USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 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 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N GLY A 2 -4.655 7.805 -5.035 1.00 0.00 N ATOM 8 CA GLY A 2 -3.363 7.302 -4.579 1.00 0.00 C ATOM 9 C GLY A 2 -3.541 6.096 -3.667 1.00 0.00 C ATOM 10 O GLY A 2 -4.658 5.750 -3.290 1.00 0.00 O ATOM 0 HA2 GLY A 2 -2.752 7.026 -5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.829 8.089 -4.047 1.00 0.00 H new ATOM 14 N CYS A 3 -2.431 5.453 -3.318 1.00 0.00 N ATOM 15 CA CYS A 3 -2.489 4.282 -2.453 1.00 0.00 C ATOM 16 C CYS A 3 -3.008 4.664 -1.059 1.00 0.00 C ATOM 17 O CYS A 3 -2.503 5.607 -0.450 1.00 0.00 O ATOM 18 CB CYS A 3 -1.105 3.646 -2.321 1.00 0.00 C ATOM 19 SG CYS A 3 -1.255 2.125 -1.361 1.00 0.00 S ATOM 0 H CYS A 3 -1.493 5.719 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.174 3.564 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.692 3.431 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.418 4.336 -1.831 1.00 0.00 H new ATOM 24 N PRO A 4 -4.001 3.965 -0.539 1.00 0.00 N ATOM 25 CA PRO A 4 -4.568 4.271 0.810 1.00 0.00 C ATOM 26 C PRO A 4 -3.599 3.917 1.934 1.00 0.00 C ATOM 27 O PRO A 4 -3.663 4.479 3.028 1.00 0.00 O ATOM 28 CB PRO A 4 -5.832 3.411 0.880 1.00 0.00 C ATOM 29 CG PRO A 4 -5.571 2.266 -0.038 1.00 0.00 C ATOM 30 CD PRO A 4 -4.685 2.810 -1.156 1.00 0.00 C ATOM 0 HA PRO A 4 -4.769 5.335 0.938 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.019 3.067 1.897 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.711 3.975 0.568 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.076 1.450 0.489 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.503 1.868 -0.439 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.972 2.061 -1.501 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.275 3.111 -2.022 1.00 0.00 H new ATOM 38 N CYS A 5 -2.700 2.980 1.650 1.00 0.00 N ATOM 39 CA CYS A 5 -1.714 2.548 2.636 1.00 0.00 C ATOM 40 C CYS A 5 -0.572 3.550 2.747 1.00 0.00 C ATOM 41 O CYS A 5 0.038 3.927 1.748 1.00 0.00 O ATOM 42 CB CYS A 5 -1.143 1.186 2.239 1.00 0.00 C ATOM 43 SG CYS A 5 -2.063 -0.131 3.072 1.00 0.00 S ATOM 0 H CYS A 5 -2.633 2.506 0.749 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.215 2.477 3.601 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.204 1.057 1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.088 1.131 2.508 1.00 0.00 H new ATOM 48 N ILE A 6 -0.280 3.968 3.976 1.00 0.00 N ATOM 49 CA ILE A 6 0.800 4.918 4.215 1.00 0.00 C ATOM 50 C ILE A 6 2.137 4.321 3.792 1.00 0.00 C ATOM 51 O ILE A 6 2.935 4.976 3.125 1.00 0.00 O ATOM 52 CB ILE A 6 0.849 5.294 5.695 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.409 6.084 6.048 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.083 6.157 5.962 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.497 6.254 7.565 1.00 0.00 C ATOM 0 H ILE A 6 -0.773 3.666 4.816 1.00 0.00 H new ATOM 0 HA ILE A 6 0.611 5.813 3.623 1.00 0.00 H new ATOM 0 HB ILE A 6 0.902 4.391 6.303 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.386 7.060 5.563 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.293 5.565 5.678 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.118 6.425 7.018 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.981 5.598 5.700 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.030 7.063 5.359 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.395 6.818 7.816 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.540 5.273 8.039 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.381 6.792 7.922 1.00 0.00 H new ATOM 67 N TRP A 7 2.377 3.070 4.177 1.00 0.00 N ATOM 68 CA TRP A 7 3.623 2.401 3.821 1.00 0.00 C ATOM 69 C TRP A 7 3.355 1.325 2.762 1.00 0.00 C ATOM 70 O TRP A 7 2.724 0.308 3.059 1.00 0.00 O ATOM 71 CB TRP A 7 4.252 1.766 5.059 1.00 0.00 C ATOM 72 CG TRP A 7 4.526 2.830 6.071 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.642 3.254 7.003 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.741 3.611 6.271 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.235 4.246 7.761 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.527 4.502 7.350 1.00 0.00 C ATOM 77 CE3 TRP A 7 6.995 3.633 5.631 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.519 5.384 7.777 1.00 0.00 C ATOM 79 CZ3 TRP A 7 7.997 4.522 6.059 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.760 5.395 7.130 1.00 0.00 C ATOM 0 H TRP A 7 1.732 2.505 4.730 1.00 0.00 H new ATOM 0 HA TRP A 7 4.314 3.139 3.413 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.583 1.014 5.477 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.177 1.256 4.791 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.638 2.879 7.133 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.773 4.730 8.531 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.188 2.963 4.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.331 6.055 8.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.955 4.532 5.560 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.534 6.075 7.455 1.00 0.00 H new ATOM 91 N PRO A 8 3.799 1.520 1.537 1.00 0.00 N ATOM 92 CA PRO A 8 3.567 0.532 0.441 1.00 0.00 C ATOM 93 C PRO A 8 4.315 -0.782 0.668 1.00 0.00 C ATOM 94 O PRO A 8 3.932 -1.824 0.134 1.00 0.00 O ATOM 95 CB PRO A 8 4.056 1.264 -0.817 1.00 0.00 C ATOM 96 CG PRO A 8 5.046 2.262 -0.330 1.00 0.00 C ATOM 97 CD PRO A 8 4.568 2.685 1.054 1.00 0.00 C ATOM 0 HA PRO A 8 2.522 0.230 0.373 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.512 0.570 -1.524 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.230 1.750 -1.335 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.045 1.829 -0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.101 3.118 -1.003 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.406 2.912 1.714 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.948 3.580 1.006 1.00 0.00 H new ATOM 105 N GLU A 9 5.372 -0.735 1.467 1.00 0.00 N ATOM 106 CA GLU A 9 6.144 -1.934 1.757 1.00 0.00 C ATOM 107 C GLU A 9 5.365 -2.866 2.690 1.00 0.00 C ATOM 108 O GLU A 9 5.651 -4.060 2.770 1.00 0.00 O ATOM 109 CB GLU A 9 7.477 -1.549 2.396 1.00 0.00 C ATOM 110 CG GLU A 9 7.243 -1.076 3.830 1.00 0.00 C ATOM 111 CD GLU A 9 8.518 -0.449 4.383 1.00 0.00 C ATOM 112 OE1 GLU A 9 8.939 0.562 3.846 1.00 0.00 O ATOM 113 OE2 GLU A 9 9.057 -0.991 5.334 1.00 0.00 O ATOM 0 H GLU A 9 5.712 0.112 1.922 1.00 0.00 H new ATOM 0 HA GLU A 9 6.332 -2.462 0.822 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.154 -2.403 2.390 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.955 -0.760 1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.430 -0.350 3.855 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.940 -1.916 4.455 1.00 0.00 H new ATOM 120 N LEU A 10 4.379 -2.312 3.394 1.00 0.00 N ATOM 121 CA LEU A 10 3.567 -3.107 4.313 1.00 0.00 C ATOM 122 C LEU A 10 2.224 -3.481 3.677 1.00 0.00 C ATOM 123 O LEU A 10 1.429 -4.209 4.272 1.00 0.00 O ATOM 124 CB LEU A 10 3.324 -2.312 5.600 1.00 0.00 C ATOM 125 CG LEU A 10 4.667 -1.926 6.228 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.426 -1.059 7.465 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.430 -3.190 6.637 1.00 0.00 C ATOM 0 H LEU A 10 4.125 -1.325 3.347 1.00 0.00 H new ATOM 0 HA LEU A 10 4.105 -4.027 4.542 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.743 -1.416 5.382 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.741 -2.907 6.302 1.00 0.00 H new ATOM 0 HG LEU A 10 5.254 -1.367 5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.383 -0.786 7.910 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.889 -0.156 7.177 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.835 -1.617 8.191 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.384 -2.911 7.083 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.841 -3.752 7.362 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.608 -3.808 5.757 1.00 0.00 H new ATOM 139 N CYS A 11 1.979 -2.983 2.465 1.00 0.00 N ATOM 140 CA CYS A 11 0.733 -3.271 1.760 1.00 0.00 C ATOM 141 C CYS A 11 1.017 -3.758 0.340 1.00 0.00 C ATOM 142 O CYS A 11 0.722 -3.071 -0.637 1.00 0.00 O ATOM 143 CB CYS A 11 -0.135 -2.012 1.708 1.00 0.00 C ATOM 144 SG CYS A 11 -0.669 -1.561 3.377 1.00 0.00 S ATOM 0 H CYS A 11 2.625 -2.381 1.954 1.00 0.00 H new ATOM 0 HA CYS A 11 0.204 -4.057 2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.427 -1.191 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.004 -2.185 1.073 1.00 0.00 H new ATOM 149 N PRO A 12 1.578 -4.930 0.217 1.00 0.00 N ATOM 150 CA PRO A 12 1.913 -5.540 -1.105 1.00 0.00 C ATOM 151 C PRO A 12 0.663 -5.923 -1.895 1.00 0.00 C ATOM 152 O PRO A 12 0.702 -6.051 -3.119 1.00 0.00 O ATOM 153 CB PRO A 12 2.731 -6.780 -0.737 1.00 0.00 C ATOM 154 CG PRO A 12 2.320 -7.127 0.654 1.00 0.00 C ATOM 155 CD PRO A 12 1.947 -5.806 1.334 1.00 0.00 C ATOM 0 HA PRO A 12 2.452 -4.847 -1.751 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.528 -7.602 -1.423 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.800 -6.576 -0.791 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.474 -7.814 0.649 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.131 -7.623 1.187 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.120 -5.935 2.032 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.783 -5.399 1.903 1.00 0.00 H new ATOM 163 N TRP A 13 -0.441 -6.099 -1.179 1.00 0.00 N ATOM 164 CA TRP A 13 -1.707 -6.468 -1.806 1.00 0.00 C ATOM 165 C TRP A 13 -2.392 -5.254 -2.440 1.00 0.00 C ATOM 166 O TRP A 13 -3.497 -5.369 -2.967 1.00 0.00 O ATOM 167 CB TRP A 13 -2.645 -7.121 -0.779 1.00 0.00 C ATOM 168 CG TRP A 13 -2.629 -6.340 0.496 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.343 -5.224 0.732 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.874 -6.609 1.713 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.053 -4.765 2.004 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.161 -5.591 2.653 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.973 -7.624 2.088 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.572 -5.576 3.918 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.384 -7.615 3.362 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.683 -6.593 4.275 1.00 0.00 C ATOM 0 H TRP A 13 -0.487 -5.993 -0.166 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.486 -7.185 -2.596 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.659 -7.164 -1.176 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.333 -8.148 -0.590 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.031 -4.762 0.040 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.451 -3.919 2.412 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.734 -8.414 1.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.802 -4.784 4.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.304 -8.400 3.641 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.226 -6.592 5.254 1.00 0.00 H new ATOM 187 N ILE A 14 -1.737 -4.094 -2.393 1.00 0.00 N ATOM 188 CA ILE A 14 -2.314 -2.886 -2.977 1.00 0.00 C ATOM 189 C ILE A 14 -1.542 -2.484 -4.235 1.00 0.00 C ATOM 190 O ILE A 14 -0.369 -2.108 -4.166 1.00 0.00 O ATOM 191 CB ILE A 14 -2.255 -1.747 -1.964 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.927 -2.168 -0.651 1.00 0.00 C ATOM 193 CG2 ILE A 14 -2.955 -0.515 -2.528 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.416 -2.459 -0.867 1.00 0.00 C ATOM 0 H ILE A 14 -0.821 -3.967 -1.963 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.351 -3.088 -3.244 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.210 -1.509 -1.765 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.433 -3.055 -0.253 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.811 -1.378 0.091 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.909 0.295 -1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.460 -0.204 -3.448 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.997 -0.754 -2.740 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.870 -2.755 0.079 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.911 -1.563 -1.242 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.528 -3.266 -1.592 1.00 0.00 H new ATOM 206 N ARG A 15 -2.213 -2.555 -5.379 1.00 0.00 N ATOM 207 CA ARG A 15 -1.593 -2.201 -6.652 1.00 0.00 C ATOM 208 C ARG A 15 -1.140 -0.748 -6.643 1.00 0.00 C ATOM 209 O ARG A 15 -0.154 -0.388 -7.283 1.00 0.00 O ATOM 210 CB ARG A 15 -2.599 -2.422 -7.783 1.00 0.00 C ATOM 211 CG ARG A 15 -3.756 -1.429 -7.642 1.00 0.00 C ATOM 212 CD ARG A 15 -4.787 -1.681 -8.741 1.00 0.00 C ATOM 213 NE ARG A 15 -4.218 -1.368 -10.045 1.00 0.00 N ATOM 214 CZ ARG A 15 -4.889 -1.602 -11.176 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.087 -2.128 -11.145 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.349 -1.299 -12.323 1.00 0.00 N ATOM 0 H ARG A 15 -3.185 -2.854 -5.452 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.719 -2.833 -6.807 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.110 -2.292 -8.749 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.977 -3.444 -7.752 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.221 -1.535 -6.662 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.382 -0.408 -7.708 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.108 -2.722 -8.717 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.673 -1.070 -8.566 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.284 -0.960 -10.096 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.518 -2.364 -10.251 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.590 -2.302 -12.015 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.417 -0.885 -12.355 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.858 -1.476 -13.189 1.00 0.00 H new ATOM 230 N SER A 16 -1.869 0.079 -5.911 1.00 0.00 N ATOM 231 CA SER A 16 -1.541 1.491 -5.819 1.00 0.00 C ATOM 232 C SER A 16 -0.186 1.681 -5.141 1.00 0.00 C ATOM 233 O SER A 16 0.587 2.564 -5.513 1.00 0.00 O ATOM 234 CB SER A 16 -2.621 2.228 -5.033 1.00 0.00 C ATOM 235 OG SER A 16 -3.855 2.144 -5.736 1.00 0.00 O ATOM 0 H SER A 16 -2.689 -0.203 -5.374 1.00 0.00 H new ATOM 0 HA SER A 16 -1.489 1.901 -6.827 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.725 1.792 -4.039 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.338 3.272 -4.895 1.00 0.00 H new ATOM 0 HG SER A 16 -4.551 2.615 -5.232 1.00 0.00 H new ATOM 241 N CYS A 17 0.082 0.850 -4.139 1.00 0.00 N ATOM 242 CA CYS A 17 1.335 0.923 -3.397 1.00 0.00 C ATOM 243 C CYS A 17 2.426 0.126 -4.107 1.00 0.00 C ATOM 244 O CYS A 17 3.604 0.235 -3.766 1.00 0.00 O ATOM 245 CB CYS A 17 1.121 0.362 -1.990 1.00 0.00 C ATOM 246 SG CYS A 17 0.645 1.694 -0.857 1.00 0.00 S ATOM 0 H CYS A 17 -0.553 0.117 -3.822 1.00 0.00 H new ATOM 0 HA CYS A 17 1.651 1.965 -3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.346 -0.404 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.035 -0.117 -1.638 1.00 0.00 H new