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 Single : A 1 CYS N :NH3+ 143:sc= -2.17! (180deg=-3.99!) USER MOD Single : A 3 THR OG1 : rot 140:sc= -1.62! USER MOD Single : A 7 SER OG : rot 164:sc= -8.23! USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -5.26! C(o=-5.3!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.931 -3.905 -4.508 1.00 0.00 N ATOM 2 CA CYS A 1 1.968 -3.472 -3.084 1.00 0.00 C ATOM 3 C CYS A 1 3.240 -4.001 -2.434 1.00 0.00 C ATOM 4 O CYS A 1 3.483 -5.208 -2.413 1.00 0.00 O ATOM 5 CB CYS A 1 0.739 -4.022 -2.366 1.00 0.00 C ATOM 6 SG CYS A 1 -0.054 -5.255 -3.430 1.00 0.00 S ATOM 0 H1 CYS A 1 0.952 -4.131 -4.777 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.288 -3.138 -5.113 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.527 -4.748 -4.630 1.00 0.00 H new ATOM 0 HA CYS A 1 1.963 -2.384 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.027 -4.472 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.042 -3.215 -2.138 1.00 0.00 H new ATOM 13 N CYS A 2 4.051 -3.089 -1.910 1.00 0.00 N ATOM 14 CA CYS A 2 5.304 -3.471 -1.268 1.00 0.00 C ATOM 15 C CYS A 2 5.110 -4.706 -0.395 1.00 0.00 C ATOM 16 O CYS A 2 5.394 -5.828 -0.816 1.00 0.00 O ATOM 17 CB CYS A 2 5.830 -2.309 -0.419 1.00 0.00 C ATOM 18 SG CYS A 2 4.824 -0.835 -0.725 1.00 0.00 S ATOM 0 H CYS A 2 3.865 -2.086 -1.916 1.00 0.00 H new ATOM 0 HA CYS A 2 6.031 -3.709 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.796 -2.572 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.873 -2.108 -0.664 1.00 0.00 H new ATOM 23 N THR A 3 4.627 -4.492 0.822 1.00 0.00 N ATOM 24 CA THR A 3 4.398 -5.594 1.748 1.00 0.00 C ATOM 25 C THR A 3 2.960 -6.073 1.665 1.00 0.00 C ATOM 26 O THR A 3 2.688 -7.213 1.290 1.00 0.00 O ATOM 27 CB THR A 3 4.671 -5.143 3.183 1.00 0.00 C ATOM 28 OG1 THR A 3 3.646 -4.243 3.594 1.00 0.00 O ATOM 29 CG2 THR A 3 6.033 -4.450 3.258 1.00 0.00 C ATOM 0 H THR A 3 4.387 -3.571 1.190 1.00 0.00 H new ATOM 0 HA THR A 3 5.073 -6.405 1.474 1.00 0.00 H new ATOM 0 HB THR A 3 4.680 -6.010 3.843 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.401 -4.429 4.524 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.223 -4.131 4.283 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.812 -5.144 2.944 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.036 -3.581 2.601 1.00 0.00 H new ATOM 37 N ALA A 4 2.046 -5.188 2.033 1.00 0.00 N ATOM 38 CA ALA A 4 0.629 -5.509 2.020 1.00 0.00 C ATOM 39 C ALA A 4 -0.176 -4.274 2.361 1.00 0.00 C ATOM 40 O ALA A 4 -1.219 -4.016 1.759 1.00 0.00 O ATOM 41 CB ALA A 4 0.333 -6.614 3.036 1.00 0.00 C ATOM 0 H ALA A 4 2.262 -4.241 2.345 1.00 0.00 H new ATOM 0 HA ALA A 4 0.352 -5.858 1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.731 -6.848 3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.905 -7.506 2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.615 -6.276 4.033 1.00 0.00 H new ATOM 47 N LEU A 5 0.318 -3.513 3.333 1.00 0.00 N ATOM 48 CA LEU A 5 -0.368 -2.297 3.751 1.00 0.00 C ATOM 49 C LEU A 5 -0.909 -1.554 2.538 1.00 0.00 C ATOM 50 O LEU A 5 -0.221 -0.720 1.951 1.00 0.00 O ATOM 51 CB LEU A 5 0.577 -1.375 4.532 1.00 0.00 C ATOM 52 CG LEU A 5 1.769 -2.169 5.067 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.670 -1.241 5.881 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.268 -3.304 5.962 1.00 0.00 C ATOM 0 H LEU A 5 1.180 -3.714 3.840 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.195 -2.585 4.401 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.928 -0.570 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.041 -0.909 5.359 1.00 0.00 H new ATOM 0 HG LEU A 5 2.332 -2.587 4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.521 -1.804 6.264 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.027 -0.431 5.245 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.105 -0.825 6.715 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.118 -3.869 6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.706 -2.887 6.798 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.622 -3.965 5.384 1.00 0.00 H new ATOM 66 N CYS A 6 -2.149 -1.861 2.175 1.00 0.00 N ATOM 67 CA CYS A 6 -2.786 -1.211 1.038 1.00 0.00 C ATOM 68 C CYS A 6 -3.062 0.245 1.379 1.00 0.00 C ATOM 69 O CYS A 6 -4.150 0.762 1.126 1.00 0.00 O ATOM 70 CB CYS A 6 -4.095 -1.927 0.706 1.00 0.00 C ATOM 71 SG CYS A 6 -3.911 -3.691 1.070 1.00 0.00 S ATOM 0 H CYS A 6 -2.730 -2.552 2.649 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.126 -1.258 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.913 -1.505 1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.346 -1.784 -0.345 1.00 0.00 H new ATOM 76 N SER A 7 -2.067 0.891 1.974 1.00 0.00 N ATOM 77 CA SER A 7 -2.203 2.283 2.375 1.00 0.00 C ATOM 78 C SER A 7 -1.786 3.226 1.257 1.00 0.00 C ATOM 79 O SER A 7 -1.553 2.806 0.123 1.00 0.00 O ATOM 80 CB SER A 7 -1.347 2.554 3.608 1.00 0.00 C ATOM 81 OG SER A 7 -0.476 3.643 3.340 1.00 0.00 O ATOM 0 H SER A 7 -1.161 0.474 2.188 1.00 0.00 H new ATOM 0 HA SER A 7 -3.253 2.463 2.604 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.982 2.783 4.464 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.770 1.666 3.867 1.00 0.00 H new ATOM 0 HG SER A 7 -0.111 3.985 4.183 1.00 0.00 H new ATOM 87 N ARG A 8 -1.697 4.507 1.594 1.00 0.00 N ATOM 88 CA ARG A 8 -1.312 5.520 0.624 1.00 0.00 C ATOM 89 C ARG A 8 0.155 5.896 0.801 1.00 0.00 C ATOM 90 O ARG A 8 0.589 6.956 0.353 1.00 0.00 O ATOM 91 CB ARG A 8 -2.190 6.766 0.800 1.00 0.00 C ATOM 92 CG ARG A 8 -2.949 7.051 -0.498 1.00 0.00 C ATOM 93 CD ARG A 8 -1.996 7.677 -1.514 1.00 0.00 C ATOM 94 NE ARG A 8 -2.679 7.887 -2.784 1.00 0.00 N ATOM 95 CZ ARG A 8 -2.044 8.413 -3.823 1.00 0.00 C ATOM 96 NH1 ARG A 8 -2.675 8.593 -4.950 1.00 0.00 N ATOM 97 NH2 ARG A 8 -0.788 8.751 -3.717 1.00 0.00 N ATOM 0 H ARG A 8 -1.886 4.866 2.530 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.452 5.116 -0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.894 6.614 1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.572 7.623 1.067 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.369 6.128 -0.897 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.785 7.723 -0.304 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.621 8.627 -1.134 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.132 7.029 -1.660 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.661 7.625 -2.875 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.657 8.329 -5.033 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.187 8.998 -5.749 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.295 8.611 -2.835 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.300 9.155 -4.516 1.00 0.00 H new ATOM 111 N TYR A 9 0.920 5.021 1.452 1.00 0.00 N ATOM 112 CA TYR A 9 2.337 5.289 1.665 1.00 0.00 C ATOM 113 C TYR A 9 3.194 4.123 1.184 1.00 0.00 C ATOM 114 O TYR A 9 4.323 4.323 0.737 1.00 0.00 O ATOM 115 CB TYR A 9 2.625 5.574 3.143 1.00 0.00 C ATOM 116 CG TYR A 9 1.780 4.691 4.031 1.00 0.00 C ATOM 117 CD1 TYR A 9 0.729 5.247 4.770 1.00 0.00 C ATOM 118 CD2 TYR A 9 2.059 3.322 4.131 1.00 0.00 C ATOM 119 CE1 TYR A 9 -0.043 4.435 5.611 1.00 0.00 C ATOM 120 CE2 TYR A 9 1.285 2.510 4.969 1.00 0.00 C ATOM 121 CZ TYR A 9 0.234 3.066 5.710 1.00 0.00 C ATOM 122 OH TYR A 9 -0.526 2.267 6.539 1.00 0.00 O ATOM 0 H TYR A 9 0.588 4.136 1.834 1.00 0.00 H new ATOM 0 HA TYR A 9 2.595 6.173 1.082 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.681 5.404 3.352 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.421 6.622 3.363 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.513 6.302 4.692 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.871 2.893 3.562 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.852 4.865 6.183 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.498 1.454 5.044 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.202 1.343 6.490 1.00 0.00 H new ATOM 132 N HIS A 10 2.658 2.908 1.258 1.00 0.00 N ATOM 133 CA HIS A 10 3.413 1.743 0.800 1.00 0.00 C ATOM 134 C HIS A 10 2.972 1.352 -0.605 1.00 0.00 C ATOM 135 O HIS A 10 2.046 0.562 -0.779 1.00 0.00 O ATOM 136 CB HIS A 10 3.227 0.552 1.750 1.00 0.00 C ATOM 137 CG HIS A 10 4.533 0.258 2.438 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.563 -0.419 1.805 1.00 0.00 N ATOM 139 CD2 HIS A 10 4.996 0.554 3.696 1.00 0.00 C ATOM 140 CE1 HIS A 10 6.586 -0.506 2.674 1.00 0.00 C ATOM 141 NE2 HIS A 10 6.294 0.071 3.842 1.00 0.00 N ATOM 0 H HIS A 10 1.727 2.705 1.621 1.00 0.00 H new ATOM 0 HA HIS A 10 4.469 2.012 0.788 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.456 0.777 2.487 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.890 -0.323 1.194 1.00 0.00 H new ATOM 0 HD1 HIS A 10 5.548 -0.785 0.853 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.439 1.081 4.456 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.529 -0.984 2.454 1.00 0.00 H new ATOM 149 N CYS A 11 3.650 1.912 -1.602 1.00 0.00 N ATOM 150 CA CYS A 11 3.331 1.619 -2.994 1.00 0.00 C ATOM 151 C CYS A 11 1.934 2.128 -3.353 1.00 0.00 C ATOM 152 O CYS A 11 1.796 2.994 -4.213 1.00 0.00 O ATOM 153 CB CYS A 11 3.422 0.114 -3.236 1.00 0.00 C ATOM 154 SG CYS A 11 5.047 -0.484 -2.702 1.00 0.00 S ATOM 0 H CYS A 11 4.420 2.568 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 11 4.051 2.132 -3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.634 -0.402 -2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.271 -0.105 -4.293 1.00 0.00 H new ATOM 159 N LEU A 12 0.917 1.587 -2.672 1.00 0.00 N ATOM 160 CA LEU A 12 -0.486 1.979 -2.884 1.00 0.00 C ATOM 161 C LEU A 12 -1.379 0.758 -3.155 1.00 0.00 C ATOM 162 O LEU A 12 -2.436 0.631 -2.544 1.00 0.00 O ATOM 163 CB LEU A 12 -0.624 3.015 -4.014 1.00 0.00 C ATOM 164 CG LEU A 12 -2.098 3.356 -4.238 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.807 2.189 -4.932 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.773 3.652 -2.896 1.00 0.00 C ATOM 0 H LEU A 12 1.040 0.867 -1.960 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.826 2.446 -1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.069 3.918 -3.760 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.190 2.622 -4.933 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.165 4.239 -4.874 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.856 2.441 -5.087 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.334 1.996 -5.895 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.736 1.298 -4.308 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.823 3.894 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.700 2.776 -2.251 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.277 4.497 -2.418 1.00 0.00 H new ATOM 178 N PRO A 13 -0.990 -0.137 -4.045 1.00 0.00 N ATOM 179 CA PRO A 13 -1.795 -1.357 -4.376 1.00 0.00 C ATOM 180 C PRO A 13 -2.428 -2.025 -3.148 1.00 0.00 C ATOM 181 O PRO A 13 -3.151 -1.381 -2.381 1.00 0.00 O ATOM 182 CB PRO A 13 -0.777 -2.287 -5.027 1.00 0.00 C ATOM 183 CG PRO A 13 0.253 -1.396 -5.635 1.00 0.00 C ATOM 184 CD PRO A 13 0.256 -0.093 -4.833 1.00 0.00 C ATOM 0 HA PRO A 13 -2.644 -1.109 -5.013 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.331 -2.956 -4.291 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.248 -2.915 -5.784 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.235 -1.868 -5.606 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.024 -1.202 -6.683 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.131 -0.027 -4.187 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.279 0.777 -5.490 1.00 0.00 H new ATOM 192 N CYS A 14 -2.170 -3.329 -2.980 1.00 0.00 N ATOM 193 CA CYS A 14 -2.736 -4.074 -1.852 1.00 0.00 C ATOM 194 C CYS A 14 -2.279 -5.535 -1.865 1.00 0.00 C ATOM 195 O CYS A 14 -2.848 -6.362 -2.577 1.00 0.00 O ATOM 196 CB CYS A 14 -4.268 -4.027 -1.925 1.00 0.00 C ATOM 197 SG CYS A 14 -4.985 -4.617 -0.368 1.00 0.00 S ATOM 0 H CYS A 14 -1.581 -3.882 -3.603 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.386 -3.610 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.599 -3.008 -2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.619 -4.643 -2.753 1.00 0.00 H new ATOM 202 N CYS A 15 -1.252 -5.850 -1.072 1.00 0.00 N ATOM 203 CA CYS A 15 -0.745 -7.223 -1.009 1.00 0.00 C ATOM 204 C CYS A 15 -0.980 -7.816 0.374 1.00 0.00 C ATOM 205 O CYS A 15 -1.876 -7.346 1.055 1.00 0.00 O ATOM 206 CB CYS A 15 0.755 -7.269 -1.336 1.00 0.00 C ATOM 207 SG CYS A 15 0.996 -6.946 -3.097 1.00 0.00 S ATOM 208 OXT CYS A 15 -0.264 -8.738 0.731 1.00 0.00 O ATOM 0 H CYS A 15 -0.762 -5.185 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.286 -7.811 -1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.291 -6.528 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.166 -8.244 -1.074 1.00 0.00 H new