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.328 3.533 0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.564 4.410 -0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.571 5.618 0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.098 5.682 -0.105 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.320 4.422 -1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.290 5.693 -1.874 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.901 6.618 -1.500 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.165 6.729 -1.877 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.174 5.503 -2.681 1.00 0.00 H new ATOM 200 N CYS A 12 -6.841 2.305 -3.376 1.00 0.00 N ATOM 201 CA CYS A 12 -5.667 1.513 -3.606 1.00 0.00 C ATOM 202 C CYS A 12 -4.463 2.403 -3.518 1.00 0.00 C ATOM 203 O CYS A 12 -4.367 3.424 -4.221 1.00 0.00 O ATOM 204 CB CYS A 12 -5.708 0.811 -4.970 1.00 0.00 C ATOM 205 SG CYS A 12 -7.044 -0.417 -5.167 1.00 0.00 S ATOM 0 H CYS A 12 -7.158 2.828 -4.192 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.619 0.733 -2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.813 1.567 -5.748 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.752 0.315 -5.135 1.00 0.00 H new ATOM 210 N TYR A 13 -3.581 2.068 -2.645 1.00 0.00 N ATOM 211 CA TYR A 13 -2.399 2.830 -2.444 1.00 0.00 C ATOM 212 C TYR A 13 -1.209 1.934 -2.320 1.00 0.00 C ATOM 213 O TYR A 13 -1.335 0.765 -1.944 1.00 0.00 O ATOM 214 CB TYR A 13 -2.528 3.737 -1.208 1.00 0.00 C ATOM 215 CG TYR A 13 -2.896 3.024 0.083 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.921 2.496 0.924 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.222 2.905 0.464 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.270 1.873 2.106 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.577 2.283 1.631 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.604 1.770 2.452 1.00 0.00 C ATOM 221 OH TYR A 13 -3.960 1.164 3.628 1.00 0.00 O ATOM 0 H TYR A 13 -3.660 1.248 -2.043 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.259 3.469 -3.316 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.582 4.258 -1.059 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.282 4.497 -1.412 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.880 2.574 0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.993 3.312 -0.173 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.507 1.470 2.755 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.618 2.196 1.904 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.936 1.176 3.720 1.00 0.00 H new ATOM 231 N ARG A 14 -0.083 2.456 -2.666 1.00 0.00 N ATOM 232 CA ARG A 14 1.152 1.754 -2.500 1.00 0.00 C ATOM 233 C ARG A 14 1.695 2.085 -1.115 1.00 0.00 C ATOM 234 O ARG A 14 1.633 3.241 -0.670 1.00 0.00 O ATOM 235 CB ARG A 14 2.160 2.149 -3.599 1.00 0.00 C ATOM 236 CG ARG A 14 2.519 3.624 -3.585 1.00 0.00 C ATOM 237 CD ARG A 14 3.484 4.016 -4.676 1.00 0.00 C ATOM 238 NE ARG A 14 3.831 5.433 -4.546 1.00 0.00 N ATOM 239 CZ ARG A 14 4.618 6.135 -5.367 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.082 5.596 -6.492 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.917 7.391 -5.065 1.00 0.00 N ATOM 0 H ARG A 14 0.012 3.386 -3.074 1.00 0.00 H new ATOM 0 HA ARG A 14 0.989 0.680 -2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.069 1.560 -3.477 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.743 1.893 -4.573 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.608 4.213 -3.687 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.954 3.875 -2.618 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.384 3.405 -4.615 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.038 3.830 -5.653 1.00 0.00 H new ATOM 0 HE ARG A 14 3.433 5.933 -3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.838 4.636 -6.736 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.682 6.143 -7.110 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.547 7.813 -4.213 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.517 7.936 -5.685 1.00 0.00 H new ATOM 255 N LYS A 15 2.145 1.099 -0.422 1.00 0.00 N ATOM 256 CA LYS A 15 2.714 1.292 0.872 1.00 0.00 C ATOM 257 C LYS A 15 4.133 0.764 0.842 1.00 0.00 C ATOM 258 O LYS A 15 4.363 -0.419 0.579 1.00 0.00 O ATOM 259 CB LYS A 15 1.869 0.589 1.936 1.00 0.00 C ATOM 260 CG LYS A 15 2.268 0.913 3.365 1.00 0.00 C ATOM 261 CD LYS A 15 1.335 0.248 4.357 1.00 0.00 C ATOM 262 CE LYS A 15 1.672 0.640 5.782 1.00 0.00 C ATOM 263 NZ LYS A 15 0.783 -0.012 6.763 1.00 0.00 N ATOM 0 H LYS A 15 2.130 0.129 -0.736 1.00 0.00 H new ATOM 0 HA LYS A 15 2.730 2.351 1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.824 0.862 1.792 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.940 -0.488 1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.291 0.581 3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.253 1.993 3.514 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.305 0.528 4.135 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.400 -0.835 4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.706 0.371 5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.595 1.722 5.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.049 0.284 7.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.202 0.264 6.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.874 -1.045 6.682 1.00 0.00 H new