USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 3 THR OG1 : rot 154:sc= -1.49! USER MOD Set 1.2: A 9 TYR OH : rot 150:sc= -0.411 USER MOD Set 1.3: A 10 HIS :FLIP no HE2:sc= -5.24! C(o=-8.8!,f=-7.1!) USER MOD Single : A 1 CYS N :NH3+ -121:sc= -2.87! (180deg=-3.97!) USER MOD Single : A 7 SER OG : rot 169:sc= -0.698 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.993 -4.430 -4.186 1.00 0.00 N ATOM 2 CA CYS A 1 2.333 -3.460 -3.108 1.00 0.00 C ATOM 3 C CYS A 1 3.662 -3.864 -2.482 1.00 0.00 C ATOM 4 O CYS A 1 4.105 -5.002 -2.630 1.00 0.00 O ATOM 5 CB CYS A 1 1.234 -3.478 -2.042 1.00 0.00 C ATOM 6 SG CYS A 1 1.571 -4.815 -0.881 1.00 0.00 S ATOM 0 H1 CYS A 1 1.896 -3.925 -5.090 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.749 -5.140 -4.266 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.096 -4.904 -3.956 1.00 0.00 H new ATOM 0 HA CYS A 1 2.413 -2.455 -3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.201 -2.523 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.259 -3.620 -2.508 1.00 0.00 H new ATOM 13 N CYS A 2 4.294 -2.933 -1.775 1.00 0.00 N ATOM 14 CA CYS A 2 5.567 -3.224 -1.129 1.00 0.00 C ATOM 15 C CYS A 2 5.452 -4.496 -0.298 1.00 0.00 C ATOM 16 O CYS A 2 6.332 -5.357 -0.331 1.00 0.00 O ATOM 17 CB CYS A 2 5.982 -2.059 -0.227 1.00 0.00 C ATOM 18 SG CYS A 2 4.999 -0.595 -0.635 1.00 0.00 S ATOM 0 H CYS A 2 3.951 -1.983 -1.636 1.00 0.00 H new ATOM 0 HA CYS A 2 6.324 -3.365 -1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.837 -2.327 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.043 -1.845 -0.357 1.00 0.00 H new ATOM 23 N THR A 3 4.356 -4.604 0.444 1.00 0.00 N ATOM 24 CA THR A 3 4.117 -5.771 1.288 1.00 0.00 C ATOM 25 C THR A 3 2.644 -6.130 1.296 1.00 0.00 C ATOM 26 O THR A 3 2.253 -7.232 0.914 1.00 0.00 O ATOM 27 CB THR A 3 4.533 -5.479 2.725 1.00 0.00 C ATOM 28 OG1 THR A 3 3.632 -4.525 3.284 1.00 0.00 O ATOM 29 CG2 THR A 3 5.957 -4.928 2.751 1.00 0.00 C ATOM 0 H THR A 3 3.619 -3.899 0.479 1.00 0.00 H new ATOM 0 HA THR A 3 4.702 -6.596 0.883 1.00 0.00 H new ATOM 0 HB THR A 3 4.502 -6.398 3.310 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.606 -4.631 4.258 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.248 -4.721 3.781 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.639 -5.662 2.321 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.001 -4.007 2.170 1.00 0.00 H new ATOM 37 N ALA A 4 1.835 -5.186 1.758 1.00 0.00 N ATOM 38 CA ALA A 4 0.400 -5.393 1.842 1.00 0.00 C ATOM 39 C ALA A 4 -0.259 -4.131 2.328 1.00 0.00 C ATOM 40 O ALA A 4 -1.300 -3.733 1.804 1.00 0.00 O ATOM 41 CB ALA A 4 0.088 -6.542 2.802 1.00 0.00 C ATOM 0 H ALA A 4 2.150 -4.271 2.080 1.00 0.00 H new ATOM 0 HA ALA A 4 0.017 -5.648 0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.991 -6.688 2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.560 -7.456 2.441 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.472 -6.302 3.793 1.00 0.00 H new ATOM 47 N LEU A 5 0.364 -3.502 3.322 1.00 0.00 N ATOM 48 CA LEU A 5 -0.162 -2.266 3.875 1.00 0.00 C ATOM 49 C LEU A 5 -0.922 -1.505 2.800 1.00 0.00 C ATOM 50 O LEU A 5 -0.352 -0.677 2.091 1.00 0.00 O ATOM 51 CB LEU A 5 0.980 -1.400 4.414 1.00 0.00 C ATOM 52 CG LEU A 5 2.021 -2.291 5.095 1.00 0.00 C ATOM 53 CD1 LEU A 5 3.056 -1.418 5.810 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.326 -3.195 6.115 1.00 0.00 C ATOM 0 H LEU A 5 1.228 -3.829 3.756 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.839 -2.506 4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.441 -0.841 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.592 -0.669 5.123 1.00 0.00 H new ATOM 0 HG LEU A 5 2.521 -2.903 4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.797 -2.054 6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.551 -0.773 5.084 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.558 -0.805 6.561 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.066 -3.831 6.601 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.826 -2.581 6.864 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.590 -3.818 5.607 1.00 0.00 H new ATOM 66 N CYS A 6 -2.210 -1.804 2.679 1.00 0.00 N ATOM 67 CA CYS A 6 -3.042 -1.150 1.681 1.00 0.00 C ATOM 68 C CYS A 6 -3.217 0.317 2.038 1.00 0.00 C ATOM 69 O CYS A 6 -4.299 0.884 1.895 1.00 0.00 O ATOM 70 CB CYS A 6 -4.403 -1.847 1.603 1.00 0.00 C ATOM 71 SG CYS A 6 -4.144 -3.624 1.381 1.00 0.00 S ATOM 0 H CYS A 6 -2.697 -2.490 3.256 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.558 -1.218 0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.974 -1.661 2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.985 -1.445 0.774 1.00 0.00 H new ATOM 76 N SER A 7 -2.131 0.917 2.505 1.00 0.00 N ATOM 77 CA SER A 7 -2.145 2.321 2.888 1.00 0.00 C ATOM 78 C SER A 7 -1.749 3.201 1.710 1.00 0.00 C ATOM 79 O SER A 7 -1.277 2.708 0.687 1.00 0.00 O ATOM 80 CB SER A 7 -1.179 2.549 4.049 1.00 0.00 C ATOM 81 OG SER A 7 -1.174 3.929 4.390 1.00 0.00 O ATOM 0 H SER A 7 -1.230 0.454 2.628 1.00 0.00 H new ATOM 0 HA SER A 7 -3.156 2.587 3.198 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.479 1.951 4.910 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.175 2.227 3.771 1.00 0.00 H new ATOM 0 HG SER A 7 -0.699 4.055 5.238 1.00 0.00 H new ATOM 87 N ARG A 8 -1.940 4.504 1.865 1.00 0.00 N ATOM 88 CA ARG A 8 -1.593 5.443 0.810 1.00 0.00 C ATOM 89 C ARG A 8 -0.139 5.884 0.954 1.00 0.00 C ATOM 90 O ARG A 8 0.185 7.057 0.766 1.00 0.00 O ATOM 91 CB ARG A 8 -2.511 6.665 0.879 1.00 0.00 C ATOM 92 CG ARG A 8 -3.966 6.222 0.696 1.00 0.00 C ATOM 93 CD ARG A 8 -4.216 5.855 -0.769 1.00 0.00 C ATOM 94 NE ARG A 8 -5.524 6.342 -1.194 1.00 0.00 N ATOM 95 CZ ARG A 8 -5.728 6.776 -2.434 1.00 0.00 C ATOM 96 NH1 ARG A 8 -6.907 7.210 -2.789 1.00 0.00 N ATOM 97 NH2 ARG A 8 -4.747 6.771 -3.296 1.00 0.00 N ATOM 0 H ARG A 8 -2.330 4.931 2.705 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.720 4.950 -0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.391 7.169 1.838 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.238 7.382 0.105 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.178 5.366 1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.640 7.022 1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.437 6.287 -1.398 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.164 4.774 -0.895 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.296 6.350 -0.528 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.672 7.216 -2.115 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.063 7.543 -3.741 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.825 6.434 -3.018 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.903 7.104 -4.248 1.00 0.00 H new ATOM 111 N TYR A 9 0.734 4.937 1.292 1.00 0.00 N ATOM 112 CA TYR A 9 2.150 5.250 1.460 1.00 0.00 C ATOM 113 C TYR A 9 3.034 4.070 1.049 1.00 0.00 C ATOM 114 O TYR A 9 4.172 4.265 0.623 1.00 0.00 O ATOM 115 CB TYR A 9 2.429 5.658 2.913 1.00 0.00 C ATOM 116 CG TYR A 9 2.959 4.485 3.704 1.00 0.00 C ATOM 117 CD1 TYR A 9 4.332 4.208 3.712 1.00 0.00 C ATOM 118 CD2 TYR A 9 2.081 3.683 4.441 1.00 0.00 C ATOM 119 CE1 TYR A 9 4.823 3.129 4.456 1.00 0.00 C ATOM 120 CE2 TYR A 9 2.572 2.602 5.182 1.00 0.00 C ATOM 121 CZ TYR A 9 3.944 2.325 5.189 1.00 0.00 C ATOM 122 OH TYR A 9 4.429 1.263 5.923 1.00 0.00 O ATOM 0 H TYR A 9 0.490 3.960 1.453 1.00 0.00 H new ATOM 0 HA TYR A 9 2.395 6.086 0.805 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.151 6.474 2.935 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.514 6.030 3.374 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.011 4.827 3.144 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.023 3.898 4.438 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.882 2.917 4.464 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.893 1.982 5.748 1.00 0.00 H new ATOM 0 HH TYR A 9 3.853 1.113 6.702 1.00 0.00 H new ATOM 132 N HIS A 10 2.510 2.850 1.161 1.00 0.00 N ATOM 133 CA HIS A 10 3.282 1.670 0.774 1.00 0.00 C ATOM 134 C HIS A 10 2.932 1.252 -0.648 1.00 0.00 C ATOM 135 O HIS A 10 2.086 0.383 -0.860 1.00 0.00 O ATOM 136 CB HIS A 10 3.008 0.501 1.731 1.00 0.00 C ATOM 137 CG HIS A 10 4.270 0.128 2.469 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.404 0.839 2.788 1.00 0.00 N flip ATOM 139 CD2 HIS A 10 4.468 -1.143 2.985 1.00 0.00 C flip ATOM 140 CE1 HIS A 10 6.286 0.024 3.489 1.00 0.00 C flip ATOM 141 NE2 HIS A 10 5.674 -1.158 3.581 1.00 0.00 N flip ATOM 0 H HIS A 10 1.572 2.654 1.510 1.00 0.00 H new ATOM 0 HA HIS A 10 4.340 1.929 0.826 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.230 0.778 2.442 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.637 -0.358 1.172 1.00 0.00 H new ATOM 0 HD1 HIS A 10 5.572 1.816 2.547 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.779 -1.972 2.920 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.258 0.291 3.876 1.00 0.00 H new ATOM 149 N CYS A 11 3.593 1.870 -1.619 1.00 0.00 N ATOM 150 CA CYS A 11 3.351 1.548 -3.018 1.00 0.00 C ATOM 151 C CYS A 11 1.921 1.919 -3.421 1.00 0.00 C ATOM 152 O CYS A 11 1.729 2.816 -4.239 1.00 0.00 O ATOM 153 CB CYS A 11 3.616 0.058 -3.243 1.00 0.00 C ATOM 154 SG CYS A 11 5.266 -0.354 -2.622 1.00 0.00 S ATOM 0 H CYS A 11 4.296 2.592 -1.464 1.00 0.00 H new ATOM 0 HA CYS A 11 4.028 2.129 -3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.862 -0.539 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.544 -0.180 -4.304 1.00 0.00 H new ATOM 159 N LEU A 12 0.935 1.242 -2.817 1.00 0.00 N ATOM 160 CA LEU A 12 -0.493 1.509 -3.080 1.00 0.00 C ATOM 161 C LEU A 12 -1.240 0.265 -3.584 1.00 0.00 C ATOM 162 O LEU A 12 -2.371 0.018 -3.164 1.00 0.00 O ATOM 163 CB LEU A 12 -0.683 2.660 -4.080 1.00 0.00 C ATOM 164 CG LEU A 12 -2.177 2.902 -4.296 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.828 3.307 -2.973 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.365 4.025 -5.319 1.00 0.00 C ATOM 0 H LEU A 12 1.098 0.499 -2.137 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.921 1.799 -2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.207 3.566 -3.704 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.202 2.417 -5.027 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.643 1.988 -4.664 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.893 3.479 -3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.693 2.510 -2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.363 4.221 -2.604 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.429 4.200 -5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.898 4.937 -4.948 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.902 3.738 -6.263 1.00 0.00 H new ATOM 178 N PRO A 13 -0.658 -0.510 -4.466 1.00 0.00 N ATOM 179 CA PRO A 13 -1.316 -1.733 -5.019 1.00 0.00 C ATOM 180 C PRO A 13 -2.057 -2.549 -3.959 1.00 0.00 C ATOM 181 O PRO A 13 -3.027 -3.249 -4.277 1.00 0.00 O ATOM 182 CB PRO A 13 -0.149 -2.525 -5.595 1.00 0.00 C ATOM 183 CG PRO A 13 0.846 -1.495 -6.009 1.00 0.00 C ATOM 184 CD PRO A 13 0.686 -0.323 -5.039 1.00 0.00 C ATOM 0 HA PRO A 13 -2.085 -1.482 -5.749 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.271 -3.205 -4.854 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.464 -3.133 -6.443 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.859 -1.896 -5.970 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.669 -1.176 -7.036 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.454 -0.338 -4.266 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.770 0.634 -5.553 1.00 0.00 H new ATOM 192 N CYS A 14 -1.601 -2.463 -2.705 1.00 0.00 N ATOM 193 CA CYS A 14 -2.242 -3.206 -1.624 1.00 0.00 C ATOM 194 C CYS A 14 -2.209 -4.707 -1.912 1.00 0.00 C ATOM 195 O CYS A 14 -2.952 -5.189 -2.768 1.00 0.00 O ATOM 196 CB CYS A 14 -3.698 -2.749 -1.489 1.00 0.00 C ATOM 197 SG CYS A 14 -4.645 -3.972 -0.546 1.00 0.00 S ATOM 0 H CYS A 14 -0.803 -1.895 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.702 -3.013 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.739 -1.781 -0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.140 -2.617 -2.477 1.00 0.00 H new ATOM 202 N CYS A 15 -1.353 -5.452 -1.206 1.00 0.00 N ATOM 203 CA CYS A 15 -1.279 -6.897 -1.440 1.00 0.00 C ATOM 204 C CYS A 15 -2.312 -7.627 -0.587 1.00 0.00 C ATOM 205 O CYS A 15 -2.391 -7.331 0.594 1.00 0.00 O ATOM 206 CB CYS A 15 0.120 -7.459 -1.135 1.00 0.00 C ATOM 207 SG CYS A 15 1.379 -6.487 -1.997 1.00 0.00 S ATOM 208 OXT CYS A 15 -3.005 -8.473 -1.127 1.00 0.00 O ATOM 0 H CYS A 15 -0.721 -5.094 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.489 -7.061 -2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.304 -7.436 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.178 -8.502 -1.446 1.00 0.00 H new