USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 116 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 31 CYS SG : rot 153:sc= -0.684 USER MOD Set 1.2: A 34 CYS SG : rot -65:sc= -0.688 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.136 K(o=-0.28,f=-9.3) USER MOD Set 1.4: A 44 CYS SG : rot 104:sc= 1.23 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0716) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 29 2.280 -4.205 -4.206 1.00 0.00 N ATOM 31 CA PRO A 29 3.403 -5.121 -4.310 1.00 0.00 C ATOM 32 C PRO A 29 4.263 -4.796 -5.533 1.00 0.00 C ATOM 33 O PRO A 29 3.742 -4.601 -6.631 1.00 0.00 O ATOM 34 CB PRO A 29 2.777 -6.505 -4.375 1.00 0.00 C ATOM 35 CG PRO A 29 1.326 -6.288 -4.773 1.00 0.00 C ATOM 36 CD PRO A 29 1.011 -4.811 -4.598 1.00 0.00 C ATOM 0 HA PRO A 29 4.086 -5.047 -3.464 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.292 -7.133 -5.102 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.846 -7.011 -3.412 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.164 -6.593 -5.807 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.665 -6.895 -4.154 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.633 -4.375 -5.522 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.247 -4.657 -3.836 1.00 0.00 H new ATOM 44 N VAL A 30 5.568 -4.748 -5.303 1.00 0.00 N ATOM 45 CA VAL A 30 6.506 -4.450 -6.372 1.00 0.00 C ATOM 46 C VAL A 30 7.089 -5.758 -6.912 1.00 0.00 C ATOM 47 O VAL A 30 7.456 -6.642 -6.140 1.00 0.00 O ATOM 48 CB VAL A 30 7.576 -3.478 -5.873 1.00 0.00 C ATOM 49 CG1 VAL A 30 8.426 -4.116 -4.773 1.00 0.00 C ATOM 50 CG2 VAL A 30 8.453 -2.986 -7.027 1.00 0.00 C ATOM 0 H VAL A 30 5.997 -4.911 -4.392 1.00 0.00 H new ATOM 0 HA VAL A 30 5.998 -3.955 -7.200 1.00 0.00 H new ATOM 0 HB VAL A 30 7.069 -2.613 -5.446 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.179 -3.404 -4.436 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.787 -4.393 -3.934 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.918 -5.007 -5.164 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.205 -2.296 -6.644 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.946 -3.837 -7.497 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.833 -2.474 -7.763 1.00 0.00 H new ATOM 60 N CYS A 31 7.158 -5.838 -8.233 1.00 0.00 N ATOM 61 CA CYS A 31 7.691 -7.021 -8.884 1.00 0.00 C ATOM 62 C CYS A 31 9.192 -6.816 -9.102 1.00 0.00 C ATOM 63 O CYS A 31 9.597 -5.931 -9.856 1.00 0.00 O ATOM 64 CB CYS A 31 6.960 -7.325 -10.192 1.00 0.00 C ATOM 65 SG CYS A 31 7.559 -8.906 -10.893 1.00 0.00 S ATOM 0 H CYS A 31 6.853 -5.102 -8.870 1.00 0.00 H new ATOM 0 HA CYS A 31 7.534 -7.891 -8.247 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.886 -7.381 -10.013 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.123 -6.517 -10.905 1.00 0.00 H new ATOM 0 HG CYS A 31 6.619 -9.447 -11.609 1.00 0.00 H new ATOM 70 N PHE A 32 9.975 -7.646 -8.429 1.00 0.00 N ATOM 71 CA PHE A 32 11.421 -7.565 -8.540 1.00 0.00 C ATOM 72 C PHE A 32 11.924 -8.369 -9.741 1.00 0.00 C ATOM 73 O PHE A 32 13.117 -8.655 -9.846 1.00 0.00 O ATOM 74 CB PHE A 32 12.002 -8.167 -7.259 1.00 0.00 C ATOM 75 CG PHE A 32 12.723 -7.152 -6.367 1.00 0.00 C ATOM 76 CD1 PHE A 32 13.979 -6.738 -6.686 1.00 0.00 C ATOM 77 CD2 PHE A 32 12.107 -6.666 -5.256 1.00 0.00 C ATOM 78 CE1 PHE A 32 14.647 -5.798 -5.858 1.00 0.00 C ATOM 79 CE2 PHE A 32 12.776 -5.727 -4.429 1.00 0.00 C ATOM 80 CZ PHE A 32 14.032 -5.312 -4.747 1.00 0.00 C ATOM 0 H PHE A 32 9.635 -8.378 -7.805 1.00 0.00 H new ATOM 0 HA PHE A 32 11.727 -6.528 -8.677 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.196 -8.629 -6.689 1.00 0.00 H new ATOM 0 HB3 PHE A 32 12.699 -8.961 -7.526 1.00 0.00 H new ATOM 0 HD1 PHE A 32 14.468 -7.124 -7.568 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.110 -6.995 -5.004 1.00 0.00 H new ATOM 0 HE1 PHE A 32 15.644 -5.469 -6.111 1.00 0.00 H new ATOM 0 HE2 PHE A 32 12.288 -5.341 -3.546 1.00 0.00 H new ATOM 0 HZ PHE A 32 14.540 -4.597 -4.117 1.00 0.00 H new ATOM 90 N SER A 33 10.991 -8.713 -10.616 1.00 0.00 N ATOM 91 CA SER A 33 11.324 -9.478 -11.805 1.00 0.00 C ATOM 92 C SER A 33 11.168 -8.604 -13.051 1.00 0.00 C ATOM 93 O SER A 33 12.020 -8.623 -13.938 1.00 0.00 O ATOM 94 CB SER A 33 10.448 -10.727 -11.919 1.00 0.00 C ATOM 95 OG SER A 33 10.847 -11.562 -13.003 1.00 0.00 O ATOM 0 H SER A 33 10.003 -8.476 -10.525 1.00 0.00 H new ATOM 0 HA SER A 33 12.362 -9.801 -11.724 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.499 -11.292 -10.988 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.408 -10.429 -12.054 1.00 0.00 H new ATOM 0 HG SER A 33 10.265 -12.349 -13.041 1.00 0.00 H new ATOM 101 N CYS A 34 10.072 -7.860 -13.079 1.00 0.00 N ATOM 102 CA CYS A 34 9.792 -6.981 -14.202 1.00 0.00 C ATOM 103 C CYS A 34 9.993 -5.536 -13.741 1.00 0.00 C ATOM 104 O CYS A 34 10.402 -4.682 -14.527 1.00 0.00 O ATOM 105 CB CYS A 34 8.389 -7.212 -14.765 1.00 0.00 C ATOM 106 SG CYS A 34 7.143 -7.029 -13.437 1.00 0.00 S ATOM 0 H CYS A 34 9.367 -7.848 -12.342 1.00 0.00 H new ATOM 0 HA CYS A 34 10.479 -7.199 -15.019 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.187 -6.499 -15.565 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.323 -8.208 -15.202 1.00 0.00 H new ATOM 0 HG CYS A 34 7.308 -7.969 -12.554 1.00 0.00 H new ATOM 111 N GLY A 35 9.695 -5.306 -12.472 1.00 0.00 N ATOM 112 CA GLY A 35 9.837 -3.978 -11.897 1.00 0.00 C ATOM 113 C GLY A 35 8.523 -3.199 -11.987 1.00 0.00 C ATOM 114 O GLY A 35 8.527 -1.970 -12.014 1.00 0.00 O ATOM 0 H GLY A 35 9.355 -6.017 -11.824 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.145 -4.060 -10.855 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.623 -3.434 -12.420 1.00 0.00 H new ATOM 118 N LYS A 36 7.430 -3.946 -12.030 1.00 0.00 N ATOM 119 CA LYS A 36 6.112 -3.342 -12.116 1.00 0.00 C ATOM 120 C LYS A 36 5.456 -3.361 -10.733 1.00 0.00 C ATOM 121 O LYS A 36 6.075 -3.773 -9.754 1.00 0.00 O ATOM 122 CB LYS A 36 5.278 -4.024 -13.201 1.00 0.00 C ATOM 123 CG LYS A 36 4.395 -3.011 -13.933 1.00 0.00 C ATOM 124 CD LYS A 36 4.815 -2.876 -15.398 1.00 0.00 C ATOM 125 CE LYS A 36 6.076 -2.021 -15.531 1.00 0.00 C ATOM 126 NZ LYS A 36 5.753 -0.588 -15.358 1.00 0.00 N ATOM 0 H LYS A 36 7.430 -4.966 -12.007 1.00 0.00 H new ATOM 0 HA LYS A 36 6.191 -2.298 -12.418 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.937 -4.519 -13.914 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.655 -4.798 -12.753 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.353 -3.324 -13.877 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.463 -2.041 -13.441 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.995 -3.864 -15.821 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.005 -2.427 -15.972 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.810 -2.327 -14.785 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.530 -2.182 -16.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.568 -0.011 -15.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.929 -0.345 -15.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.535 -0.400 -14.359 1.00 0.00 H new ATOM 140 N THR A 37 4.211 -2.909 -10.698 1.00 0.00 N ATOM 141 CA THR A 37 3.464 -2.869 -9.452 1.00 0.00 C ATOM 142 C THR A 37 2.151 -3.640 -9.593 1.00 0.00 C ATOM 143 O THR A 37 1.521 -3.613 -10.649 1.00 0.00 O ATOM 144 CB THR A 37 3.269 -1.401 -9.065 1.00 0.00 C ATOM 145 OG1 THR A 37 2.225 -0.952 -9.923 1.00 0.00 O ATOM 146 CG2 THR A 37 4.467 -0.530 -9.448 1.00 0.00 C ATOM 0 H THR A 37 3.701 -2.567 -11.512 1.00 0.00 H new ATOM 0 HA THR A 37 4.009 -3.363 -8.647 1.00 0.00 H new ATOM 0 HB THR A 37 3.097 -1.329 -7.991 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.033 -0.009 -9.738 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.277 0.501 -9.151 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.359 -0.895 -8.940 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.620 -0.575 -10.526 1.00 0.00 H new ATOM 154 N GLY A 38 1.776 -4.310 -8.513 1.00 0.00 N ATOM 155 CA GLY A 38 0.549 -5.087 -8.503 1.00 0.00 C ATOM 156 C GLY A 38 0.842 -6.571 -8.275 1.00 0.00 C ATOM 157 O GLY A 38 -0.052 -7.409 -8.385 1.00 0.00 O ATOM 0 H GLY A 38 2.301 -4.331 -7.639 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.113 -4.719 -7.719 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.024 -4.957 -9.450 1.00 0.00 H new ATOM 161 N HIS A 39 2.098 -6.853 -7.961 1.00 0.00 N ATOM 162 CA HIS A 39 2.521 -8.222 -7.717 1.00 0.00 C ATOM 163 C HIS A 39 3.989 -8.237 -7.290 1.00 0.00 C ATOM 164 O HIS A 39 4.747 -7.327 -7.624 1.00 0.00 O ATOM 165 CB HIS A 39 2.250 -9.100 -8.939 1.00 0.00 C ATOM 166 CG HIS A 39 3.103 -8.763 -10.139 1.00 0.00 C ATOM 167 ND1 HIS A 39 3.021 -7.550 -10.802 1.00 0.00 N ATOM 168 CD2 HIS A 39 4.057 -9.492 -10.787 1.00 0.00 C ATOM 169 CE1 HIS A 39 3.890 -7.561 -11.801 1.00 0.00 C ATOM 170 NE2 HIS A 39 4.531 -8.765 -11.791 1.00 0.00 N ATOM 0 H HIS A 39 2.837 -6.156 -7.870 1.00 0.00 H new ATOM 0 HA HIS A 39 1.937 -8.647 -6.900 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.417 -10.143 -8.669 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.200 -9.007 -9.215 1.00 0.00 H new ATOM 0 HD1 HIS A 39 2.397 -6.779 -10.562 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.373 -10.491 -10.527 1.00 0.00 H new ATOM 0 HE1 HIS A 39 4.061 -6.757 -12.501 1.00 0.00 H new ATOM 178 N ILE A 40 4.348 -9.280 -6.556 1.00 0.00 N ATOM 179 CA ILE A 40 5.714 -9.426 -6.080 1.00 0.00 C ATOM 180 C ILE A 40 6.470 -10.387 -7.000 1.00 0.00 C ATOM 181 O ILE A 40 5.858 -11.161 -7.734 1.00 0.00 O ATOM 182 CB ILE A 40 5.725 -9.846 -4.609 1.00 0.00 C ATOM 183 CG1 ILE A 40 5.035 -8.798 -3.734 1.00 0.00 C ATOM 184 CG2 ILE A 40 7.150 -10.142 -4.135 1.00 0.00 C ATOM 185 CD1 ILE A 40 3.641 -9.268 -3.313 1.00 0.00 C ATOM 0 H ILE A 40 3.717 -10.032 -6.279 1.00 0.00 H new ATOM 0 HA ILE A 40 6.236 -8.470 -6.119 1.00 0.00 H new ATOM 0 HB ILE A 40 5.155 -10.770 -4.513 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.640 -8.603 -2.848 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.956 -7.858 -4.280 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.130 -10.438 -3.086 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.572 -10.950 -4.733 1.00 0.00 H new ATOM 0 HG23 ILE A 40 7.764 -9.249 -4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.172 -8.505 -2.692 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.031 -9.439 -4.200 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.725 -10.195 -2.747 1.00 0.00 H new ATOM 197 N LYS A 41 7.791 -10.304 -6.931 1.00 0.00 N ATOM 198 CA LYS A 41 8.638 -11.156 -7.749 1.00 0.00 C ATOM 199 C LYS A 41 8.173 -12.607 -7.615 1.00 0.00 C ATOM 200 O LYS A 41 7.900 -13.271 -8.615 1.00 0.00 O ATOM 201 CB LYS A 41 10.111 -10.945 -7.394 1.00 0.00 C ATOM 202 CG LYS A 41 10.934 -12.197 -7.706 1.00 0.00 C ATOM 203 CD LYS A 41 12.414 -11.850 -7.881 1.00 0.00 C ATOM 204 CE LYS A 41 13.096 -12.825 -8.844 1.00 0.00 C ATOM 205 NZ LYS A 41 13.226 -14.162 -8.221 1.00 0.00 N ATOM 0 H LYS A 41 8.295 -9.660 -6.321 1.00 0.00 H new ATOM 0 HA LYS A 41 8.547 -10.888 -8.802 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.506 -10.097 -7.953 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.202 -10.699 -6.336 1.00 0.00 H new ATOM 0 HG2 LYS A 41 10.819 -12.922 -6.900 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.557 -12.667 -8.614 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.510 -10.832 -8.259 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.915 -11.879 -6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 41 12.517 -12.901 -9.765 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.081 -12.447 -9.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.691 -14.812 -8.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.797 -14.087 -7.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.282 -14.527 -7.983 1.00 0.00 H new ATOM 219 N ARG A 42 8.099 -13.059 -6.371 1.00 0.00 N ATOM 220 CA ARG A 42 7.673 -14.420 -6.094 1.00 0.00 C ATOM 221 C ARG A 42 6.280 -14.669 -6.675 1.00 0.00 C ATOM 222 O ARG A 42 5.952 -15.792 -7.055 1.00 0.00 O ATOM 223 CB ARG A 42 7.647 -14.694 -4.589 1.00 0.00 C ATOM 224 CG ARG A 42 6.950 -13.558 -3.838 1.00 0.00 C ATOM 225 CD ARG A 42 6.146 -14.098 -2.652 1.00 0.00 C ATOM 226 NE ARG A 42 6.370 -13.249 -1.461 1.00 0.00 N ATOM 227 CZ ARG A 42 7.485 -13.278 -0.718 1.00 0.00 C ATOM 228 NH1 ARG A 42 8.484 -14.111 -1.040 1.00 0.00 N ATOM 229 NH2 ARG A 42 7.602 -12.471 0.346 1.00 0.00 N ATOM 0 H ARG A 42 8.327 -12.507 -5.544 1.00 0.00 H new ATOM 0 HA ARG A 42 8.391 -15.094 -6.562 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.130 -15.634 -4.396 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.666 -14.809 -4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.692 -12.842 -3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.288 -13.021 -4.517 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.085 -14.118 -2.900 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.443 -15.125 -2.438 1.00 0.00 H new ATOM 0 HE ARG A 42 5.630 -12.602 -1.189 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.396 -14.723 -1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.332 -14.133 -0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.843 -11.835 0.590 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.450 -12.493 0.912 1.00 0.00 H new ATOM 243 N ASP A 43 5.495 -13.603 -6.725 1.00 0.00 N ATOM 244 CA ASP A 43 4.145 -13.690 -7.253 1.00 0.00 C ATOM 245 C ASP A 43 4.198 -13.697 -8.782 1.00 0.00 C ATOM 246 O ASP A 43 3.278 -14.184 -9.437 1.00 0.00 O ATOM 247 CB ASP A 43 3.302 -12.491 -6.815 1.00 0.00 C ATOM 248 CG ASP A 43 3.378 -12.157 -5.325 1.00 0.00 C ATOM 249 OD1 ASP A 43 4.041 -12.933 -4.602 1.00 0.00 O ATOM 250 OD2 ASP A 43 2.771 -11.135 -4.940 1.00 0.00 O ATOM 0 H ASP A 43 5.769 -12.673 -6.408 1.00 0.00 H new ATOM 0 HA ASP A 43 3.694 -14.606 -6.871 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.618 -11.617 -7.384 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.261 -12.683 -7.076 1.00 0.00 H new ATOM 255 N CYS A 44 5.287 -13.153 -9.306 1.00 0.00 N ATOM 256 CA CYS A 44 5.472 -13.090 -10.747 1.00 0.00 C ATOM 257 C CYS A 44 5.990 -14.448 -11.224 1.00 0.00 C ATOM 258 O CYS A 44 6.606 -15.186 -10.456 1.00 0.00 O ATOM 259 CB CYS A 44 6.411 -11.950 -11.147 1.00 0.00 C ATOM 260 SG CYS A 44 6.069 -11.433 -12.870 1.00 0.00 S ATOM 0 H CYS A 44 6.049 -12.752 -8.760 1.00 0.00 H new ATOM 0 HA CYS A 44 4.519 -12.875 -11.230 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.278 -11.105 -10.472 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.448 -12.272 -11.054 1.00 0.00 H new ATOM 0 HG CYS A 44 5.410 -10.312 -12.864 1.00 0.00 H new